Wall clock time and date at job start Mon Jan 13 2020 20:16:06 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 C 2 2 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50700 * 109.47432 * 84.99478 * 3 2 1 5 5 O 1.21917 * 119.99856 * 0.02562 * 4 3 2 6 6 O 1.21922 * 120.00060 * 179.97438 * 4 3 2 7 7 S 1.65599 * 120.00145 * 179.97438 * 2 1 3 8 8 O 1.42101 * 106.40069 * 203.54073 * 7 2 1 9 9 O 1.42101 * 106.40241 * 336.46277 * 7 2 1 10 10 C 1.76196 * 107.21563 * 90.00239 * 7 2 1 11 11 C 1.38236 * 120.00306 * 270.27260 * 10 7 2 12 12 C 1.38235 * 120.00340 * 180.02562 * 11 10 7 13 13 C 1.38233 * 119.99928 * 359.97438 * 12 11 10 14 Xx 1.81002 * 119.99933 * 179.97438 * 13 12 11 15 14 F 8.58396 * 103.50529 * 245.41763 * 2 1 3 16 15 F 1.60992 * 89.99793 * 134.99829 * 14 13 12 17 16 F 1.61007 * 89.99914 * 315.00012 * 14 13 12 18 17 F 1.61000 * 90.00024 * 225.00209 * 14 13 12 19 18 F 1.61007 * 90.00023 * 44.99777 * 14 13 12 20 19 C 1.38226 * 119.99931 * 359.95662 * 13 12 11 21 20 C 1.38234 * 120.00193 * 90.00169 * 10 7 2 22 21 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 23 22 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 24 23 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 25 24 H 1.08995 * 109.47319 * 204.99907 * 3 2 1 26 25 H 1.09007 * 109.47165 * 324.99657 * 3 2 1 27 26 H 1.08012 * 119.99652 * 359.97438 * 11 10 7 28 27 H 1.07999 * 119.99649 * 179.97438 * 12 11 10 29 28 H 1.08005 * 120.00272 * 180.02562 * 20 13 12 30 29 H 1.07998 * 120.00042 * 0.20509 * 21 10 7 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.3413 1.7658 1.4154 5 8 1.8756 1.1199 2.3386 6 8 2.9242 2.8134 1.6373 7 16 2.2931 -1.4341 0.0006 8 8 3.5760 -1.1564 0.5450 9 8 1.4114 -2.4063 0.5455 10 6 2.5539 -1.8864 -1.6822 11 6 1.6168 -2.6578 -2.3438 12 6 1.8217 -3.0131 -3.6639 13 6 2.9634 -2.5966 -4.3226 14 9 3.4697 -3.4722 -7.5901 15 9 3.6808 -1.5535 -6.3878 16 9 2.7831 -4.5715 -5.7139 17 9 4.7596 -3.4412 -5.7114 18 9 1.7043 -2.6839 -6.3903 19 6 3.8998 -1.8242 -3.6614 20 6 3.6930 -1.4653 -2.3425 21 1 -0.3633 -0.0001 -1.0277 22 1 -0.3633 -0.8900 0.5139 23 1 -0.3634 0.8900 0.5138 24 1 3.1857 1.1178 -0.4343 25 1 1.6501 2.0043 -0.5895 26 1 0.7249 -2.9835 -1.8291 27 1 1.0897 -3.6161 -4.1806 28 1 4.7917 -1.4984 -4.1761 29 1 4.4246 -0.8618 -1.8260 RHF calculation, no. of doubly occupied orbitals= 58 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007574080.mol2 30 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 20:16:06 Heat of formation + Delta-G solvation = 198.244080 kcal Electronic energy + Delta-G solvation = -27910.240512 eV Core-core repulsion = 22549.703457 eV Total energy + Delta-G solvation = -5360.537055 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 322.036 amu Computer time = 7.02 seconds Orbital eigenvalues (eV) -43.14921 -41.63560 -40.73852 -40.21090 -40.13491 -40.08571 -39.94360 -39.38380 -39.26865 -38.18642 -37.86465 -32.62952 -32.40534 -31.28468 -27.58917 -24.19802 -24.13140 -23.17054 -21.32665 -20.14330 -19.63910 -19.17192 -18.76901 -18.41879 -17.65872 -16.90649 -16.38704 -16.19800 -15.88660 -15.32425 -15.17875 -14.96066 -14.57161 -14.36668 -13.95134 -13.82258 -13.45944 -13.37108 -13.11478 -13.06661 -12.72061 -12.13535 -12.07673 -11.92806 -11.43428 -11.06045 -11.00848 -10.69748 -10.61534 -10.49969 -10.32656 -10.11367 -9.98904 -9.82829 -9.63688 -9.27518 -8.66754 -8.55736 -5.31399 -2.81960 -2.20469 -1.05124 -0.74121 -0.20207 0.23730 0.43175 0.91876 1.52554 1.82305 2.07741 2.26804 2.90116 3.23363 3.28937 3.41271 3.47433 3.55451 3.80298 4.19182 4.24071 4.26691 4.30202 4.57036 4.58394 4.59595 4.74042 5.02951 5.26754 5.47441 Molecular weight = 322.04amu Principal moments of inertia in cm(-1) A = 0.024295 B = 0.003979 C = 0.003832 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1152.236571 B = 7035.274903 C = 7305.389189 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.024 4.024 2 N -0.693 5.693 3 C 0.143 3.857 4 C 0.553 3.447 5 O -0.334 6.334 6 O -0.317 6.317 7 S 2.681 3.319 8 O -0.886 6.886 9 O -0.878 6.878 10 C -0.707 4.707 11 C 0.050 3.950 12 C -0.185 4.185 13 C 0.474 3.526 14 F -0.279 7.279 15 F -0.565 7.565 16 F -0.612 7.612 17 F -0.589 7.589 18 F -0.588 7.588 19 C -0.182 4.182 20 C 0.049 3.951 21 H 0.215 0.785 22 H 0.150 0.850 23 H 0.193 0.807 24 H 0.263 0.737 25 H 0.333 0.667 26 H 0.231 0.769 27 H 0.128 0.872 28 H 0.132 0.868 29 H 0.241 0.759 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.320 29.796 50.582 60.672 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 C -0.163 4.163 2 N -0.530 5.530 3 C -0.013 4.013 4 C 0.358 3.642 5 O -0.221 6.221 6 O -0.202 6.202 7 S 2.770 3.230 8 O -0.875 6.875 9 O -0.867 6.867 10 C -0.791 4.791 11 C 0.032 3.968 12 C -0.204 4.204 13 C 0.463 3.537 14 F -0.279 7.279 15 F -0.563 7.563 16 F -0.610 7.610 17 F -0.586 7.586 18 F -0.583 7.583 19 C -0.201 4.201 20 C 0.031 3.969 21 H 0.231 0.769 22 H 0.168 0.832 23 H 0.210 0.790 24 H 0.279 0.721 25 H 0.347 0.653 26 H 0.247 0.753 27 H 0.146 0.854 28 H 0.150 0.850 29 H 0.257 0.743 Dipole moment (debyes) X Y Z Total from point charges -14.999 29.565 52.048 61.710 hybrid contribution 0.640 -1.307 -3.415 3.712 sum -14.358 28.258 48.634 58.051 Atomic orbital electron populations 1.24903 0.68295 1.13619 1.09476 1.61666 1.25886 1.26940 1.38479 1.28996 1.10632 0.89553 0.72106 1.21922 0.77239 0.83937 0.81107 1.91427 1.62211 1.60867 1.07625 1.91477 1.53850 1.26988 1.47876 1.03766 0.74268 0.73260 0.71748 1.93800 1.37132 1.82327 1.74290 1.93778 1.65525 1.53416 1.74013 1.30660 1.04873 1.18169 1.25390 1.21374 0.99679 0.89579 0.86196 1.21928 0.97469 1.04578 0.96433 1.25901 0.93329 0.87079 0.47379 1.99919 1.94174 1.98167 1.35653 1.99886 1.87936 1.74903 1.93540 1.99904 1.96645 1.81114 1.83297 1.99877 1.77206 1.98940 1.82613 1.99884 1.70522 1.98997 1.88909 1.21848 1.01194 1.00704 0.96324 1.21435 0.95613 0.93838 0.86019 0.76926 0.83186 0.79012 0.72127 0.65307 0.75252 0.85410 0.85041 0.74265 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 236. 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 C -0.02 0.74 10.67 127.77 1.36 2.10 15 2 N -0.69 16.87 2.67 -543.21 -1.45 15.42 15 3 C 0.14 -4.52 5.88 85.63 0.50 -4.02 15 4 C 0.55 -11.02 8.12 71.24 0.58 -10.44 15 5 O -0.33 4.33 17.32 19.06 0.33 4.66 15 6 O -0.32 3.89 18.00 19.05 0.34 4.24 15 7 S 2.68 -21.24 5.65 -56.49 -0.32 -21.55 15 8 O -0.89 4.21 16.25 -128.00 -2.08 2.13 15 9 O -0.88 2.39 15.89 -128.00 -2.03 0.36 15 10 C -0.71 -6.51 5.97 22.27 0.13 -6.38 15 11 C 0.05 1.00 9.52 22.27 0.21 1.22 15 12 C -0.18 -9.23 8.62 22.27 0.19 -9.04 15 13 C 0.47 32.22 4.82 22.27 0.11 32.33 15 14 F -0.28 -32.48 16.67 44.97 0.75 -31.73 15 15 F -0.56 -58.13 15.30 44.97 0.69 -57.44 15 16 F -0.61 -65.89 15.32 44.97 0.69 -65.20 15 17 F -0.59 -62.73 15.32 44.97 0.69 -62.04 15 18 F -0.59 -61.21 15.31 44.97 0.69 -60.52 15 19 C -0.18 -8.79 8.62 22.27 0.19 -8.60 15 20 C 0.05 0.88 9.52 22.27 0.21 1.10 15 21 H 0.22 -7.37 8.14 -2.39 -0.02 -7.39 15 22 H 0.15 -4.15 7.02 -2.38 -0.02 -4.16 15 23 H 0.19 -7.37 8.07 -2.39 -0.02 -7.39 15 24 H 0.26 -9.53 7.61 -2.39 -0.02 -9.55 15 25 H 0.33 -15.34 8.11 -2.38 -0.02 -15.36 15 26 H 0.23 1.16 7.62 -2.90 -0.02 1.14 15 27 H 0.13 7.62 7.40 -2.91 -0.02 7.60 15 28 H 0.13 7.51 7.40 -2.91 -0.02 7.49 15 29 H 0.24 0.16 7.62 -2.91 -0.02 0.14 15 Total: -1.00 -302.51 294.44 1.60 -300.90 By element: Atomic # 1 Polarization: -27.31 SS G_CDS: -0.18 Total: -27.49 kcal Atomic # 6 Polarization: -5.22 SS G_CDS: 3.49 Total: -1.72 kcal Atomic # 7 Polarization: 16.87 SS G_CDS: -1.45 Total: 15.42 kcal Atomic # 8 Polarization: 14.82 SS G_CDS: -3.44 Total: 11.38 kcal Atomic # 9 Polarization: -280.44 SS G_CDS: 3.50 Total: -276.94 kcal Atomic # 16 Polarization: -21.24 SS G_CDS: -0.32 Total: -21.55 kcal Total: -302.51 1.60 -300.90 kcal The number of atoms in the molecule is 29 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300007574080.mol2 30 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 499.146 kcal (2) G-P(sol) polarization free energy of solvation -302.506 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 196.640 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.604 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -300.902 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.244 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.02 seconds