   |
AMPAC 8 User Manual |
| |
AMPAC 8 User Manual |
COSMO-RS is the solvation model of Andreas Klamt. COSMO is an abbreviation for "Conductor-like Screening Model" and belongs to the class of dielectric continuum models. [27] COSMO-RS is an extension of the original COSMO model, where the RS stands for "Real Solvents." [28]
When COSMO is used, parameters for water are assumed. These parameters may be overridden by the use of keywords. The solvent's dielectric constant can be set by DIELEC (or EPS). Similarly, the index of refraction of the solvent can be set by IOFR (or REFRACT). Similarly the solvent's molecular radius for use in the integration is specified by RSOLV.
The molecular surface is defined in COSMO as the sum of overlapping van der Waals radii, RαvdW, about each atom, α. (These van der Waals radii can be set by keyword VDW.) The solvent is approximated as a sphere of radius, Rsolv (which is set by RSOLV). The surface available to the solvent's centers is therefore given as the surface defined by the sum of overlapping radii, Rα, where Rα = RαvdW + Rsolv. The effective charges which are responsible for the dielectric screening will not be located at the centers of solvent molecules but instead located at distance, δSC from the molecular center. (The effective molecular radius, δSC, is set by DELSC.) The solvent accessible surface is then defined by the sum of overlapping radii, Rα*, where Rα* = Rα - δSC. (By default, DELSC is set to being equal to RSOLV, which makes Rα* = RαvdW. In general, DELSC should not be adjusted.)
The basic grid for the solvent accessible surface is constructed for each individual atom, α, with points distributed evenly on a sphere of radius Rα. Grid points for atom, α, that fall within the van der Waals radii of another atom, β, will be discarded so that each grid point is uniquely associated with a single atom. Surviving points are then contracted to the sphere of radius, Rα*, which then represents the allowed positions for the screening charges and define the solvent accessible surface. Each of the screening points are grouped into compact segments. NSPA (number of segments per atom) determines the number of segments used and may be specified by the user. (Increasing NSPA improves accuracy but also correspondingly increases computation time.) This algorithm the procedure to generate a relatively small number of segments composed of sets of basic points needed to compute the segment interaction components.
The electrostatic interaction energies are computed between distinct pairs of solvation segments. The interaction between two segments is calculated simply as the sum of pairwise Coulomb interactions over the points in each segment. If the distance between segments is greater than a certain distance (set by DISEX), then a two point approximation is used in place of an exact summation.
This section contains an alphabetical list of all COSMO keywords. Note, certain COSMO dedicated keywords, are also used with AMSOL's SM5C and SM5CR models.
| COSMO | Invoke the COSMO solvation model. |
| COSMOWRT | Write out data for further COSMO processing. |
| DELSC | Specify the effective molecular radius of the desired solvent. |
| DIELEC | Specify the dielectric constant for desired solvent. (Equivalent to EPS) |
| DISEX | Distance threshold for using two-point interaction approximation. |
| EPS | Specify the dielectric constant for desired solvent. (Equivalent to DIELEC) |
| IOFR | Specify the index of refraction of the desired solvent. (Equivalent to REFRACT) |
| NSPA | Specify the number of segments per atom. |
| REFRACT | Specify the index of refraction of the desired solvent. (Equivalent to IOFR) |
| RSOLV | Specify the molecular radius of the desired solvent. |
| VDW | Specify an element's van der Waals radius. |
am1 rhf singlet cosmo 1scf bonds grad t=auto Alanine COSMO C 0.000000 0 0.000000 0 0.000000 0 C 1.530000 1 0.000000 0 0.000000 0 O 2.154300 1 1.059800 1 0.000000 0 N 2.105600 1 -1.154500 1 0.000000 1 C 3.562000 1 -1.256300 1 0.000000 1 C 3.970900 1 -2.730700 1 0.000000 1 O 3.116500 1 -3.615500 1 0.000000 1 N 5.237200 1 -2.976800 1 0.000000 1 C 5.724600 1 -4.353100 1 0.000000 1 H -0.360500 1 1.018100 1 0.000000 1 H -0.360500 1 -0.509000 1 -0.881700 1 H -0.360500 1 -0.509000 1 0.881700 1 H 1.545000 1 -1.993400 1 0.000000 1 H 3.957200 1 -0.773700 1 -0.881700 1 H 5.895800 1 -2.212400 1 0.000000 1 H 6.804600 1 -4.353100 1 0.000000 1 H 5.365100 1 -4.862800 1 -0.881700 1 H 5.365100 1 -4.862800 1 0.881700 1 C 4.121800 1 -0.572600 1 1.249000 1 H 3.834800 1 0.468600 1 1.249300 1 H 5.199200 1 -0.648400 1 1.249300 1 H 3.727200 1 -1.054500 1 2.131300 1 0 0.000000 0 0.000000 0 0.000000 0
Timestamp: 2004-02-12-14-41-04-0000003214-hpux
SUMMARY OF AM1 CALCULATION
Feb-12-2004
AMPAC Version 8.13
Presented by:
Semichem, Inc.
PO Box 1649
Shawnee KS 66222
(913)268-3271
(913)268-3445 (fax)
FORMULA: C6H12N2O2
Alanine
COSMO
1SCF WAS SPECIFIED, SO NO OPTIMIZATION ATTEMPTED
SCF FIELD WAS ACHIEVED
FINAL HEAT OF FORMATION = -83.390942 kcal ** 
= -348.991092 kJ **
ELECTRONIC ENERGY = -9445.424626 eV
CORE-CORE REPULSION = 7456.602843 eV
TOTAL ENERGY = -1988.821782 eV **
DIELECTRIC CONSTANT = 78.355
GRADIENT NORM = 279.339854
RMS GRADIENT NORM = 36.062620
DIPOLE = 4.214808 debyes
NO. OF FILLED LEVELS = 29 (OCC = 2)
MOLECULAR POINT GROUP = C1 0.100000
MOLECULAR WEIGHT = 144.173
COMPUTATION TIME = 0.10 seconds
** ENERGY INCLUDES SOLVATION ENERGY
FINAL GEOMETRY OBTAINED CHARGE
AM1 RHF SINGLET COSMO 1SCF BONDS GRAD T=AUTO
Alanine
COSMO
C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.2568
C 1.530000 1 0.000000 0 0.000000 0 1 0 0 0.3446
O 1.230011 1 120.501208 1 0.000000 0 2 1 0 -0.5552
N 1.290033 1 116.499504 1 -180.000000 1 2 1 3 -0.3261
C 1.459953 1 120.497883 1 -180.000000 1 4 2 1 -0.0125
C 1.530051 1 109.498837 1 -180.000000 1 5 4 2 0.3337
O 1.229988 1 120.500930 1 -0.000000 1 6 5 4 -0.5435
N 1.289993 1 116.498549 1 -180.000000 1 6 5 4 -0.3267
C 1.460055 1 120.499075 1 -180.000000 1 8 6 5 -0.0815
H 1.080041 1 109.498594 1 -0.000000 1 1 2 3 0.1127
H 1.080017 1 109.499044 1 119.997576 1 1 2 3 0.1184
H 1.080017 1 109.499044 1 -119.997576 1 1 2 3 0.1183
H 1.008973 1 119.747429 1 -0.000000 1 4 2 1 0.2835
H 1.080037 1 109.503566 1 -60.003303 1 5 4 2 0.1450
H 1.008990 1 119.749793 1 -0.000000 1 8 6 5 0.2838
H 1.080000 1 109.500984 1 -180.000000 1 9 8 6 0.1118
H 1.080014 1 109.496406 1 60.001100 1 9 8 6 0.0935
H 1.080014 1 109.496406 1 -60.001100 1 9 8 6 0.0934
C 1.529975 1 109.501915 1 60.001401 1 5 4 2 -0.2385
H 1.080031 1 109.499686 1 -60.040097 1 19 5 4 0.1093
H 1.080063 1 109.502690 1 179.967663 1 19 5 4 0.0982
H 1.079995 1 109.501824 1 59.959724 1 19 5 4 0.0947
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
Timestamp: 2004-02-12-14-41-04-0000003214-hpux
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* AMPAC Version 8.13
* Presented by:
*
* Semichem, Inc.
* PO Box 1649
* Shawnee KS 66222
* (913)268-3271
* (913)268-3445 (fax)
*
* 1SCF - READ KEYWORD BUT DO 1 SCF AND THEN STOP
* COSMO - SOLVATION MODEL IN USE
* DIELEC= - THE DIELECTRIC CONSTANT IS 78.355
* or EPS=
* REFRACT= - THE SOLVENT INDEX OF REFRACTION IS 1.3328
* or IOFR=
* T=AUTO - AUTOMATIC DETERMINATION OF ALLOWED TIME
* BONDS - FINAL BOND-ORDER MATRIX TO BE PRINTED
* GRADIENTS- ALL GRADIENTS TO BE PRINTED
* SINGLET - IS THE REQUIRED SPIN MULTIPLICITY
* AM1 - THE AM1 HAMILTONIAN TO BE USED
*******************************************************************************
AM1 RHF SINGLET COSMO 1SCF BONDS GRAD T=AUTO
Alanine
COSMO
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.53000 * 1
3 O 1.23001 * 120.50121 * 2 1
4 N 1.29003 * 116.49950 * -180.00000 * 2 1 3
5 C 1.45995 * 120.49788 * -180.00000 * 4 2 1
6 C 1.53005 * 109.49884 * -180.00000 * 5 4 2
7 O 1.22999 * 120.50093 * -0.00000 * 6 5 4
8 N 1.28999 * 116.49855 * -180.00000 * 6 5 4
9 C 1.46005 * 120.49908 * -180.00000 * 8 6 5
10 H 1.08004 * 109.49859 * -0.00000 * 1 2 3
11 H 1.08002 * 109.49904 * 119.99758 * 1 2 3
12 H 1.08002 * 109.49904 * -119.99758 * 1 2 3
13 H 1.00897 * 119.74743 * -0.00000 * 4 2 1
14 H 1.08004 * 109.50357 * -60.00330 * 5 4 2
15 H 1.00899 * 119.74979 * -0.00000 * 8 6 5
16 H 1.08000 * 109.50098 * -180.00000 * 9 8 6
17 H 1.08001 * 109.49641 * 60.00110 * 9 8 6
18 H 1.08001 * 109.49641 * -60.00110 * 9 8 6
19 C 1.52997 * 109.50191 * 60.00140 * 5 4 2
20 H 1.08003 * 109.49969 * -60.04010 * 19 5 4
21 H 1.08006 * 109.50269 * 179.96766 * 19 5 4
22 H 1.08000 * 109.50182 * 59.95972 * 19 5 4
CARTESIAN COORDINATES READ IN BUT CALCULATION TO BE RUN IN INTERNAL COORDINATES.
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C1 0.10000000
SINGLET STATE CALCULATION
** REFERENCES TO PARAMETERS **
H (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
N (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
O (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 6 0.0000 0.0000 0.0000
2 6 1.5300 0.0000 0.0000
3 8 2.1543 1.0598 0.0000
4 7 2.1056 -1.1545 -0.0000
5 6 3.5620 -1.2563 0.0000
6 6 3.9709 -2.7307 -0.0000
7 8 3.1165 -3.6155 -0.0000
8 7 5.2372 -2.9768 -0.0000
9 6 5.7246 -4.3531 -0.0000
10 1 -0.3605 1.0181 0.0000
11 1 -0.3605 -0.5090 -0.8817
12 1 -0.3605 -0.5090 0.8817
13 1 1.5450 -1.9934 -0.0000
14 1 3.9572 -0.7737 -0.8817
15 1 5.8958 -2.2124 0.0000
16 1 6.8046 -4.3531 -0.0000
17 1 5.3651 -4.8628 -0.8817
18 1 5.3651 -4.8628 0.8817
19 6 4.1218 -0.5726 1.2490
20 1 3.8348 0.4686 1.2493
21 1 5.1992 -0.6484 1.2493
22 1 3.7272 -1.0545 2.1313
COSMO VAN DER WAALS RADII (ANGSTROMS):
H 1.080 DEFAULT COSMO VALUE
C 1.530 DEFAULT COSMO VALUE
N 1.480 DEFAULT COSMO VALUE
O 1.360 DEFAULT COSMO VALUE
STANDARD DEVIATION ON ENERGY (KCAL) 0.00233388854
STANDARD DEVIATION ON GRADIENT (KCAL/A,RD,RD) 0.42667667 1.19464631 0.86309175
AM1 RHF SINGLET COSMO 1SCF BONDS GRAD T=AUTO
Alanine
COSMO
1SCF WAS SPECIFIED, SO NO OPTIMIZATION ATTEMPTED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
VERSION 8.13
Feb-12-2004
FINAL HEAT OF FORMATION = -83.390942 kcal ** 
= -348.991092 kJ **
ELECTRONIC ENERGY = -9445.424626 eV
CORE-CORE REPULSION = 7456.602843 eV
TOTAL ENERGY = -1988.821782 eV **
COSMO TOTAL SURFACE = 81.80 squared angstroms 
COSMO POLARIZATION ENERGY = -1.222711 eV ( 178 SEGMENTS) 
DIELECTRIC CONSTANT = 78.355
GRADIENT NORM = 279.339854
RMS GRADIENT NORM = 36.062620
MOLECULAR POINT GROUP = C1 0.100000
NO. OF FILLED LEVELS = 29 (OCC = 2)
MOLECULAR WEIGHT = 144.173
SCF CALCULATIONS = 1
COMPUTATION TIME = 0.09 seconds
** ENERGY INCLUDES SOLVATION ENERGY
FINAL POINT AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 2 C BOND 1.530000 -4.502079 kcal/angstrom
2 3 O BOND 1.230011 -93.995653 kcal/angstrom
3 3 O ANGLE 120.501208 10.310205 kcal/radian
4 4 N BOND 1.290033 -152.505805 kcal/angstrom
5 4 N ANGLE 116.499504 0.194657 kcal/radian
6 4 N DIHEDRAL -180.000000 -3.488670 kcal/radian
7 5 C BOND 1.459953 -18.529784 kcal/angstrom
8 5 C ANGLE 120.497883 -27.515671 kcal/radian
9 5 C DIHEDRAL -180.000000 -3.511067 kcal/radian
10 6 C BOND 1.530051 -41.503329 kcal/angstrom
11 6 C ANGLE 109.498837 -10.062338 kcal/radian
12 6 C DIHEDRAL -180.000000 -5.014627 kcal/radian
13 7 O BOND 1.229988 -98.311621 kcal/angstrom
14 7 O ANGLE 120.500930 -6.884287 kcal/radian
15 7 O DIHEDRAL -0.000000 -0.189520 kcal/radian
16 8 N BOND 1.289993 -139.515455 kcal/angstrom
17 8 N ANGLE 116.498549 -10.710787 kcal/radian
18 8 N DIHEDRAL -180.000000 3.041801 kcal/radian
19 9 C BOND 1.460055 12.046215 kcal/angstrom
20 9 C ANGLE 120.499075 -13.093045 kcal/radian
21 9 C DIHEDRAL -180.000000 -0.159804 kcal/radian
22 10 H BOND 1.080041 -31.688301 kcal/angstrom
23 10 H ANGLE 109.498594 1.479074 kcal/radian
24 10 H DIHEDRAL -0.000000 -0.003468 kcal/radian
25 11 H BOND 1.080017 -33.371425 kcal/angstrom
26 11 H ANGLE 109.499044 -1.053018 kcal/radian
27 11 H DIHEDRAL 119.997576 0.656857 kcal/radian
28 12 H BOND 1.080017 -33.369291 kcal/angstrom
29 12 H ANGLE 109.499044 -1.060471 kcal/radian
30 12 H DIHEDRAL -119.997576 -0.651472 kcal/radian
31 13 H BOND 1.008973 6.259371 kcal/angstrom
32 13 H ANGLE 119.747429 -8.194604 kcal/radian
33 13 H DIHEDRAL -0.000000 0.403411 kcal/radian
34 14 H BOND 1.080037 -40.966670 kcal/angstrom
35 14 H ANGLE 109.503566 3.036808 kcal/radian
36 14 H DIHEDRAL -60.003303 0.436064 kcal/radian
37 15 H BOND 1.008990 8.264233 kcal/angstrom
38 15 H ANGLE 119.749793 -8.279753 kcal/radian
39 15 H DIHEDRAL -0.000000 0.587578 kcal/radian
40 16 H BOND 1.080000 -35.582139 kcal/angstrom
41 16 H ANGLE 109.500984 2.790450 kcal/radian
42 16 H DIHEDRAL -180.000000 0.008126 kcal/radian
43 17 H BOND 1.080014 -36.734416 kcal/angstrom
44 17 H ANGLE 109.496406 0.860052 kcal/radian
45 17 H DIHEDRAL 60.001100 0.750370 kcal/radian
46 18 H BOND 1.080014 -36.733983 kcal/angstrom
47 18 H ANGLE 109.496406 0.868793 kcal/radian
48 18 H DIHEDRAL -60.001100 -0.760457 kcal/radian
49 19 C BOND 1.529975 -21.924997 kcal/angstrom
50 19 C ANGLE 109.501915 -17.188750 kcal/radian
51 19 C DIHEDRAL 60.001401 -4.032416 kcal/radian
52 20 H BOND 1.080031 -32.626946 kcal/angstrom
53 20 H ANGLE 109.499686 -4.561912 kcal/radian
54 20 H DIHEDRAL -60.040097 2.040486 kcal/radian
55 21 H BOND 1.080063 -32.323524 kcal/angstrom
56 21 H ANGLE 109.502690 -3.259014 kcal/radian
57 21 H DIHEDRAL 179.967663 -2.032350 kcal/radian
58 22 H BOND 1.079995 -33.493942 kcal/angstrom
59 22 H ANGLE 109.501824 -3.528112 kcal/radian
60 22 H DIHEDRAL 59.959724 -0.561290 kcal/radian
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 C
2 C 1.53000 * 1
3 O 1.23001 * 120.50121 * 2 1
4 N 1.29003 * 116.49950 * -180.00000 * 2 1 3
5 C 1.45995 * 120.49788 * -180.00000 * 4 2 1
6 C 1.53005 * 109.49884 * -180.00000 * 5 4 2
7 O 1.22999 * 120.50093 * -0.00000 * 6 5 4
8 N 1.28999 * 116.49855 * -180.00000 * 6 5 4
9 C 1.46005 * 120.49908 * -180.00000 * 8 6 5
10 H 1.08004 * 109.49859 * -0.00000 * 1 2 3
11 H 1.08002 * 109.49904 * 119.99758 * 1 2 3
12 H 1.08002 * 109.49904 * -119.99758 * 1 2 3
13 H 1.00897 * 119.74743 * -0.00000 * 4 2 1
14 H 1.08004 * 109.50357 * -60.00330 * 5 4 2
15 H 1.00899 * 119.74979 * -0.00000 * 8 6 5
16 H 1.08000 * 109.50098 * -180.00000 * 9 8 6
17 H 1.08001 * 109.49641 * 60.00110 * 9 8 6
18 H 1.08001 * 109.49641 * -60.00110 * 9 8 6
19 C 1.52997 * 109.50191 * 60.00140 * 5 4 2
20 H 1.08003 * 109.49969 * -60.04010 * 19 5 4
21 H 1.08006 * 109.50269 * 179.96766 * 19 5 4
22 H 1.08000 * 109.50182 * 59.95972 * 19 5 4
MOLECULAR POINT GROUP SYMMETRY CRITERIA
C1 0.10000000
RHF EIGENVALUES
-41.81396 -40.35794 -36.30505 -36.09391 -33.06237 -29.92116 -28.34710 -25.26183
-21.92331 -21.44020 -19.36080 -18.18188 -17.37348 -17.14943 -16.42464 -16.31681
-15.03373 -14.81171 -14.20713 -13.78316 -13.66196 -13.53663 -13.30871 -13.12980
-12.79853 -11.42701 -11.03606 -10.71996 -10.53968 1.20697 1.41741 1.71774
2.24021 3.19319 3.58570 3.82107 4.07830 4.33385 4.40872 4.48981
4.55524 4.56399 4.72673 4.86780 4.94614 4.98933 5.07735 5.19370
6.12785 6.23050 6.70434 6.86341
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 C -0.2568 4.2568
2 C 0.3446 3.6554
3 O -0.5552 6.5552
4 N -0.3261 5.3261
5 C -0.0125 4.0125
6 C 0.3337 3.6663
7 O -0.5435 6.5435
8 N -0.3267 5.3267
9 C -0.0815 4.0815
10 H 0.1127 0.8873
11 H 0.1184 0.8816
12 H 0.1183 0.8817
13 H 0.2835 0.7165
14 H 0.1450 0.8550
15 H 0.2838 0.7162
16 H 0.1118 0.8882
17 H 0.0935 0.9065
18 H 0.0934 0.9066
19 C -0.2385 4.2385
20 H 0.1093 0.8907
21 H 0.0982 0.9018
22 H 0.0947 0.9053
DIPOLE (DEBYE) X Y Z TOTAL
POINT-CHG. 3.244 -2.388 0.168 4.031
HYBRID 0.127 -0.139 -0.027 0.188
SUM 3.370 -2.527 0.141 4.215
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 C 1.5300 0.0000 0.0000
3 O 2.1543 1.0598 0.0000
4 N 2.1056 -1.1545 -0.0000
5 C 3.5620 -1.2563 0.0000
6 C 3.9709 -2.7307 -0.0000
7 O 3.1165 -3.6155 -0.0000
8 N 5.2372 -2.9768 -0.0000
9 C 5.7246 -4.3531 -0.0000
10 H -0.3605 1.0181 0.0000
11 H -0.3605 -0.5090 -0.8817
12 H -0.3605 -0.5090 0.8817
13 H 1.5450 -1.9934 -0.0000
14 H 3.9572 -0.7737 -0.8817
15 H 5.8958 -2.2124 0.0000
16 H 6.8046 -4.3531 -0.0000
17 H 5.3651 -4.8628 -0.8817
18 H 5.3651 -4.8628 0.8817
19 C 4.1218 -0.5726 1.2490
20 H 3.8348 0.4686 1.2493
21 H 5.1992 -0.6484 1.2493
22 H 3.7272 -1.0545 2.1313
ATOMIC ORBITAL ELECTRON POPULATIONS
1.22192 0.90900 1.06509 1.06082 1.19794 0.90938 0.82474 0.72330
1.90669 1.71560 1.33198 1.60091 1.45500 1.07476 1.11062 1.68568
1.21615 0.82392 0.94053 1.03194 1.19355 0.82993 0.90275 0.74010
1.90693 1.51904 1.51428 1.60322 1.45481 1.07961 1.12580 1.66649
1.21509 1.01855 0.80994 1.03794 0.88727 0.88165 0.88169 0.71647
0.85499 0.71620 0.88820 0.90652 0.90658 1.21924 1.02300 1.03544
0.96085 0.89074 0.90184 0.90532
BOND ORDERS AND VALENCIES
C 1 C 2 O 3 N 4 C 5 C 6
------------------------------------------------------------------------------
C 1 3.929934
C 2 0.932099 3.829377
O 3 0.045819 1.580707 1.837451
N 4 0.025755 1.262508 0.163610 3.297657
C 5 0.020148 0.010342 0.005522 0.930877 3.899497
C 6 0.000946 0.006607 0.000131 0.004213 0.902627 3.847225
O 7 0.000016 0.000078 0.000150 0.003083 0.051117 1.577924
N 8 0.000359 0.000925 0.000068 0.003992 0.025310 1.293040
C 9 0.000168 0.000458 0.000028 0.001317 0.018941 0.011332
H 10 0.972716 0.003286 0.000615 0.005079 0.001953 0.000117
H 11 0.965316 0.006926 0.007157 0.003330 0.000013 0.000002
H 12 0.965325 0.006902 0.007184 0.003306 0.000008 0.000006
H 13 0.000642 0.009151 0.016274 0.866716 0.011540 0.000903
H 14 0.000041 0.003447 0.002419 0.006115 0.937118 0.007518
H 15 0.000001 0.000001 0.000001 0.000027 0.000385 0.009498
H 16 0.000015 0.000041 0.000003 0.000110 0.000915 0.007752
H 17 0.000000 0.000000 0.000000 0.000001 0.000017 0.004673
H 18 0.000000 0.000001 0.000000 0.000004 0.000028 0.004657
C 19 0.000211 0.004683 0.004741 0.009473 0.972173 0.008201
H 20 0.000008 0.000362 0.002625 0.000334 0.002671 0.006544
H 21 0.000333 0.000567 0.000377 0.007261 0.004110 0.000113
H 22 0.000018 0.000286 0.000019 0.000546 0.003683 0.000422
O 7 N 8 C 9 H 10 H 11 H 12
------------------------------------------------------------------------------
O 7 1.849558
N 8 0.170304 3.318991
C 9 0.005246 0.929434 3.882285
H 10 0.000003 0.000040 0.000021 0.987292
H 11 0.000000 0.000001 0.000000 0.001660 0.985992
H 12 0.000001 0.000001 0.000000 0.001664 0.001212 0.986002
H 13 0.005877 0.000182 0.000026 0.000074 0.000234 0.000226
H 14 0.005762 0.002907 0.000082 0.000010 0.000053 0.000074
H 15 0.016594 0.871917 0.011528 0.000000 0.000000 0.000000
H 16 0.000046 0.003094 0.968991 0.000002 0.000000 0.000000
H 17 0.002934 0.005861 0.967111 0.000000 0.000000 0.000000
H 18 0.002920 0.005865 0.967109 0.000000 0.000000 0.000000
C 19 0.006384 0.004932 0.000361 0.000013 0.000083 0.000079
H 20 0.001005 0.000554 0.000051 0.000003 0.000000 0.000001
H 21 0.000085 0.000142 0.000033 0.000032 0.000004 0.000010
H 22 0.000031 0.000065 0.000048 0.000006 0.000001 0.000001
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------------------
H 13 0.919610
H 14 0.003505 0.978973
H 15 0.000008 0.000204 0.919457
H 16 0.000001 0.000007 0.000447 0.987501
H 17 0.000000 0.000062 0.003411 0.003030 0.991262
H 18 0.000000 0.000070 0.003448 0.003037 0.004047 0.991272
C 19 0.003221 0.003375 0.000510 0.000006 0.000099 0.000081
H 20 0.000055 0.000288 0.000009 0.000006 0.000014 0.000004
H 21 0.000883 0.000019 0.001471 0.000000 0.000000 0.000000
H 22 0.000092 0.005897 0.000000 0.000002 0.000001 0.000001
C 19 H 20 H 21 H 22
------------------------------------------------------
C 19 3.935267
H 20 0.969785 0.988062
H 21 0.971040 0.001762 0.990365
H 22 0.975817 0.001979 0.002122 0.991035
FULL COMPUTATION TIME : 0.10 SECONDS
Process Info: 0.2u 0.3s 0:01 55%
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The Van der Waals radii for each element used in the COSMO calculation. These default values may be overridden using the VDW keyword. |
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The solvation energy is directly included in the heat of formation and total energy. |
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Total surface area in the COSMO calculation. |
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COSMO polarization energy. |
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| Simulated Annealing |  |
AMSOL Model Module |
Copyright © 1994, 1997, 2004, Semichem, Inc. All rights reserved. | ||