Wall clock time and date at job start Mon Jan 13 2020 22:01:02 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 N 1.46495 * 109.47019 * 65.00143 * 4 3 2 6 6 S 1.65599 * 119.99814 * 214.99639 * 5 4 3 7 7 O 1.42101 * 106.40249 * 178.54091 * 6 5 4 8 8 O 1.42100 * 106.40334 * 311.45865 * 6 5 4 9 9 C 1.76203 * 107.21913 * 65.00113 * 6 5 4 10 10 C 1.38214 * 119.99657 * 270.27594 * 9 6 5 11 11 C 1.38258 * 119.99346 * 179.97438 * 10 9 6 12 12 C 1.38205 * 120.00689 * 359.97438 * 11 10 9 13 13 C 1.38262 * 119.99997 * 359.97438 * 12 11 10 14 Xx 1.80996 * 120.00470 * 179.97438 * 13 12 11 15 14 F 6.98376 * 91.29993 * 162.53693 * 2 1 3 16 15 F 1.61003 * 89.99595 * 314.99837 * 14 13 12 17 16 F 1.60996 * 89.99964 * 134.99790 * 14 13 12 18 17 F 1.61006 * 89.99964 * 44.99495 * 14 13 12 19 18 F 1.60997 * 89.99988 * 224.99870 * 14 13 12 20 19 C 1.38222 * 119.99535 * 359.81122 * 13 12 11 21 20 C 1.50699 * 109.46749 * 184.99854 * 4 3 2 22 21 O 1.21928 * 120.00136 * 90.00333 * 21 4 3 23 22 O 1.21923 * 120.00155 * 269.99934 * 21 4 3 24 23 H 1.08005 * 119.99846 * 0.02562 * 1 2 3 25 24 H 1.07995 * 120.00080 * 179.72892 * 1 2 3 26 25 H 1.08000 * 119.99390 * 179.97438 * 2 1 3 27 26 H 1.08999 * 109.47261 * 245.00047 * 3 2 1 28 27 H 1.08997 * 109.47273 * 4.99972 * 3 2 1 29 28 H 1.08999 * 109.47190 * 304.99540 * 4 3 2 30 29 H 0.97001 * 120.00648 * 35.00038 * 5 4 3 31 30 H 1.07999 * 120.00064 * 359.97336 * 10 9 6 32 31 H 1.08007 * 119.99180 * 179.97438 * 11 10 9 33 32 H 1.07999 * 120.00413 * 179.97438 * 12 11 10 34 33 H 1.08000 * 119.99368 * 180.02562 * 20 13 12 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 7 4.0546 0.2968 1.0002 6 16 4.6584 -0.5099 2.3143 7 8 5.5881 -1.4590 1.8102 8 8 5.0028 0.4828 3.2711 9 6 3.3318 -1.4354 3.0130 10 6 2.5277 -0.8665 3.9825 11 6 1.4864 -1.5926 4.5303 12 6 1.2493 -2.8871 4.1082 13 6 2.0530 -3.4558 3.1375 14 9 1.4685 -6.6602 2.0952 15 9 1.5657 -5.6176 4.1159 16 9 1.9204 -4.6850 1.0544 17 9 0.1667 -4.8350 2.4989 18 9 3.3193 -5.4676 2.6713 19 6 3.0913 -2.7284 2.5867 20 6 3.6991 2.6838 1.2541 21 8 3.1934 3.5773 1.9119 22 8 4.7420 2.8834 0.6550 23 1 -0.5400 0.9354 -0.0004 24 1 -0.5400 -0.9352 -0.0044 25 1 1.8499 -0.9354 0.0004 26 1 2.6213 1.4026 -0.9314 27 1 1.3586 2.1316 0.0896 28 1 2.4883 1.1468 2.1061 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 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 REAL300007708516.mol2 34 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 22:01:02 Heat of formation + Delta-G solvation = 224.477024 kcal Electronic energy + Delta-G solvation = -32242.744533 eV Core-core repulsion = 26599.581264 eV Total energy + Delta-G solvation = -5643.163269 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 24.90 seconds Orbital eigenvalues (eV) -43.13804 -42.99912 -42.90738 -42.81832 -42.56946 -40.47554 -38.06223 -37.21814 -35.87567 -35.41982 -33.24441 -32.62760 -32.30399 -31.95261 -28.40913 -24.41427 -23.67427 -23.39319 -19.69358 -19.67712 -18.63528 -18.14404 -17.59565 -16.77711 -16.72639 -15.74109 -15.25115 -15.10326 -14.67500 -14.59503 -14.38770 -14.17119 -13.91623 -13.52730 -13.38415 -13.27928 -13.25300 -13.16865 -13.08991 -13.04144 -12.89882 -12.64376 -12.61006 -12.58412 -12.47624 -12.34152 -12.27981 -12.08948 -11.98272 -11.54887 -11.31384 -11.14191 -10.98433 -10.94849 -10.69201 -10.65599 -10.41340 -10.12115 -9.96467 -9.24313 -7.82516 -7.68283 -7.10351 -4.06523 -3.56906 -2.64695 -0.51574 -0.17472 0.22644 2.10783 2.36976 2.98129 3.19398 3.40802 3.64279 3.85495 3.90316 3.99631 4.54704 4.60375 4.77907 4.82360 4.99718 5.05964 5.17983 5.28593 5.32929 5.57086 5.73724 5.92627 6.09154 6.22210 6.40284 6.46455 6.74311 6.91542 7.29627 10.35922 10.71528 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 N -1.073 6.073 6 S 2.686 3.314 7 O -0.948 6.948 8 O -0.917 6.917 9 C -0.626 4.626 10 C -0.004 4.004 11 C -0.077 4.077 12 C -0.064 4.064 13 C 0.352 3.648 14 F -0.134 7.134 15 F -0.178 7.178 16 F -0.161 7.161 17 F -0.176 7.176 18 F -0.158 7.158 19 C -0.015 4.015 20 C 0.491 3.509 21 O -0.689 6.689 22 O -0.677 6.677 23 H 0.098 0.902 24 H 0.092 0.908 25 H 0.103 0.897 26 H 0.082 0.918 27 H 0.084 0.916 28 H 0.076 0.924 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 N -0.837 5.837 6 S 2.766 3.234 7 O -0.938 6.938 8 O -0.906 6.906 9 C -0.704 4.704 10 C -0.022 4.022 11 C -0.095 4.095 12 C -0.082 4.082 13 C 0.345 3.655 14 F -0.134 7.134 15 F -0.176 7.176 16 F -0.159 7.159 17 F -0.174 7.174 18 F -0.156 7.156 19 C -0.033 4.033 20 C 0.323 3.677 21 O -0.604 6.604 22 O -0.591 6.591 23 H 0.116 0.884 24 H 0.110 0.890 25 H 0.121 0.879 26 H 0.101 0.899 27 H 0.102 0.898 28 H 0.094 0.906 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 -9.793 6.346 13.630 hybrid contribution -1.169 -2.283 -0.803 2.687 sum -8.212 -12.076 5.544 15.620 Atomic orbital electron populations 1.23837 0.95938 1.01588 1.02576 1.23094 0.95981 0.98757 0.98774 1.20847 0.97769 0.95109 0.98921 1.22598 0.88438 0.93343 0.97762 1.55050 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 1.02169 1.11727 1.21836 0.89437 1.01843 0.89092 1.21726 0.98803 0.88035 1.00972 1.22202 0.99879 0.93706 0.92381 1.26871 0.99253 0.41932 0.97412 2.00000 1.65754 1.94064 1.53601 1.99919 1.87830 1.96589 1.33289 1.99922 1.91106 1.77823 1.47092 1.99921 1.51781 1.79862 1.85833 1.99921 1.43027 1.97356 1.75298 1.21489 0.93794 0.89005 0.99047 1.18287 0.84096 0.84792 0.80488 1.90686 1.71500 1.46351 1.51859 1.90654 1.29011 1.84607 1.54833 0.88387 0.88997 0.87893 0.89916 0.89784 0.90590 0.74168 0.79612 0.79469 0.79310 0.78723 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 577. 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 N -1.07 -17.91 4.83 -5.88 -0.03 -17.94 16 6 S 2.69 41.07 5.65 -107.50 -0.61 40.46 16 7 O -0.95 -15.52 17.28 -57.17 -0.99 -16.51 16 8 O -0.92 -17.45 17.05 -57.17 -0.97 -18.42 16 9 C -0.63 -6.75 5.82 -39.58 -0.23 -6.98 16 10 C 0.00 -0.03 8.88 -39.58 -0.35 -0.38 16 11 C -0.08 -0.39 10.05 -39.59 -0.40 -0.78 16 12 C -0.06 -0.45 8.62 -39.58 -0.34 -0.79 16 13 C 0.35 3.85 4.82 -39.58 -0.19 3.66 16 14 F -0.13 -2.61 16.66 2.25 0.04 -2.57 16 15 F -0.18 -2.79 15.31 2.25 0.03 -2.76 16 16 F -0.16 -2.69 15.31 2.25 0.03 -2.66 16 17 F -0.18 -2.76 15.32 2.25 0.03 -2.73 16 18 F -0.16 -2.67 15.31 2.25 0.03 -2.63 16 19 C -0.02 -0.16 8.10 -39.58 -0.32 -0.48 16 20 C 0.49 13.95 7.23 36.01 0.26 14.21 16 21 O -0.69 -22.02 18.00 -20.23 -0.36 -22.38 16 22 O -0.68 -21.51 17.59 -20.23 -0.36 -21.86 16 23 H 0.10 1.12 7.84 -52.48 -0.41 0.70 16 24 H 0.09 0.97 8.06 -52.49 -0.42 0.55 16 25 H 0.10 1.21 8.03 -52.49 -0.42 0.79 16 26 H 0.08 1.37 8.14 -51.93 -0.42 0.95 16 27 H 0.08 1.43 7.79 -51.93 -0.40 1.02 16 28 H 0.08 1.28 7.21 -51.93 -0.37 0.91 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: -13.35 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. REAL300007708516.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 = 24.90 seconds