Wall clock time and date at job start Tue Jan 14 2020 11:47:33 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21288 * 1 3 3 C 1.50706 * 119.99987 * 2 1 4 4 S 1.80997 * 109.46956 * 359.97438 * 3 2 1 5 5 C 1.76199 * 100.00098 * 180.02562 * 4 3 2 6 6 N 1.30187 * 125.67689 * 359.69409 * 5 4 3 7 7 N 1.40162 * 108.03510 * 179.90861 * 6 5 4 8 8 C 1.34913 * 107.41004 * 0.35522 * 7 6 5 9 9 O 1.21829 * 126.21041 * 179.76961 * 8 7 6 10 10 N 1.34787 * 107.57410 * 359.78856 * 8 7 6 11 11 N 1.34778 * 120.00165 * 179.97438 * 2 1 3 12 12 C 1.39955 * 119.99433 * 4.64121 * 11 2 1 13 13 C 1.38959 * 120.08608 * 144.94066 * 12 11 2 14 14 C 1.38257 * 120.48969 * 180.02562 * 13 12 11 15 15 C 1.38087 * 120.15086 * 0.04333 * 14 13 12 16 16 C 1.50459 * 120.27185 * 179.71489 * 15 14 13 17 17 C 1.52594 * 111.18143 * 156.95991 * 16 15 14 18 18 O 1.43318 * 110.32843 * 55.87763 * 17 16 15 19 Xx 1.43353 * 111.34416 * 294.33044 * 18 17 16 20 19 O 1.41993 * 122.03207 * 221.22412 * 19 18 17 21 20 C 1.39540 * 119.44678 * 359.83773 * 15 14 13 22 21 C 1.38733 * 120.65531 * 0.16676 * 21 15 14 23 22 H 1.08999 * 109.47213 * 119.99592 * 3 2 1 24 23 H 1.08997 * 109.46944 * 239.99843 * 3 2 1 25 24 H 0.97006 * 126.29906 * 180.14782 * 7 6 5 26 25 H 0.96998 * 119.99995 * 184.64052 * 11 2 1 27 26 H 1.08005 * 119.75447 * 359.77166 * 13 12 11 28 27 H 1.08003 * 119.92557 * 180.02562 * 14 13 12 29 28 H 1.08997 * 109.13338 * 36.52193 * 16 15 14 30 29 H 1.08995 * 109.08798 * 277.36626 * 16 15 14 31 30 H 1.08993 * 109.32913 * 295.61496 * 17 16 15 32 31 H 1.09004 * 109.32291 * 176.14119 * 17 16 15 33 32 H 0.96707 * 114.00243 * 0.02562 * 20 19 18 34 33 H 1.07999 * 120.27986 * 179.97438 * 22 21 15 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2129 0.0000 0.0000 3 6 1.9664 1.3052 0.0000 4 16 0.7902 2.6808 -0.0008 5 6 1.9102 4.0411 -0.0014 6 7 3.2092 3.9550 0.0043 7 7 3.7304 5.2561 -0.0007 8 6 2.6854 6.1095 -0.0017 9 8 2.7497 7.3261 -0.0017 10 7 1.5574 5.3717 -0.0021 11 7 1.8868 -1.1672 0.0005 12 6 1.1904 -2.3772 -0.0970 13 6 1.7431 -3.4448 -0.7940 14 6 1.0622 -4.6438 -0.8960 15 6 -0.1772 -4.7901 -0.3049 16 6 -0.9234 -6.0915 -0.4197 17 6 -1.9345 -6.2490 0.7123 18 8 -2.8320 -5.1319 0.7372 19 8 -2.7035 -2.9526 1.9474 20 6 -0.7328 -3.7200 0.3975 21 6 -0.0542 -2.5146 0.5032 22 1 2.5930 1.3629 0.8900 23 1 2.5931 1.3629 -0.8900 24 1 4.6696 5.4985 -0.0002 25 1 2.8544 -1.1685 0.0685 26 1 2.7099 -3.3359 -1.2629 27 1 1.5005 -5.4678 -1.4395 28 1 -0.2117 -6.9161 -0.3803 29 1 -1.4487 -6.1182 -1.3743 30 1 -1.4053 -6.3077 1.6632 31 1 -2.5041 -7.1662 0.5621 32 1 -3.5747 -3.1920 2.2924 33 1 -0.4901 -1.6902 1.0479 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300024353061.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:47:33 Heat of formation + Delta-G solvation = 106.249107 kcal Electronic energy + Delta-G solvation = -23245.724095 eV Core-core repulsion = 19249.177401 eV Total energy + Delta-G solvation = -3996.546694 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.076 amu Computer time = 3.39 seconds Orbital eigenvalues (eV) -41.17453 -39.40077 -39.32480 -36.29982 -34.94583 -34.75918 -32.20649 -31.85224 -31.26963 -30.27386 -30.09021 -28.14009 -27.60001 -23.78911 -23.41667 -21.62656 -21.19188 -20.86564 -19.40514 -18.07879 -17.44704 -16.63134 -16.32683 -16.17147 -15.53473 -15.40036 -15.29517 -14.60868 -14.47256 -14.22821 -14.11993 -13.96591 -13.78780 -13.65370 -13.46989 -12.94270 -12.67464 -12.59850 -12.34878 -12.21157 -11.20984 -10.96787 -10.84613 -10.33223 -10.30637 -10.07491 -9.85747 -9.72892 -8.90147 -8.76433 -8.65952 -8.40138 -7.92104 -7.01226 -6.30687 -5.44318 -1.93925 0.25567 0.43109 1.70078 2.12139 2.59516 2.78005 2.83163 3.62083 3.87014 3.87829 4.14422 4.22957 4.37480 4.43927 4.71768 4.76250 4.80386 5.00529 5.06758 5.08075 5.18075 5.24131 5.37967 5.41496 5.45254 5.49107 5.59637 5.72029 6.04722 6.23185 6.72287 6.94291 7.49888 7.53544 7.61304 8.09383 8.46311 9.93169 10.24499 Molecular weight = 308.08amu Principal moments of inertia in cm(-1) A = 0.032519 B = 0.002727 C = 0.002548 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 860.821524 B =10266.748707 C =10987.679483 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.489 6.489 2 C 0.535 3.465 3 C -0.154 4.154 4 S 0.065 5.935 5 C 0.200 3.800 6 N -0.398 5.398 7 N -0.584 5.584 8 C 0.580 3.420 9 O -0.646 6.646 10 N -0.649 5.649 11 N -0.667 5.667 12 C 0.191 3.809 13 C -0.138 4.138 14 C -0.062 4.062 15 C -0.103 4.103 16 C -0.102 4.102 17 C 0.046 3.954 18 O -0.436 6.436 19 O -0.593 6.593 20 C 0.253 3.747 21 C -0.118 4.118 22 H 0.124 0.876 23 H 0.124 0.876 24 H 0.404 0.596 25 H 0.423 0.577 26 H 0.155 0.845 27 H 0.163 0.837 28 H 0.091 0.909 29 H 0.092 0.908 30 H 0.056 0.944 31 H 0.109 0.891 32 H 0.342 0.658 33 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.693 -31.100 -2.418 31.411 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.361 6.361 2 C 0.322 3.678 3 C -0.305 4.305 4 S 0.290 5.710 5 C -0.193 4.193 6 N -0.242 5.242 7 N -0.333 5.333 8 C 0.272 3.728 9 O -0.529 6.529 10 N -0.423 5.423 11 N -0.315 5.315 12 C 0.094 3.906 13 C -0.158 4.158 14 C -0.080 4.080 15 C -0.105 4.105 16 C -0.139 4.139 17 C -0.037 4.037 18 O -0.375 6.375 19 O -0.422 6.422 20 C 0.238 3.762 21 C -0.138 4.138 22 H 0.142 0.858 23 H 0.143 0.857 24 H 0.244 0.756 25 H 0.262 0.738 26 H 0.172 0.828 27 H 0.180 0.820 28 H 0.109 0.891 29 H 0.110 0.890 30 H 0.073 0.927 31 H 0.125 0.875 32 H 0.177 0.823 33 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges 2.101 -30.156 -2.668 30.346 hybrid contribution 1.686 0.208 0.538 1.782 sum 3.787 -29.947 -2.130 30.261 Atomic orbital electron populations 1.90820 1.13367 1.86560 1.45313 1.20318 0.88095 0.84489 0.74948 1.23498 1.03891 0.93955 1.09203 1.85819 1.02263 0.88548 1.94360 1.25889 0.93674 0.97992 1.01712 1.76824 1.08309 1.01905 1.37142 1.48606 1.08938 1.04255 1.71550 1.19511 0.82562 0.87836 0.82864 1.90712 1.86009 1.10499 1.65680 1.74382 1.24494 0.97720 1.45732 1.43493 1.11260 1.02996 1.73758 1.17250 0.90896 0.86980 0.95429 1.21287 1.02581 0.92487 0.99438 1.20723 0.89969 0.98414 0.98909 1.20226 0.94557 0.97417 0.98252 1.21479 0.97563 0.92624 1.02282 1.22403 0.92262 0.93233 0.95806 1.95051 1.25992 1.21616 1.94889 1.93548 1.37977 1.40057 1.70636 1.29550 0.60701 0.92772 0.93129 1.21404 0.93057 0.98370 1.00991 0.85770 0.85748 0.75570 0.73832 0.82755 0.81975 0.89053 0.89020 0.92674 0.87508 0.82250 0.79887 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.49 -7.96 13.31 5.55 0.07 -7.88 16 2 C 0.53 6.58 7.69 -10.98 -0.08 6.49 16 3 C -0.15 -2.11 5.67 36.01 0.20 -1.90 16 4 S 0.07 1.32 21.45 -107.50 -2.31 -0.99 16 5 C 0.20 5.20 8.33 -88.19 -0.73 4.46 16 6 N -0.40 -9.91 11.98 30.72 0.37 -9.54 16 7 N -0.58 -15.61 7.39 27.70 0.20 -15.40 16 8 C 0.58 18.31 9.41 -86.79 -0.82 17.50 16 9 O -0.65 -22.09 18.06 5.07 0.09 -22.00 16 10 N -0.65 -20.09 11.63 -16.33 -0.19 -20.28 16 11 N -0.67 -5.18 5.34 -9.84 -0.05 -5.23 16 12 C 0.19 1.56 6.30 -83.65 -0.53 1.03 16 13 C -0.14 -0.63 9.95 -39.31 -0.39 -1.02 16 14 C -0.06 -0.26 9.72 -39.63 -0.39 -0.64 16 15 C -0.10 -0.78 5.79 -104.31 -0.60 -1.38 16 16 C -0.10 -0.63 5.95 -28.21 -0.17 -0.80 16 17 C 0.05 0.43 7.08 36.95 0.26 0.69 16 18 O -0.44 -6.69 14.34 -57.22 -0.82 -7.51 16 19 O -0.59 -10.85 17.84 -57.22 -1.02 -11.87 16 20 C 0.25 2.98 9.43 -38.91 -0.37 2.61 16 21 C -0.12 -1.38 8.51 -39.17 -0.33 -1.71 16 22 H 0.12 1.55 8.14 -51.92 -0.42 1.13 16 23 H 0.12 1.54 8.14 -51.92 -0.42 1.12 16 24 H 0.40 9.30 8.96 -182.55 -1.64 7.67 16 25 H 0.42 1.65 8.82 -40.82 -0.36 1.29 16 26 H 0.15 0.21 8.06 -52.48 -0.42 -0.21 16 27 H 0.16 0.09 8.06 -52.48 -0.42 -0.34 16 28 H 0.09 0.24 8.12 -51.93 -0.42 -0.18 16 29 H 0.09 0.54 8.14 -51.93 -0.42 0.12 16 30 H 0.06 0.49 8.14 -51.93 -0.42 0.07 16 31 H 0.11 0.74 8.14 -51.93 -0.42 0.31 16 32 H 0.34 5.27 9.26 45.56 0.42 5.70 16 33 H 0.18 2.70 6.20 -52.49 -0.33 2.38 16 LS Contribution 313.37 15.07 4.72 4.72 Total: -1.00 -43.45 313.37 -8.16 -51.61 By element: Atomic # 1 Polarization: 24.34 SS G_CDS: -5.28 Total: 19.06 kcal Atomic # 6 Polarization: 29.27 SS G_CDS: -3.95 Total: 25.33 kcal Atomic # 7 Polarization: -50.79 SS G_CDS: 0.33 Total: -50.46 kcal Atomic # 8 Polarization: -47.59 SS G_CDS: -1.68 Total: -49.27 kcal Atomic # 16 Polarization: 1.32 SS G_CDS: -2.31 Total: -0.99 kcal Total LS contribution 4.72 Total: 4.72 kcal Total: -43.45 -8.16 -51.61 kcal The number of atoms in the molecule is 33 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300024353061.mol2 34 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 157.855 kcal (2) G-P(sol) polarization free energy of solvation -43.450 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 114.405 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.156 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.606 kcal (6) G-S(sol) free energy of system = (1) + (5) 106.249 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.39 seconds