Wall clock time and date at job start Mon Jan 13 2020 22:02:04 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 1.50700 * 119.99903 * 2 1 4 4 C 1.52993 * 109.47224 * 124.99792 * 3 2 1 5 5 N 1.46501 * 109.47210 * 65.00081 * 4 3 2 6 6 S 1.65596 * 120.00255 * 215.00015 * 5 4 3 7 7 O 1.42097 * 106.40164 * 178.53771 * 6 5 4 8 8 O 1.42103 * 106.40051 * 311.45902 * 6 5 4 9 9 C 1.76201 * 107.21960 * 64.99880 * 6 5 4 10 10 C 1.38238 * 119.99810 * 270.27877 * 9 6 5 11 11 C 1.38236 * 119.99739 * 179.97438 * 10 9 6 12 12 C 1.38229 * 120.00158 * 359.97438 * 11 10 9 13 Xx 1.81005 * 119.99915 * 179.97438 * 12 11 10 14 13 F 7.66517 * 69.90037 * 130.59724 * 2 1 3 15 14 F 1.61001 * 89.99728 * 135.00107 * 13 12 11 16 15 F 1.60991 * 90.00041 * 314.99648 * 13 12 11 17 16 F 1.61004 * 89.99610 * 224.99609 * 13 12 11 18 17 F 1.60999 * 89.99977 * 44.99839 * 13 12 11 19 18 C 1.38234 * 120.00163 * 359.95528 * 12 11 10 20 19 C 1.38232 * 120.00041 * 89.99920 * 9 6 5 21 20 C 1.50699 * 109.46913 * 184.99973 * 4 3 2 22 21 O 1.21923 * 120.00291 * 90.00389 * 21 4 3 23 22 O 1.21924 * 120.00140 * 269.99757 * 21 4 3 24 23 H 1.08005 * 119.99846 * 180.02562 * 1 2 3 25 24 H 1.07995 * 120.00080 * 359.72973 * 1 2 3 26 25 H 1.07999 * 120.00108 * 180.02562 * 2 1 3 27 26 H 1.08999 * 109.47249 * 245.00440 * 3 2 1 28 27 H 1.09006 * 109.47239 * 4.99581 * 3 2 1 29 28 H 1.09001 * 109.47163 * 304.99894 * 4 3 2 30 29 H 0.96999 * 119.99613 * 34.99542 * 5 4 3 31 30 H 1.08003 * 120.00168 * 359.96979 * 10 9 6 32 31 H 1.08002 * 119.99711 * 179.97438 * 11 10 9 33 32 H 1.08006 * 120.00438 * 180.02562 * 19 12 11 34 33 H 1.07997 * 120.00034 * 0.20577 * 20 9 6 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 1.3051 0.0000 4 6 3.0350 1.3332 1.1816 5 7 4.0547 0.2970 1.0002 6 16 4.6585 -0.5096 2.3143 7 8 5.5881 -1.4587 1.8102 8 8 5.0027 0.4831 3.2711 9 6 3.3319 -1.4352 3.0130 10 6 2.5276 -0.8662 3.9827 11 6 1.4865 -1.5922 4.5304 12 6 1.2495 -2.8869 4.1082 13 9 -1.3241 -4.6842 5.4657 14 9 -0.5430 -4.3320 3.3552 15 9 0.3165 -3.3435 6.2966 16 9 0.8554 -5.1154 4.9722 17 9 -1.0818 -2.5600 4.6796 18 6 2.0529 -3.4554 3.1375 19 6 3.0919 -2.7283 2.5874 20 6 3.6989 2.6841 1.2540 21 8 3.1932 3.5775 1.9118 22 8 4.7419 2.8837 0.6549 23 1 -0.5400 -0.9354 0.0004 24 1 -0.5400 0.9352 0.0044 25 1 1.8501 -0.9353 -0.0004 26 1 2.6213 1.4027 -0.9314 27 1 1.3586 2.1317 0.0895 28 1 2.4882 1.1470 2.1060 29 1 4.3760 0.0834 0.1102 30 1 2.7126 0.1455 4.3123 31 1 0.8583 -1.1478 5.2883 32 1 1.8674 -4.4669 2.8072 33 1 3.7196 -3.1724 1.8290 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 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 REAL300007708517.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 22:02:04 Heat of formation + Delta-G solvation = 223.630160 kcal Electronic energy + Delta-G solvation = -31897.649593 eV Core-core repulsion = 26254.449601 eV Total energy + Delta-G solvation = -5643.199992 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 9.80 seconds Orbital eigenvalues (eV) -43.17220 -43.04584 -42.94106 -42.87105 -42.61231 -40.48136 -38.07145 -37.23687 -35.88187 -35.43305 -33.26259 -32.48238 -32.32537 -32.11825 -28.42927 -24.12770 -23.75672 -23.54132 -19.94915 -19.70255 -18.73128 -18.20822 -17.41478 -16.77865 -15.96541 -15.75022 -15.51248 -15.11842 -14.87049 -14.65627 -14.58520 -14.37950 -13.95531 -13.56738 -13.40490 -13.30586 -13.29047 -13.16541 -13.07530 -12.94090 -12.88836 -12.79073 -12.63606 -12.60523 -12.41385 -12.38608 -12.30843 -12.11091 -11.98512 -11.56198 -11.32496 -11.17093 -10.99793 -10.97307 -10.70825 -10.70222 -10.37279 -10.19701 -9.98052 -9.26116 -7.82846 -7.68606 -7.10973 -4.10873 -3.61047 -2.69920 -0.63370 -0.05557 0.22563 2.06850 2.35057 3.00968 3.16955 3.39776 3.57123 3.65283 3.99591 4.43735 4.47044 4.55896 4.76480 4.81092 4.82255 5.08629 5.15242 5.26043 5.32470 5.55870 5.72138 5.91241 6.07930 6.21248 6.38757 6.45383 6.71158 6.89476 7.27148 10.35847 10.71095 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.014878 B = 0.004169 C = 0.003825 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1881.536427 B = 6714.350461 C = 7318.318280 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.201 4.201 2 C -0.149 4.149 3 C -0.088 4.088 4 C 0.087 3.913 5 N -1.074 6.074 6 S 2.689 3.311 7 O -0.953 6.953 8 O -0.922 6.922 9 C -0.671 4.671 10 C 0.040 3.960 11 C -0.129 4.129 12 C 0.418 3.582 13 F -0.134 7.134 14 F -0.172 7.172 15 F -0.168 7.168 16 F -0.174 7.174 17 F -0.161 7.161 18 C -0.133 4.133 19 C 0.036 3.964 20 C 0.491 3.509 21 O -0.688 6.688 22 O -0.678 6.678 23 H 0.092 0.908 24 H 0.098 0.902 25 H 0.103 0.897 26 H 0.082 0.918 27 H 0.083 0.917 28 H 0.076 0.924 29 H 0.421 0.579 30 H 0.198 0.802 31 H 0.194 0.806 32 H 0.192 0.808 33 H 0.194 0.806 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.524 -13.507 0.302 13.962 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 -0.238 4.238 2 C -0.167 4.167 3 C -0.126 4.126 4 C -0.022 4.022 5 N -0.838 5.838 6 S 2.770 3.230 7 O -0.943 6.943 8 O -0.912 6.912 9 C -0.750 4.750 10 C 0.022 3.978 11 C -0.146 4.146 12 C 0.412 3.588 13 F -0.134 7.134 14 F -0.170 7.170 15 F -0.166 7.166 16 F -0.172 7.172 17 F -0.160 7.160 18 C -0.151 4.151 19 C 0.018 3.982 20 C 0.323 3.677 21 O -0.603 6.603 22 O -0.592 6.592 23 H 0.110 0.890 24 H 0.116 0.884 25 H 0.121 0.879 26 H 0.100 0.900 27 H 0.102 0.898 28 H 0.094 0.906 29 H 0.257 0.743 30 H 0.215 0.785 31 H 0.211 0.789 32 H 0.209 0.791 33 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges -2.587 -13.054 0.838 13.335 hybrid contribution -2.067 -1.632 0.291 2.650 sum -4.655 -14.686 1.130 15.448 Atomic orbital electron populations 1.23855 0.95983 1.01687 1.02283 1.23059 0.95875 0.98702 0.99056 1.20842 0.97767 0.95177 0.98858 1.22594 0.88429 0.93369 0.97774 1.55039 1.56671 1.48844 1.23222 1.02632 0.72883 0.73459 0.74034 1.93592 1.57713 1.63186 1.79784 1.93697 1.79445 1.56433 1.61591 1.32419 1.23069 1.09208 1.10296 1.21491 0.86492 0.99978 0.89870 1.22123 0.99538 0.88820 1.04164 1.27234 0.62755 0.78953 0.89854 2.00000 1.63850 1.90951 1.58621 1.99921 1.88865 1.94874 1.33363 1.99921 1.62876 1.99837 1.53981 1.99920 1.47340 1.83060 1.86900 1.99923 1.78160 1.65717 1.72161 1.22053 0.92477 1.05739 0.94824 1.21279 0.90964 0.90243 0.95761 1.18291 0.84094 0.84817 0.80491 1.90693 1.71464 1.46349 1.51785 1.90650 1.29037 1.84631 1.54904 0.88977 0.88400 0.87866 0.89961 0.89822 0.90587 0.74315 0.78527 0.78908 0.79098 0.78952 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 249. 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 -2.31 14.32 29.01 0.42 -1.90 16 2 C -0.15 -1.81 9.25 -36.03 -0.33 -2.14 16 3 C -0.09 -1.40 5.24 -27.89 -0.15 -1.55 16 4 C 0.09 1.67 2.62 -69.09 -0.18 1.49 16 5 N -1.07 -16.78 4.83 -5.88 -0.03 -16.81 16 6 S 2.69 37.79 5.65 -107.50 -0.61 37.19 16 7 O -0.95 -13.70 17.28 -57.17 -0.99 -14.68 16 8 O -0.92 -17.19 17.05 -57.17 -0.97 -18.17 16 9 C -0.67 -6.40 5.82 -39.58 -0.23 -6.63 16 10 C 0.04 0.36 8.88 -39.58 -0.35 0.01 16 11 C -0.13 -1.12 8.62 -39.59 -0.34 -1.47 16 12 C 0.42 4.29 4.82 -39.59 -0.19 4.10 16 13 F -0.13 -2.55 16.66 2.25 0.04 -2.51 16 14 F -0.17 -2.66 15.31 2.25 0.03 -2.63 16 15 F -0.17 -2.65 15.31 2.25 0.03 -2.61 16 16 F -0.17 -2.68 15.31 2.25 0.03 -2.65 16 17 F -0.16 -2.57 15.31 2.25 0.03 -2.54 16 18 C -0.13 -1.00 8.62 -39.58 -0.34 -1.34 16 19 C 0.04 0.25 9.52 -39.58 -0.38 -0.13 16 20 C 0.49 13.88 7.23 36.01 0.26 14.14 16 21 O -0.69 -22.10 18.00 -20.23 -0.36 -22.47 16 22 O -0.68 -21.36 17.59 -20.23 -0.36 -21.72 16 23 H 0.09 0.93 8.06 -52.48 -0.42 0.51 16 24 H 0.10 1.13 7.84 -52.49 -0.41 0.72 16 25 H 0.10 1.01 8.03 -52.49 -0.42 0.59 16 26 H 0.08 1.31 8.14 -51.93 -0.42 0.89 16 27 H 0.08 1.42 7.79 -51.93 -0.40 1.01 16 28 H 0.08 1.28 7.21 -51.93 -0.37 0.91 16 29 H 0.42 5.73 8.84 -34.47 -0.30 5.43 16 30 H 0.20 1.65 7.62 -52.48 -0.40 1.25 16 31 H 0.19 1.44 7.40 -52.49 -0.39 1.05 16 32 H 0.19 1.10 7.40 -52.48 -0.39 0.71 16 33 H 0.19 0.76 7.62 -52.49 -0.40 0.36 16 LS Contribution 329.21 15.07 4.96 4.96 Total: -1.00 -42.27 329.21 -4.34 -46.61 By element: Atomic # 1 Polarization: 17.77 SS G_CDS: -4.34 Total: 13.43 kcal Atomic # 6 Polarization: 6.41 SS G_CDS: -1.82 Total: 4.59 kcal Atomic # 7 Polarization: -16.78 SS G_CDS: -0.03 Total: -16.81 kcal Atomic # 8 Polarization: -74.35 SS G_CDS: -2.68 Total: -77.03 kcal Atomic # 9 Polarization: -13.11 SS G_CDS: 0.18 Total: -12.93 kcal Atomic # 16 Polarization: 37.79 SS G_CDS: -0.61 Total: 37.19 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -42.27 -4.34 -46.61 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. REAL300007708517.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 270.238 kcal (2) G-P(sol) polarization free energy of solvation -42.270 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 227.968 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) -46.608 kcal (6) G-S(sol) free energy of system = (1) + (5) 223.630 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.80 seconds