Wall clock time and date at job start Thu Jan 16 2020 21:46:59 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 C 2 2 C 1.31004 * 1 3 3 C 1.50694 * 120.00046 * 2 1 4 4 C 1.53004 * 109.46915 * 124.99991 * 3 2 1 5 5 H 1.08999 * 109.47190 * 304.99540 * 4 3 2 6 6 N 1.46495 * 109.47019 * 65.00143 * 4 3 2 7 7 S 1.65599 * 119.99814 * 214.99639 * 6 4 3 8 8 O 1.42101 * 106.40249 * 178.54091 * 7 6 4 9 9 O 1.42100 * 106.40334 * 311.45865 * 7 6 4 10 10 C 1.76203 * 107.21913 * 65.00113 * 7 6 4 11 11 C 1.38214 * 119.99657 * 270.27594 * 10 7 6 12 12 C 1.38258 * 119.99346 * 179.97438 * 11 10 7 13 13 C 1.38205 * 120.00689 * 359.97438 * 12 11 10 14 14 C 1.38262 * 119.99997 * 359.97438 * 13 12 11 15 Xx 1.80996 * 120.00470 * 179.97438 * 14 13 12 16 15 F 6.98376 * 91.29993 * 162.53693 * 2 1 3 17 16 F 1.61003 * 89.99595 * 314.99837 * 15 14 13 18 17 F 1.60996 * 89.99964 * 134.99790 * 15 14 13 19 18 F 1.61006 * 89.99964 * 44.99495 * 15 14 13 20 19 F 1.60997 * 89.99988 * 224.99870 * 15 14 13 21 20 C 1.38222 * 119.99535 * 359.81122 * 14 13 12 22 21 C 1.50699 * 109.46749 * 184.99854 * 4 3 2 23 22 O 1.21928 * 120.00136 * 90.00333 * 22 4 3 24 23 O 1.21923 * 120.00155 * 269.99934 * 22 4 3 25 24 H 1.08005 * 119.99846 * 0.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 179.72892 * 1 2 3 27 26 H 1.08000 * 119.99390 * 179.97438 * 2 1 3 28 27 H 1.08999 * 109.47261 * 245.00047 * 3 2 1 29 28 H 1.08997 * 109.47273 * 4.99972 * 3 2 1 30 29 H 0.97001 * 120.00648 * 35.00038 * 6 4 3 31 30 H 1.07999 * 120.00064 * 359.97336 * 11 10 7 32 31 H 1.08007 * 119.99180 * 179.97438 * 12 11 10 33 32 H 1.07999 * 120.00413 * 179.97438 * 13 12 11 34 33 H 1.08000 * 119.99368 * 180.02562 * 21 14 13 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 6 1.3100 0.0000 0.0000 3 6 2.0635 1.3050 0.0000 4 6 3.0351 1.3330 1.1817 5 1 2.4883 1.1468 2.1061 6 7 4.0546 0.2968 1.0002 7 16 4.6584 -0.5099 2.3143 8 8 5.5881 -1.4590 1.8102 9 8 5.0028 0.4828 3.2711 10 6 3.3318 -1.4354 3.0130 11 6 2.5277 -0.8665 3.9825 12 6 1.4864 -1.5926 4.5303 13 6 1.2493 -2.8871 4.1082 14 6 2.0530 -3.4558 3.1375 15 9 1.4685 -6.6602 2.0952 16 9 1.5657 -5.6176 4.1159 17 9 1.9204 -4.6850 1.0544 18 9 0.1667 -4.8350 2.4989 19 9 3.3193 -5.4676 2.6713 20 6 3.0913 -2.7284 2.5867 21 6 3.6991 2.6838 1.2541 22 8 3.1934 3.5773 1.9119 23 8 4.7420 2.8834 0.6550 24 1 -0.5400 0.9354 -0.0004 25 1 -0.5400 -0.9352 -0.0044 26 1 1.8499 -0.9354 0.0004 27 1 2.6213 1.4026 -0.9314 28 1 1.3586 2.1316 0.0896 29 1 4.3761 0.0832 0.1102 30 1 2.7127 0.1452 4.3121 31 1 0.8583 -1.1481 5.2883 32 1 0.4362 -3.4544 4.5364 33 1 3.7188 -3.1726 1.8282 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300017791244.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 21:46:59 Heat of formation + Delta-G solvation = 224.476978 kcal Electronic energy + Delta-G solvation = -32242.744535 eV Core-core repulsion = 26599.581264 eV Total energy + Delta-G solvation = -5643.163271 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 36.77 seconds Orbital eigenvalues (eV) -43.13801 -42.99905 -42.90740 -42.81831 -42.56936 -40.47554 -38.06226 -37.21813 -35.87566 -35.41985 -33.24443 -32.62759 -32.30402 -31.95261 -28.40915 -24.41426 -23.67428 -23.39320 -19.69358 -19.67714 -18.63529 -18.14405 -17.59565 -16.77711 -16.72639 -15.74110 -15.25115 -15.10328 -14.67502 -14.59502 -14.38772 -14.17118 -13.91620 -13.52722 -13.38415 -13.27929 -13.25295 -13.16848 -13.09002 -13.04149 -12.89875 -12.64380 -12.61009 -12.58418 -12.47621 -12.34152 -12.27983 -12.08947 -11.98271 -11.54886 -11.31386 -11.14167 -10.98434 -10.94851 -10.69200 -10.65593 -10.41341 -10.12124 -9.96469 -9.24315 -7.82519 -7.68286 -7.10353 -4.06521 -3.56902 -2.64694 -0.51573 -0.17472 0.22645 2.10783 2.36975 2.98129 3.19397 3.40802 3.64280 3.85496 3.90317 3.99633 4.54704 4.60375 4.77908 4.82358 4.99719 5.05964 5.17981 5.28591 5.32930 5.57084 5.73721 5.92625 6.09151 6.22207 6.40282 6.46452 6.74309 6.91540 7.29624 10.35919 10.71525 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.015054 B = 0.004527 C = 0.004194 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1859.579225 B = 6184.110756 C = 6674.537767 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.203 4.203 2 C -0.148 4.148 3 C -0.088 4.088 4 C 0.088 3.912 5 H 0.076 0.924 6 N -1.073 6.073 7 S 2.686 3.314 8 O -0.948 6.948 9 O -0.917 6.917 10 C -0.626 4.626 11 C -0.004 4.004 12 C -0.077 4.077 13 C -0.064 4.064 14 C 0.352 3.648 15 F -0.134 7.134 16 F -0.178 7.178 17 F -0.161 7.161 18 F -0.176 7.176 19 F -0.158 7.158 20 C -0.015 4.015 21 C 0.491 3.509 22 O -0.689 6.689 23 O -0.677 6.677 24 H 0.098 0.902 25 H 0.092 0.908 26 H 0.103 0.897 27 H 0.082 0.918 28 H 0.084 0.916 29 H 0.422 0.578 30 H 0.187 0.813 31 H 0.188 0.812 32 H 0.190 0.810 33 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.961 -10.250 5.792 14.212 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 -0.239 4.239 2 C -0.166 4.166 3 C -0.126 4.126 4 C -0.021 4.021 5 H 0.094 0.906 6 N -0.837 5.837 7 S 2.766 3.234 8 O -0.938 6.938 9 O -0.906 6.906 10 C -0.704 4.704 11 C -0.022 4.022 12 C -0.095 4.095 13 C -0.082 4.082 14 C 0.345 3.655 15 F -0.134 7.134 16 F -0.176 7.176 17 F -0.159 7.159 18 F -0.174 7.174 19 F -0.156 7.156 20 C -0.033 4.033 21 C 0.323 3.677 22 O -0.604 6.604 23 O -0.591 6.591 24 H 0.116 0.884 25 H 0.110 0.890 26 H 0.121 0.879 27 H 0.101 0.899 28 H 0.102 0.898 29 H 0.258 0.742 30 H 0.204 0.796 31 H 0.205 0.795 32 H 0.207 0.793 33 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges -7.043 -9.792 6.346 13.629 hybrid contribution -1.169 -2.283 -0.803 2.688 sum -8.212 -12.075 5.544 15.620 Atomic orbital electron populations 1.23837 0.95938 1.01587 1.02576 1.23094 0.95981 0.98758 0.98775 1.20847 0.97769 0.95109 0.98922 1.22598 0.88437 0.93343 0.97761 0.90590 1.55051 1.56657 1.48731 1.23289 1.02835 0.72944 0.73462 0.74167 1.93616 1.57544 1.62958 1.79632 1.93705 1.79044 1.56168 1.61715 1.32560 1.23979 1.02168 1.11727 1.21836 0.89437 1.01843 0.89092 1.21726 0.98803 0.88035 1.00972 1.22202 0.99879 0.93707 0.92381 1.26871 0.99254 0.41929 0.97413 2.00000 1.65763 1.94023 1.53634 1.99919 1.87830 1.96585 1.33295 1.99922 1.91112 1.77802 1.47106 1.99921 1.51789 1.79841 1.85846 1.99921 1.43026 1.97353 1.75302 1.21489 0.93794 0.89006 0.99047 1.18287 0.84096 0.84793 0.80488 1.90686 1.71500 1.46350 1.51860 1.90654 1.29011 1.84607 1.54833 0.88387 0.88999 0.87894 0.89916 0.89783 0.74167 0.79612 0.79469 0.79309 0.78723 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 C -0.20 -2.38 14.32 29.01 0.42 -1.97 16 2 C -0.15 -1.92 9.25 -36.03 -0.33 -2.26 16 3 C -0.09 -1.44 5.24 -27.88 -0.15 -1.59 16 4 C 0.09 1.70 2.62 -69.08 -0.18 1.52 16 5 H 0.08 1.28 7.21 -51.93 -0.37 0.91 16 6 N -1.07 -17.91 4.83 -5.88 -0.03 -17.94 16 7 S 2.69 41.07 5.65 -107.50 -0.61 40.46 16 8 O -0.95 -15.52 17.28 -57.17 -0.99 -16.51 16 9 O -0.92 -17.45 17.05 -57.17 -0.97 -18.42 16 10 C -0.63 -6.75 5.82 -39.58 -0.23 -6.98 16 11 C 0.00 -0.03 8.88 -39.58 -0.35 -0.38 16 12 C -0.08 -0.39 10.05 -39.59 -0.40 -0.78 16 13 C -0.06 -0.45 8.62 -39.58 -0.34 -0.79 16 14 C 0.35 3.85 4.82 -39.58 -0.19 3.66 16 15 F -0.13 -2.61 16.66 2.25 0.04 -2.57 16 16 F -0.18 -2.79 15.31 2.25 0.03 -2.76 16 17 F -0.16 -2.69 15.31 2.25 0.03 -2.66 16 18 F -0.18 -2.76 15.32 2.25 0.03 -2.73 16 19 F -0.16 -2.67 15.31 2.25 0.03 -2.63 16 20 C -0.02 -0.16 8.10 -39.58 -0.32 -0.48 16 21 C 0.49 13.95 7.23 36.01 0.26 14.21 16 22 O -0.69 -22.02 18.00 -20.23 -0.36 -22.38 16 23 O -0.68 -21.51 17.59 -20.23 -0.36 -21.86 16 24 H 0.10 1.12 7.84 -52.48 -0.41 0.70 16 25 H 0.09 0.97 8.06 -52.49 -0.42 0.55 16 26 H 0.10 1.21 8.03 -52.49 -0.42 0.79 16 27 H 0.08 1.37 8.14 -51.93 -0.42 0.95 16 28 H 0.08 1.43 7.79 -51.93 -0.40 1.02 16 29 H 0.42 6.30 8.84 -34.46 -0.30 6.00 16 30 H 0.19 1.41 7.62 -52.49 -0.40 1.01 16 31 H 0.19 0.15 8.06 -52.48 -0.42 -0.27 16 32 H 0.19 0.97 7.40 -52.49 -0.39 0.58 16 33 H 0.20 2.10 6.96 -52.49 -0.37 1.73 16 LS Contribution 329.21 15.07 4.96 4.96 Total: -1.00 -42.58 329.21 -4.34 -46.92 By element: Atomic # 1 Polarization: 18.31 SS G_CDS: -4.34 Total: 13.97 kcal Atomic # 6 Polarization: 5.98 SS G_CDS: -1.82 Total: 4.17 kcal Atomic # 7 Polarization: -17.91 SS G_CDS: -0.03 Total: -17.94 kcal Atomic # 8 Polarization: -76.50 SS G_CDS: -2.68 Total: -79.18 kcal Atomic # 9 Polarization: -13.53 SS G_CDS: 0.18 Total: -13.36 kcal Atomic # 16 Polarization: 41.07 SS G_CDS: -0.61 Total: 40.46 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -42.58 -4.34 -46.92 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. REAL300017791244.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 271.394 kcal (2) G-P(sol) polarization free energy of solvation -42.579 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 228.815 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.338 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.917 kcal (6) G-S(sol) free energy of system = (1) + (5) 224.477 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.77 seconds