Wall clock time and date at job start Wed Jan 15 2020 12:32:53 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.09006 * 110.67377 * 19.29450 * 4 2 1 6 6 C 1.54897 * 110.75537 * 256.06675 * 4 2 1 7 7 C 1.54270 * 104.19540 * 203.74210 * 6 4 2 8 8 C 1.53874 * 106.59796 * 23.60328 * 7 6 4 9 9 H 1.08998 * 110.03557 * 240.71819 * 8 7 6 10 10 N 1.46503 * 110.02966 * 119.33422 * 8 7 6 11 11 S 1.65603 * 119.99885 * 96.45234 * 10 8 7 12 12 O 1.42095 * 106.40383 * 178.53915 * 11 10 8 13 13 O 1.42103 * 106.40451 * 311.46225 * 11 10 8 14 14 C 1.76200 * 107.21845 * 65.00089 * 11 10 8 15 15 C 1.38232 * 120.00098 * 270.27632 * 14 11 10 16 16 C 1.38240 * 120.00208 * 179.97438 * 15 14 11 17 17 C 1.38233 * 119.99740 * 359.97339 * 16 15 14 18 Xx 1.81004 * 119.99702 * 179.97438 * 17 16 15 19 18 F 9.92986 * 124.76702 * 259.51565 * 4 1 2 20 19 F 1.61006 * 89.99756 * 135.00148 * 18 17 16 21 20 F 1.60996 * 90.00123 * 315.00112 * 18 17 16 22 21 F 1.61001 * 89.99860 * 225.00054 * 18 17 16 23 22 F 1.61000 * 90.00019 * 45.00387 * 18 17 16 24 23 C 1.38231 * 120.00261 * 359.96086 * 17 16 15 25 24 C 1.38237 * 119.99897 * 89.99763 * 14 11 10 26 25 C 1.54462 * 106.68856 * 359.84712 * 8 7 6 27 26 H 1.09002 * 110.48018 * 322.41473 * 6 4 2 28 27 H 1.08997 * 110.48721 * 85.05714 * 6 4 2 29 28 H 1.09000 * 110.03175 * 142.89201 * 7 6 4 30 29 H 1.09004 * 110.02748 * 264.32081 * 7 6 4 31 30 H 0.96993 * 120.00242 * 276.45276 * 10 8 7 32 31 H 1.08005 * 120.00365 * 359.97383 * 15 14 11 33 32 H 1.07996 * 120.00015 * 179.97438 * 16 15 14 34 33 H 1.07997 * 120.00425 * 180.02562 * 24 17 16 35 34 H 1.07995 * 119.99946 * 0.21234 * 25 14 11 36 35 H 1.09004 * 110.48872 * 217.71019 * 26 8 7 37 36 H 1.09001 * 110.49036 * 95.06347 * 26 8 7 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 1 1.3317 -2.1212 -0.3270 6 6 2.5493 -1.5993 1.4134 7 6 3.7353 -2.5488 1.1453 8 6 4.1778 -2.3002 -0.3073 9 1 4.0764 -3.2154 -0.8905 10 7 5.5679 -1.8385 -0.3363 11 16 6.7935 -2.9185 -0.6086 12 8 7.9986 -2.1657 -0.6106 13 8 6.5636 -4.0152 0.2653 14 6 6.5901 -3.5362 -2.2462 15 6 5.8183 -4.6610 -2.4698 16 6 5.6583 -5.1453 -3.7546 17 6 6.2696 -4.5045 -4.8159 18 9 5.8766 -5.7046 -7.9942 19 9 5.7978 -3.6423 -7.0300 20 9 6.3236 -6.6357 -5.9662 21 9 7.6382 -4.9561 -6.7631 22 9 4.4832 -5.3219 -6.2332 23 6 7.0403 -3.3789 -4.5926 24 6 7.1977 -2.8926 -3.3081 25 6 3.2429 -1.2097 -0.8753 26 1 2.8962 -0.6791 1.8835 27 1 1.8017 -2.0892 2.0371 28 1 4.5545 -2.3252 1.8287 29 1 3.4190 -3.5848 1.2671 30 1 5.7705 -0.9004 -0.1960 31 1 5.3402 -5.1615 -1.6406 32 1 5.0556 -6.0243 -3.9292 33 1 7.5177 -2.8780 -5.4217 34 1 7.7998 -2.0132 -3.1336 35 1 3.0053 -1.4166 -1.9189 36 1 3.6998 -0.2252 -0.7751 RHF calculation, no. of doubly occupied orbitals= 66 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300010860088.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:32:53 Heat of formation + Delta-G solvation = 194.197928 kcal Electronic energy + Delta-G solvation = -33263.094962 eV Core-core repulsion = 27463.081074 eV Total energy + Delta-G solvation = -5800.013888 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 37.24 seconds Orbital eigenvalues (eV) -43.29921 -43.17493 -43.06517 -43.00177 -42.76446 -40.72326 -38.72978 -37.77456 -36.49583 -36.40770 -33.24868 -32.72096 -32.40870 -32.22863 -28.35248 -27.05326 -24.34688 -24.04032 -21.27765 -20.43192 -20.30579 -18.92180 -18.00638 -17.52180 -17.07139 -16.27192 -16.15250 -15.82031 -15.36880 -15.12917 -15.00139 -14.86805 -14.09077 -14.02707 -13.69674 -13.57413 -13.44981 -13.42226 -13.26119 -13.11322 -13.06976 -13.05274 -12.98244 -12.79030 -12.75793 -12.65398 -12.60942 -12.51463 -12.51177 -12.48812 -12.36088 -11.92629 -11.44305 -11.31473 -11.05003 -10.92254 -10.82795 -10.63214 -10.53911 -10.32060 -10.22909 -10.00150 -9.65508 -7.68761 -7.57291 -7.08207 -4.23981 -3.73657 -2.88725 -0.89488 -0.28914 -0.23156 1.80836 2.46576 2.94939 3.12036 3.16022 3.30920 3.71889 4.09915 4.21551 4.24511 4.49626 4.53592 4.56721 4.78835 4.81080 5.02949 5.08084 5.25144 5.48727 5.78108 5.83972 5.93345 6.10397 6.23706 6.30511 6.46684 6.62012 6.74989 6.83355 6.86302 7.07765 10.51721 10.89750 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.011321 B = 0.003303 C = 0.002838 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2472.792391 B = 8474.430112 C = 9864.446163 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.498 3.502 3 O -0.697 6.697 4 C -0.159 4.159 5 H 0.068 0.932 6 C -0.103 4.103 7 C -0.134 4.134 8 C 0.143 3.857 9 H 0.080 0.920 10 N -1.096 6.096 11 S 2.694 3.306 12 O -0.945 6.945 13 O -0.934 6.934 14 C -0.675 4.675 15 C 0.035 3.965 16 C -0.129 4.129 17 C 0.423 3.577 18 F -0.126 7.126 19 F -0.165 7.165 20 F -0.173 7.173 21 F -0.174 7.174 22 F -0.162 7.162 23 C -0.130 4.130 24 C 0.040 3.960 25 C -0.109 4.109 26 H 0.068 0.932 27 H 0.061 0.939 28 H 0.072 0.928 29 H 0.071 0.929 30 H 0.427 0.573 31 H 0.195 0.805 32 H 0.195 0.805 33 H 0.194 0.806 34 H 0.195 0.805 35 H 0.062 0.938 36 H 0.090 0.910 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.350 -12.057 -3.138 21.360 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 -0.617 6.617 2 C 0.334 3.666 3 O -0.613 6.613 4 C -0.180 4.180 5 H 0.086 0.914 6 C -0.141 4.141 7 C -0.173 4.173 8 C 0.037 3.963 9 H 0.098 0.902 10 N -0.859 5.859 11 S 2.777 3.223 12 O -0.935 6.935 13 O -0.924 6.924 14 C -0.755 4.755 15 C 0.016 3.984 16 C -0.147 4.147 17 C 0.416 3.584 18 F -0.126 7.126 19 F -0.163 7.163 20 F -0.171 7.171 21 F -0.172 7.172 22 F -0.161 7.161 23 C -0.148 4.148 24 C 0.022 3.978 25 C -0.148 4.148 26 H 0.087 0.913 27 H 0.080 0.920 28 H 0.090 0.910 29 H 0.090 0.910 30 H 0.265 0.735 31 H 0.212 0.788 32 H 0.212 0.788 33 H 0.211 0.789 34 H 0.212 0.788 35 H 0.080 0.920 36 H 0.109 0.891 Dipole moment (debyes) X Y Z Total from point charges 17.769 -12.145 -2.621 21.682 hybrid contribution -0.297 -0.633 -2.221 2.328 sum 17.472 -12.778 -4.842 22.181 Atomic orbital electron populations 1.90637 1.18263 1.90536 1.62243 1.18061 0.86085 0.86175 0.76307 1.90601 1.73930 1.34330 1.62435 1.23351 0.96458 1.03864 0.94360 0.91360 1.22138 0.95864 0.98711 0.97378 1.22640 0.99200 1.00354 0.95118 1.21782 0.79008 0.97790 0.97749 0.90190 1.55662 1.19603 1.23831 1.86846 1.02410 0.73035 0.73928 0.72959 1.93640 1.42947 1.70790 1.86101 1.93659 1.85331 1.53802 1.59595 1.32162 1.08769 1.07324 1.27257 1.21349 0.92263 0.91849 0.92911 1.22088 1.02059 1.04564 0.85996 1.27131 0.99487 0.90318 0.41428 2.00000 1.41966 1.73523 1.97082 1.99923 1.73966 1.45370 1.97086 1.99921 1.70134 1.62009 1.85057 1.99920 1.28394 1.95215 1.93712 1.99923 1.33015 1.86530 1.96589 1.22088 0.99495 0.93724 0.99475 1.21284 0.93618 0.97775 0.85159 1.22577 0.95200 0.98508 0.98508 0.91299 0.92000 0.90960 0.91023 0.73539 0.78825 0.78812 0.78862 0.78817 0.91962 0.89149 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 781. 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 -0.70 -24.37 18.00 -20.23 -0.36 -24.73 16 2 C 0.50 15.24 7.09 36.00 0.26 15.50 16 3 O -0.70 -23.01 17.00 -20.23 -0.34 -23.35 16 4 C -0.16 -3.45 3.34 -89.78 -0.30 -3.75 16 5 H 0.07 1.43 8.14 -51.93 -0.42 1.00 16 6 C -0.10 -1.86 6.27 -25.07 -0.16 -2.02 16 7 C -0.13 -1.74 6.60 -25.61 -0.17 -1.91 16 8 C 0.14 1.64 3.43 -66.71 -0.23 1.41 16 9 H 0.08 0.64 7.29 -51.93 -0.38 0.26 16 10 N -1.10 -9.61 5.40 -3.85 -0.02 -9.63 16 11 S 2.69 20.20 5.66 -107.50 -0.61 19.59 16 12 O -0.94 -8.87 17.28 -57.17 -0.99 -9.86 16 13 O -0.93 -9.04 17.05 -57.17 -0.97 -10.01 16 14 C -0.67 -3.55 5.84 -39.58 -0.23 -3.78 16 15 C 0.03 0.15 8.91 -39.58 -0.35 -0.20 16 16 C -0.13 -0.74 8.62 -39.58 -0.34 -1.08 16 17 C 0.42 3.46 4.82 -39.59 -0.19 3.27 16 18 F -0.13 -2.25 16.66 2.25 0.04 -2.22 16 19 F -0.17 -2.42 15.31 2.25 0.03 -2.38 16 20 F -0.17 -2.44 15.31 2.25 0.03 -2.40 16 21 F -0.17 -2.45 15.31 2.25 0.03 -2.41 16 22 F -0.16 -2.39 15.32 2.25 0.03 -2.36 16 23 C -0.13 -0.72 8.62 -39.58 -0.34 -1.06 16 24 C 0.04 0.17 9.52 -39.58 -0.38 -0.21 16 25 C -0.11 -1.81 5.94 -24.97 -0.15 -1.95 16 26 H 0.07 1.35 8.04 -51.93 -0.42 0.94 16 27 H 0.06 1.08 8.14 -51.93 -0.42 0.65 16 28 H 0.07 0.87 7.92 -51.93 -0.41 0.45 16 29 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 30 H 0.43 3.47 8.63 -34.47 -0.30 3.17 16 31 H 0.19 0.40 7.62 -52.48 -0.40 0.00 16 32 H 0.19 0.87 7.40 -52.49 -0.39 0.48 16 33 H 0.19 0.82 7.40 -52.49 -0.39 0.44 16 34 H 0.19 0.31 7.61 -52.49 -0.40 -0.09 16 35 H 0.06 0.95 8.14 -51.93 -0.42 0.52 16 36 H 0.09 1.66 7.02 -51.93 -0.36 1.29 16 LS Contribution 338.80 15.07 5.11 5.11 Total: -1.00 -45.22 338.80 -5.74 -50.96 By element: Atomic # 1 Polarization: 14.63 SS G_CDS: -5.14 Total: 9.49 kcal Atomic # 6 Polarization: 6.80 SS G_CDS: -2.58 Total: 4.21 kcal Atomic # 7 Polarization: -9.61 SS G_CDS: -0.02 Total: -9.63 kcal Atomic # 8 Polarization: -65.28 SS G_CDS: -2.67 Total: -67.96 kcal Atomic # 9 Polarization: -11.95 SS G_CDS: 0.18 Total: -11.77 kcal Atomic # 16 Polarization: 20.20 SS G_CDS: -0.61 Total: 19.59 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -45.22 -5.74 -50.96 kcal The number of atoms in the molecule is 36 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. REAL300010860088.mol2 37 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 245.158 kcal (2) G-P(sol) polarization free energy of solvation -45.223 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.935 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.737 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.960 kcal (6) G-S(sol) free energy of system = (1) + (5) 194.198 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 37.24 seconds