Wall clock time and date at job start Mon Jan 13 2020 18:43:00 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 1.09007 * 115.54696 * 354.41195 * 4 2 1 6 6 C 1.53004 * 117.50240 * 208.74687 * 4 2 1 7 7 C 1.52996 * 117.50624 * 140.08664 * 4 2 1 8 8 H 1.08995 * 117.51053 * 214.98314 * 7 4 2 9 9 C 1.53006 * 117.51678 * 0.02780 * 7 4 2 10 10 N 1.46501 * 109.46771 * 185.00531 * 9 7 4 11 11 S 1.65605 * 119.99974 * 165.00154 * 10 9 7 12 12 O 1.42101 * 106.40162 * 178.53982 * 11 10 9 13 13 O 1.42105 * 106.40043 * 311.45704 * 11 10 9 14 14 C 1.76190 * 107.21937 * 64.99515 * 11 10 9 15 15 C 1.38237 * 120.00284 * 270.27596 * 14 11 10 16 16 C 1.38241 * 120.00013 * 179.97438 * 15 14 11 17 17 C 1.38235 * 120.00024 * 359.97438 * 16 15 14 18 Xx 1.80999 * 119.99843 * 179.97438 * 17 16 15 19 18 F 9.71516 * 129.97230 * 355.72271 * 2 1 3 20 19 F 1.61002 * 89.99693 * 135.00168 * 18 17 16 21 20 F 1.60997 * 90.00001 * 315.00177 * 18 17 16 22 21 F 1.60997 * 90.00187 * 225.00275 * 18 17 16 23 22 F 1.61005 * 89.99706 * 45.00081 * 18 17 16 24 23 C 1.38238 * 120.00018 * 359.95891 * 17 16 15 25 24 C 1.38234 * 119.99684 * 359.85327 * 24 17 16 26 25 H 1.09000 * 117.49257 * 0.02562 * 6 4 2 27 26 H 1.08996 * 117.50350 * 145.01276 * 6 4 2 28 27 H 1.09001 * 109.47383 * 305.00078 * 9 7 4 29 28 H 1.08997 * 109.47289 * 65.00337 * 9 7 4 30 29 H 0.96998 * 120.00347 * 344.99411 * 10 9 7 31 30 H 1.08001 * 119.99875 * 359.97438 * 15 14 11 32 31 H 1.08005 * 119.99659 * 179.97438 * 16 15 14 33 32 H 1.07999 * 119.99585 * 180.02562 * 24 17 16 34 33 H 1.07998 * 119.99290 * 180.02562 * 25 24 17 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 1.3603 -2.2011 0.1061 6 6 3.3565 -1.3187 0.6589 7 6 3.2275 -1.4005 -0.8641 8 1 3.4408 -2.3593 -1.3365 9 6 3.6220 -0.1636 -1.6739 10 7 4.7685 -0.4842 -2.5277 11 16 5.1810 0.5256 -3.7737 12 8 6.3373 -0.0361 -4.3794 13 8 3.9817 0.7927 -4.4876 14 6 5.6863 2.0551 -3.0600 15 6 4.7554 3.0500 -2.8266 16 6 5.1518 4.2499 -2.2661 17 6 6.4791 4.4547 -1.9386 18 9 7.4604 7.4245 -0.5553 19 9 7.8805 5.2281 -0.1203 20 9 6.1161 6.8238 -2.2904 21 9 8.2634 6.0722 -2.2001 22 9 5.7331 5.9798 -0.2107 23 6 7.4099 3.4593 -2.1707 24 6 7.0127 2.2580 -2.7276 25 1 3.7216 -0.3839 1.0843 26 1 3.6545 -2.2239 1.1880 27 1 2.7820 0.1471 -2.2951 28 1 3.8900 0.6453 -0.9943 29 1 5.2861 -1.2879 -2.3632 30 1 3.7183 2.8899 -3.0821 31 1 4.4245 5.0273 -2.0841 32 1 8.4468 3.6192 -1.9144 33 1 7.7398 1.4803 -2.9085 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 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 REAL300008000313.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 18:43:00 Heat of formation + Delta-G solvation = 228.424350 kcal Electronic energy + Delta-G solvation = -31164.670674 eV Core-core repulsion = 25521.678574 eV Total energy + Delta-G solvation = -5642.992100 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 31.95 seconds Orbital eigenvalues (eV) -43.12673 -42.98674 -42.89208 -42.80601 -42.55827 -40.47633 -38.40045 -37.62136 -36.24068 -35.91577 -33.92838 -32.46851 -32.27837 -32.17176 -26.23227 -24.09452 -23.79839 -22.85810 -20.83797 -20.02972 -18.77502 -17.98318 -17.18271 -16.88398 -16.22410 -15.95046 -15.62190 -15.17848 -14.80560 -14.65616 -14.34214 -13.95250 -13.89972 -13.68960 -13.50613 -13.37171 -13.25206 -13.06509 -13.03207 -12.88540 -12.86049 -12.76579 -12.65474 -12.55979 -12.47059 -12.46331 -12.35953 -12.32865 -12.27313 -11.76480 -11.62595 -11.11792 -10.99344 -10.73570 -10.64380 -10.35432 -10.14405 -10.08703 -9.51948 -9.19378 -7.76516 -7.66761 -7.27129 -4.05202 -3.55391 -2.67014 -0.65920 -0.03313 -0.02951 2.05170 2.65649 3.18603 3.29623 3.40265 3.54196 3.96854 4.16801 4.29890 4.46989 4.49398 4.75441 4.82950 5.04313 5.06151 5.20979 5.34457 5.38686 5.56023 5.79697 6.08641 6.16727 6.25425 6.33633 6.59078 6.71437 6.85940 6.89691 10.39517 10.79928 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.011593 B = 0.003972 C = 0.003335 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2414.623166 B = 7046.947250 C = 8394.017019 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.516 3.484 3 O -0.693 6.693 4 C -0.200 4.200 5 H 0.095 0.905 6 C -0.161 4.161 7 C -0.149 4.149 8 H 0.102 0.898 9 C 0.149 3.851 10 N -1.107 6.107 11 S 2.700 3.300 12 O -0.950 6.950 13 O -0.933 6.933 14 C -0.675 4.675 15 C 0.048 3.952 16 C -0.126 4.126 17 C 0.423 3.577 18 F -0.133 7.133 19 F -0.173 7.173 20 F -0.170 7.170 21 F -0.180 7.180 22 F -0.149 7.149 23 C -0.134 4.134 24 C 0.036 3.964 25 H 0.098 0.902 26 H 0.083 0.917 27 H 0.087 0.913 28 H 0.089 0.911 29 H 0.420 0.580 30 H 0.198 0.802 31 H 0.196 0.804 32 H 0.192 0.808 33 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.153 -1.730 -8.131 17.284 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 -0.605 6.605 2 C 0.351 3.649 3 O -0.610 6.610 4 C -0.222 4.222 5 H 0.113 0.887 6 C -0.198 4.198 7 C -0.169 4.169 8 H 0.120 0.880 9 C 0.025 3.975 10 N -0.870 5.870 11 S 2.783 3.217 12 O -0.940 6.940 13 O -0.923 6.923 14 C -0.756 4.756 15 C 0.030 3.970 16 C -0.144 4.144 17 C 0.416 3.584 18 F -0.133 7.133 19 F -0.171 7.171 20 F -0.169 7.169 21 F -0.178 7.178 22 F -0.147 7.147 23 C -0.152 4.152 24 C 0.017 3.983 25 H 0.117 0.883 26 H 0.101 0.899 27 H 0.105 0.895 28 H 0.107 0.893 29 H 0.255 0.745 30 H 0.215 0.785 31 H 0.213 0.787 32 H 0.209 0.791 33 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges 14.796 -1.358 -9.035 17.390 hybrid contribution 0.947 1.031 1.464 2.026 sum 15.744 -0.327 -7.571 17.473 Atomic orbital electron populations 1.90650 1.17894 1.90208 1.61790 1.17499 0.85944 0.85095 0.76328 1.90564 1.73823 1.33739 1.62885 1.24345 0.90321 1.05319 1.02224 0.88663 1.22913 1.01005 1.02358 0.93569 1.22046 1.04782 0.97566 0.92553 0.88041 1.21146 0.85965 0.97639 0.92788 1.55545 1.42113 1.37079 1.52259 1.02138 0.73896 0.72658 0.73014 1.93621 1.50626 1.76155 1.73589 1.93669 1.45650 1.84649 1.68349 1.32082 1.01801 1.24895 1.16793 1.21444 1.01531 0.85639 0.88397 1.22138 0.92973 0.99959 0.99306 1.27202 0.90282 0.49363 0.91531 2.00000 1.97719 1.90725 1.24902 1.99922 1.98234 1.68752 1.50214 1.99921 1.97399 1.92006 1.27528 1.99919 1.87616 1.98579 1.31683 1.99925 1.80266 1.83322 1.51195 1.22014 1.04092 0.87995 1.01099 1.21217 0.94792 0.92650 0.89601 0.88329 0.89873 0.89471 0.89259 0.74487 0.78474 0.78720 0.79052 0.79043 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 813. 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 -0.69 -23.40 18.00 -20.23 -0.36 -23.76 16 2 C 0.52 15.23 7.38 36.00 0.27 15.50 16 3 O -0.69 -20.85 15.27 -20.23 -0.31 -21.16 16 4 C -0.20 -4.46 6.27 -91.77 -0.58 -5.04 16 5 H 0.10 2.04 8.14 -51.93 -0.42 1.61 16 6 C -0.16 -2.84 9.71 -26.69 -0.26 -3.10 16 7 C -0.15 -2.50 5.83 -90.58 -0.53 -3.03 16 8 H 0.10 1.38 8.14 -51.93 -0.42 0.96 16 9 C 0.15 2.31 4.95 -4.04 -0.02 2.29 16 10 N -1.11 -11.40 6.00 -10.61 -0.06 -11.47 16 11 S 2.70 26.52 5.74 -107.50 -0.62 25.90 16 12 O -0.95 -9.95 17.28 -57.17 -0.99 -10.94 16 13 O -0.93 -12.39 16.76 -57.17 -0.96 -13.35 16 14 C -0.68 -5.47 5.95 -39.58 -0.24 -5.71 16 15 C 0.05 0.42 9.52 -39.58 -0.38 0.04 16 16 C -0.13 -1.19 8.62 -39.58 -0.34 -1.53 16 17 C 0.42 4.55 4.82 -39.58 -0.19 4.36 16 18 F -0.13 -2.63 16.66 2.25 0.04 -2.59 16 19 F -0.17 -2.82 15.31 2.25 0.03 -2.79 16 20 F -0.17 -2.79 15.31 2.25 0.03 -2.76 16 21 F -0.18 -2.83 15.31 2.25 0.03 -2.79 16 22 F -0.15 -2.58 15.32 2.25 0.03 -2.55 16 23 C -0.13 -1.00 8.62 -39.58 -0.34 -1.34 16 24 C 0.04 0.21 9.52 -39.58 -0.38 -0.16 16 25 H 0.10 1.84 7.84 -51.93 -0.41 1.43 16 26 H 0.08 1.21 8.14 -51.93 -0.42 0.79 16 27 H 0.09 1.56 7.62 -51.93 -0.40 1.16 16 28 H 0.09 1.46 6.91 -51.93 -0.36 1.11 16 29 H 0.42 3.22 8.65 -34.47 -0.30 2.92 16 30 H 0.20 1.57 7.62 -52.49 -0.40 1.17 16 31 H 0.20 1.70 7.40 -52.48 -0.39 1.31 16 32 H 0.19 1.09 7.40 -52.49 -0.39 0.71 16 33 H 0.19 0.52 7.62 -52.49 -0.40 0.12 16 LS Contribution 323.62 15.07 4.88 4.88 Total: -1.00 -42.27 323.62 -5.53 -47.80 By element: Atomic # 1 Polarization: 17.59 SS G_CDS: -4.30 Total: 13.29 kcal Atomic # 6 Polarization: 5.27 SS G_CDS: -2.98 Total: 2.29 kcal Atomic # 7 Polarization: -11.40 SS G_CDS: -0.06 Total: -11.47 kcal Atomic # 8 Polarization: -66.59 SS G_CDS: -2.62 Total: -69.21 kcal Atomic # 9 Polarization: -13.65 SS G_CDS: 0.18 Total: -13.48 kcal Atomic # 16 Polarization: 26.52 SS G_CDS: -0.62 Total: 25.90 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -42.27 -5.53 -47.80 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. REAL300008000313.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 276.223 kcal (2) G-P(sol) polarization free energy of solvation -42.268 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 233.955 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.531 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.799 kcal (6) G-S(sol) free energy of system = (1) + (5) 228.424 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.96 seconds