Wall clock time and date at job start Mon Jan 13 2020 21:10:40 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 1.53003 * 1 3 3 C 1.52995 * 109.46865 * 2 1 4 4 N 1.46500 * 109.47067 * 295.31963 * 3 2 1 5 5 C 1.46497 * 120.00246 * 85.94873 * 4 3 2 6 6 S 1.65606 * 120.00027 * 265.94771 * 4 3 2 7 7 O 1.42096 * 106.40485 * 203.54165 * 6 4 3 8 8 O 1.42107 * 106.40193 * 336.45966 * 6 4 3 9 9 C 1.76198 * 107.21726 * 89.99908 * 6 4 3 10 10 C 1.38207 * 119.99905 * 270.27155 * 9 6 4 11 11 C 1.38262 * 119.99980 * 180.02562 * 10 9 6 12 12 C 1.38214 * 119.99789 * 359.97438 * 11 10 9 13 13 C 1.38257 * 119.99827 * 359.97438 * 12 11 10 14 Xx 1.81005 * 119.99611 * 179.97438 * 13 12 11 15 14 F 8.24488 * 71.24660 * 267.90738 * 2 1 3 16 15 F 1.60999 * 90.00033 * 315.00363 * 14 13 12 17 16 F 1.61002 * 89.99727 * 135.00127 * 14 13 12 18 17 F 1.60999 * 89.99841 * 45.00331 * 14 13 12 19 18 F 1.60993 * 89.99919 * 225.00215 * 14 13 12 20 19 C 1.38212 * 120.00303 * 359.81464 * 13 12 11 21 20 C 1.50697 * 109.47204 * 119.99994 * 2 1 3 22 21 O 1.21922 * 120.00261 * 59.99874 * 21 2 1 23 22 O 1.21923 * 120.00140 * 240.00407 * 21 2 1 24 23 H 1.09000 * 109.47189 * 65.80026 * 1 2 3 25 24 H 1.09006 * 109.46667 * 185.79663 * 1 2 3 26 25 H 1.09002 * 109.46996 * 305.79424 * 1 2 3 27 26 H 1.09001 * 109.46845 * 239.99866 * 2 1 3 28 27 H 1.08998 * 109.47229 * 55.32127 * 3 2 1 29 28 H 1.09006 * 109.47179 * 175.32256 * 3 2 1 30 29 H 1.08998 * 109.47392 * 95.20969 * 5 4 3 31 30 H 1.09002 * 109.47365 * 215.21290 * 5 4 3 32 31 H 1.08997 * 109.47041 * 335.21148 * 5 4 3 33 32 H 1.07997 * 120.00473 * 359.97438 * 10 9 6 34 33 H 1.08001 * 119.99945 * 179.97438 * 11 10 9 35 34 H 1.07997 * 119.99739 * 179.97438 * 12 11 10 36 35 H 1.08001 * 119.99864 * 179.97438 * 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 1.5300 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 7 1.6458 2.0998 -1.2485 5 6 0.3299 2.7343 -1.3586 6 16 2.6877 2.1255 -2.5355 7 8 2.3088 3.2365 -3.3364 8 8 3.9933 1.9641 -1.9981 9 6 2.3640 0.6852 -3.4975 10 6 3.0397 -0.4904 -3.2303 11 6 2.7861 -1.6205 -3.9855 12 6 1.8565 -1.5745 -5.0073 13 6 1.1799 -0.3986 -5.2739 14 9 -1.1207 -0.2851 -7.8020 15 9 0.9829 -1.1290 -7.5752 16 9 -1.0567 0.4524 -5.6497 17 9 -0.6538 -1.7397 -6.1149 18 9 0.5799 1.0631 -7.1100 19 6 1.4302 0.7298 -4.5161 20 6 2.0324 -0.7104 1.2304 21 8 1.7378 -1.8776 1.4234 22 8 2.7333 -0.1179 2.0330 23 1 -0.3633 0.4213 -0.9374 24 1 -0.3633 -1.0225 0.1038 25 1 -0.3633 0.6011 0.8336 26 1 1.8933 -0.5139 -0.8900 27 1 1.6098 1.9799 0.8451 28 1 3.1268 1.4437 0.0838 29 1 0.4193 3.7973 -1.1352 30 1 -0.0514 2.6067 -2.3718 31 1 -0.3572 2.2708 -0.6508 32 1 3.7663 -0.5263 -2.4321 33 1 3.3144 -2.5391 -3.7769 34 1 1.6587 -2.4571 -5.5974 35 1 0.9020 1.6484 -4.7246 RHF calculation, no. of doubly occupied orbitals= 64 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300007637583.mol2 36 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 21:10:40 Heat of formation + Delta-G solvation = 208.398433 kcal Electronic energy + Delta-G solvation = -33074.944351 eV Core-core repulsion = 27403.772383 eV Total energy + Delta-G solvation = -5671.171968 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 16.65 seconds Orbital eigenvalues (eV) -43.46966 -43.41710 -42.84343 -42.52713 -42.50220 -40.36646 -38.08985 -37.54937 -36.20546 -36.10554 -32.55256 -32.40356 -31.92106 -31.64133 -27.72285 -24.59035 -24.18825 -23.42083 -22.26738 -19.28834 -18.43442 -17.73143 -17.46101 -16.86160 -16.78848 -15.91021 -15.21818 -14.92662 -14.61774 -14.52672 -14.27627 -14.14666 -13.87298 -13.84686 -13.57930 -13.37795 -13.34653 -13.18553 -13.15623 -13.08985 -13.06561 -12.94236 -12.50927 -12.45196 -12.38684 -12.30507 -12.28095 -12.27689 -12.11735 -11.81619 -11.66571 -11.64707 -11.35689 -11.11849 -11.05559 -10.79414 -10.58508 -10.33134 -10.13464 -9.97395 -9.03447 -7.78793 -7.66680 -7.16936 -4.09692 -3.77252 -2.46322 -0.44831 -0.05943 0.05652 2.17942 2.68916 3.30024 3.38635 3.49524 3.91928 3.98030 4.05243 4.38124 4.65843 4.73472 4.84042 5.07302 5.11860 5.17374 5.38638 5.42732 5.54540 5.65770 5.76861 5.78448 6.04749 6.22495 6.28017 6.37380 6.49448 6.76056 6.86307 6.92233 10.40402 10.76766 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.013492 B = 0.004516 C = 0.004129 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2074.778810 B = 6199.233034 C = 6779.508725 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.128 4.128 2 C -0.182 4.182 3 C 0.132 3.868 4 N -0.986 5.986 5 C 0.084 3.916 6 S 2.688 3.312 7 O -0.942 6.942 8 O -0.928 6.928 9 C -0.634 4.634 10 C 0.001 3.999 11 C -0.079 4.079 12 C -0.061 4.061 13 C 0.340 3.660 14 F -0.009 7.009 15 F -0.236 7.236 16 F -0.228 7.228 17 F -0.174 7.174 18 F -0.119 7.119 19 C -0.015 4.015 20 C 0.500 3.500 21 O -0.695 6.695 22 O -0.692 6.692 23 H 0.042 0.958 24 H 0.058 0.942 25 H 0.049 0.951 26 H 0.058 0.942 27 H 0.092 0.908 28 H 0.101 0.899 29 H 0.064 0.936 30 H 0.065 0.935 31 H 0.088 0.912 32 H 0.183 0.817 33 H 0.186 0.814 34 H 0.185 0.815 35 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.071 3.726 -13.488 13.994 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 -0.185 4.185 2 C -0.204 4.204 3 C 0.009 3.991 4 N -0.827 5.827 5 C -0.062 4.062 6 S 2.770 3.230 7 O -0.932 6.932 8 O -0.918 6.918 9 C -0.714 4.714 10 C -0.017 4.017 11 C -0.097 4.097 12 C -0.079 4.079 13 C 0.331 3.669 14 F -0.008 7.008 15 F -0.232 7.232 16 F -0.225 7.225 17 F -0.172 7.172 18 F -0.118 7.118 19 C -0.033 4.033 20 C 0.334 3.666 21 O -0.611 6.611 22 O -0.608 6.608 23 H 0.061 0.939 24 H 0.077 0.923 25 H 0.068 0.932 26 H 0.076 0.924 27 H 0.110 0.890 28 H 0.119 0.881 29 H 0.083 0.917 30 H 0.084 0.916 31 H 0.106 0.894 32 H 0.200 0.800 33 H 0.203 0.797 34 H 0.203 0.797 35 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges 0.660 4.121 -13.337 13.974 hybrid contribution -1.591 -0.648 -1.617 2.360 sum -0.931 3.473 -14.954 15.380 Atomic orbital electron populations 1.21624 0.95066 1.02040 0.99778 1.22799 0.97344 0.95945 1.04341 1.21582 1.01874 0.92591 0.83040 1.57484 1.29977 1.68698 1.26502 1.21746 0.83559 0.98036 1.02819 1.02738 0.74089 0.73322 0.72830 1.93619 1.83633 1.46626 1.69300 1.93655 1.34871 1.85813 1.77478 1.32300 1.05576 1.23183 1.10300 1.21728 0.94012 0.89735 0.96224 1.21726 0.95467 1.01155 0.91349 1.22124 0.91705 0.97650 0.96374 1.26783 0.74012 0.95670 0.70392 1.99967 1.89459 1.75955 1.35470 1.99926 1.97558 1.34519 1.91225 1.99925 1.59425 1.97934 1.65202 1.99917 1.90783 1.78596 1.47945 1.99956 1.67181 1.78449 1.66193 1.21370 0.94148 0.99235 0.88594 1.17995 0.79665 0.85388 0.83513 1.90646 1.67954 1.21657 1.80800 1.90656 1.47392 1.72403 1.50330 0.93879 0.92304 0.93153 0.92396 0.88961 0.88107 0.91713 0.91622 0.89351 0.79984 0.79663 0.79748 0.79508 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 374. 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 -0.13 -2.31 7.80 37.16 0.29 -2.02 16 2 C -0.18 -3.73 3.01 -91.77 -0.28 -4.01 16 3 C 0.13 2.33 4.52 -4.04 -0.02 2.31 16 4 N -0.99 -13.34 3.08 -121.76 -0.38 -13.71 16 5 C 0.08 0.91 9.18 59.85 0.55 1.46 16 6 S 2.69 34.83 5.66 -107.50 -0.61 34.22 16 7 O -0.94 -13.10 16.46 -57.17 -0.94 -14.04 16 8 O -0.93 -14.15 15.85 -57.17 -0.91 -15.06 16 9 C -0.63 -6.89 5.97 -39.59 -0.24 -7.13 16 10 C 0.00 0.01 8.25 -39.58 -0.33 -0.31 16 11 C -0.08 -0.55 10.05 -39.58 -0.40 -0.95 16 12 C -0.06 -0.52 8.62 -39.58 -0.34 -0.86 16 13 C 0.34 3.98 4.82 -39.58 -0.19 3.79 16 14 F -0.01 -0.15 16.66 2.25 0.04 -0.11 16 15 F -0.24 -3.72 15.32 2.25 0.03 -3.69 16 16 F -0.23 -3.81 15.30 2.25 0.03 -3.78 16 17 F -0.17 -2.82 15.31 2.25 0.03 -2.79 16 18 F -0.12 -1.87 15.32 2.25 0.03 -1.83 16 19 C -0.01 -0.16 8.10 -39.58 -0.32 -0.48 16 20 C 0.50 14.47 7.39 36.00 0.27 14.74 16 21 O -0.69 -22.67 17.73 -20.23 -0.36 -23.02 16 22 O -0.69 -22.02 16.82 -20.23 -0.34 -22.36 16 23 H 0.04 0.61 6.19 -51.93 -0.32 0.29 16 24 H 0.06 1.16 7.95 -51.93 -0.41 0.75 16 25 H 0.05 0.88 8.03 -51.93 -0.42 0.47 16 26 H 0.06 1.05 6.82 -51.93 -0.35 0.70 16 27 H 0.09 1.63 8.10 -51.93 -0.42 1.21 16 28 H 0.10 1.91 6.76 -51.93 -0.35 1.56 16 29 H 0.06 0.62 8.14 -51.93 -0.42 0.20 16 30 H 0.07 0.60 7.98 -51.93 -0.41 0.19 16 31 H 0.09 0.94 5.77 -51.93 -0.30 0.64 16 32 H 0.18 1.61 7.62 -52.49 -0.40 1.21 16 33 H 0.19 0.64 8.06 -52.49 -0.42 0.22 16 34 H 0.19 1.29 7.40 -52.49 -0.39 0.90 16 35 H 0.19 1.96 6.96 -52.49 -0.37 1.60 16 LS Contribution 327.00 15.07 4.93 4.93 Total: -1.00 -40.39 327.00 -4.42 -44.81 By element: Atomic # 1 Polarization: 14.90 SS G_CDS: -4.99 Total: 9.91 kcal Atomic # 6 Polarization: 7.54 SS G_CDS: -1.00 Total: 6.54 kcal Atomic # 7 Polarization: -13.34 SS G_CDS: -0.38 Total: -13.71 kcal Atomic # 8 Polarization: -71.94 SS G_CDS: -2.55 Total: -74.49 kcal Atomic # 9 Polarization: -12.38 SS G_CDS: 0.18 Total: -12.21 kcal Atomic # 16 Polarization: 34.83 SS G_CDS: -0.61 Total: 34.22 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -40.39 -4.42 -44.81 kcal The number of atoms in the molecule is 35 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. REAL300007637583.mol2 36 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 253.208 kcal (2) G-P(sol) polarization free energy of solvation -40.389 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 212.819 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.421 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.809 kcal (6) G-S(sol) free energy of system = (1) + (5) 208.398 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.65 seconds