Wall clock time and date at job start Thu Jan 16 2020 21:45:03 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 1.38227 * 119.99900 * 270.27552 * 10 7 6 12 12 C 1.38235 * 120.00458 * 179.97438 * 11 10 7 13 13 C 1.38236 * 119.99642 * 359.97438 * 12 11 10 14 Xx 1.80997 * 120.00344 * 179.97438 * 13 12 11 15 14 F 7.66523 * 69.89862 * 130.59730 * 2 1 3 16 15 F 1.60995 * 90.00141 * 134.99800 * 14 13 12 17 16 F 1.61007 * 89.99814 * 315.00045 * 14 13 12 18 17 F 1.61000 * 90.00219 * 225.00076 * 14 13 12 19 18 F 1.60999 * 89.99926 * 44.99752 * 14 13 12 20 19 C 1.38241 * 119.99928 * 359.95204 * 13 12 11 21 20 C 1.38233 * 120.00068 * 89.99510 * 10 7 6 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 1.08010 * 120.00529 * 359.97438 * 11 10 7 32 31 H 1.07996 * 120.00467 * 179.97438 * 12 11 10 33 32 H 1.08002 * 120.00092 * 180.02562 * 20 13 12 34 33 H 1.08001 * 119.99991 * 0.21134 * 21 10 7 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 2.5276 -0.8665 3.9826 12 6 1.4865 -1.5923 4.5305 13 6 1.2493 -2.8871 4.1082 14 9 -1.3244 -4.6842 5.4657 15 9 -0.5432 -4.3320 3.3551 16 9 0.3164 -3.3436 6.2967 17 9 0.8551 -5.1156 4.9722 18 9 -1.0819 -2.5601 4.6796 19 6 2.0527 -3.4555 3.1374 20 6 3.0917 -2.7285 2.5873 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 2.7125 0.1453 4.3124 31 1 0.8584 -1.1479 5.2883 32 1 1.8671 -4.4670 2.8071 33 1 3.7194 -3.1726 1.8289 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 REAL300017790956.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 21:45:03 Heat of formation + Delta-G solvation = 223.642441 kcal Electronic energy + Delta-G solvation = -31897.403743 eV Core-core repulsion = 26254.204284 eV Total energy + Delta-G solvation = -5643.199459 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 9.69 seconds Orbital eigenvalues (eV) -43.17209 -43.04559 -42.94099 -42.87078 -42.61220 -40.48117 -38.07119 -37.23621 -35.88182 -35.43288 -33.26283 -32.48232 -32.32515 -32.11787 -28.42887 -24.12731 -23.75639 -23.54145 -19.94918 -19.70285 -18.73105 -18.20803 -17.41458 -16.77841 -15.96490 -15.75025 -15.51222 -15.11868 -14.87041 -14.65601 -14.58504 -14.37909 -13.95512 -13.56719 -13.40480 -13.30567 -13.29079 -13.16552 -13.07491 -12.94067 -12.88838 -12.79044 -12.63605 -12.60516 -12.41353 -12.38593 -12.30789 -12.11070 -11.98498 -11.56185 -11.32469 -11.17052 -10.99780 -10.97334 -10.70789 -10.70189 -10.37266 -10.19699 -9.98048 -9.26125 -7.82841 -7.68594 -7.10952 -4.10868 -3.61044 -2.69898 -0.63355 -0.05516 0.22551 2.06879 2.35060 3.00971 3.16959 3.39796 3.57152 3.65299 3.99625 4.43759 4.47090 4.55898 4.76500 4.81093 4.82268 5.08654 5.15238 5.26061 5.32501 5.55868 5.72165 5.91196 6.07963 6.21236 6.38757 6.45388 6.71165 6.89475 7.27159 10.35836 10.71099 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.014877 B = 0.004169 C = 0.003825 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1881.624846 B = 6714.391605 C = 7318.372195 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 H 0.076 0.924 6 N -1.074 6.074 7 S 2.689 3.311 8 O -0.953 6.953 9 O -0.922 6.922 10 C -0.671 4.671 11 C 0.040 3.960 12 C -0.128 4.128 13 C 0.418 3.582 14 F -0.134 7.134 15 F -0.172 7.172 16 F -0.168 7.168 17 F -0.174 7.174 18 F -0.161 7.161 19 C -0.133 4.133 20 C 0.036 3.964 21 C 0.491 3.509 22 O -0.688 6.688 23 O -0.678 6.678 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 0.083 0.917 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 -3.526 -13.506 0.298 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 H 0.094 0.906 6 N -0.838 5.838 7 S 2.770 3.230 8 O -0.943 6.943 9 O -0.912 6.912 10 C -0.750 4.750 11 C 0.022 3.978 12 C -0.146 4.146 13 C 0.412 3.588 14 F -0.134 7.134 15 F -0.170 7.170 16 F -0.166 7.166 17 F -0.172 7.172 18 F -0.160 7.160 19 C -0.151 4.151 20 C 0.017 3.983 21 C 0.323 3.677 22 O -0.603 6.603 23 O -0.592 6.592 24 H 0.116 0.884 25 H 0.110 0.890 26 H 0.121 0.879 27 H 0.100 0.900 28 H 0.102 0.898 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 -2.589 -13.054 0.833 13.334 hybrid contribution -2.068 -1.632 0.289 2.650 sum -4.657 -14.685 1.122 15.447 Atomic orbital electron populations 1.23855 0.95983 1.01687 1.02283 1.23057 0.95875 0.98702 0.99057 1.20842 0.97765 0.95177 0.98857 1.22595 0.88432 0.93367 0.97776 0.90585 1.55038 1.56672 1.48841 1.23222 1.02635 0.72884 0.73460 0.74036 1.93593 1.57711 1.63184 1.79786 1.93696 1.79441 1.56438 1.61590 1.32416 1.23070 1.09207 1.10295 1.21489 0.86494 0.99981 0.89872 1.22125 0.99534 0.88817 1.04162 1.27240 0.62753 0.78954 0.89853 2.00000 1.64032 1.90866 1.58525 1.99921 1.88895 1.94866 1.33343 1.99921 1.62917 1.99839 1.53941 1.99920 1.47379 1.83034 1.86888 1.99922 1.78200 1.65676 1.72152 1.22053 0.92476 1.05738 0.94822 1.21279 0.90965 0.90244 0.95763 1.18292 0.84094 0.84819 0.80491 1.90694 1.71466 1.46350 1.51785 1.90650 1.29037 1.84632 1.54901 0.88401 0.88977 0.87867 0.89958 0.89822 0.74314 0.78527 0.78910 0.79100 0.78952 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 237. 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 -27.88 -0.15 -1.55 16 4 C 0.09 1.67 2.62 -69.08 -0.18 1.49 16 5 H 0.08 1.28 7.21 -51.93 -0.37 0.91 16 6 N -1.07 -16.78 4.83 -5.88 -0.03 -16.81 16 7 S 2.69 37.80 5.65 -107.50 -0.61 37.19 16 8 O -0.95 -13.70 17.28 -57.17 -0.99 -14.69 16 9 O -0.92 -17.19 17.05 -57.17 -0.97 -18.17 16 10 C -0.67 -6.40 5.82 -39.59 -0.23 -6.63 16 11 C 0.04 0.36 8.88 -39.59 -0.35 0.01 16 12 C -0.13 -1.12 8.62 -39.58 -0.34 -1.47 16 13 C 0.42 4.29 4.82 -39.58 -0.19 4.10 16 14 F -0.13 -2.55 16.66 2.25 0.04 -2.51 16 15 F -0.17 -2.66 15.31 2.25 0.03 -2.63 16 16 F -0.17 -2.65 15.31 2.25 0.03 -2.61 16 17 F -0.17 -2.68 15.31 2.25 0.03 -2.65 16 18 F -0.16 -2.57 15.31 2.25 0.03 -2.54 16 19 C -0.13 -1.00 8.62 -39.58 -0.34 -1.34 16 20 C 0.04 0.24 9.52 -39.58 -0.38 -0.13 16 21 C 0.49 13.88 7.23 36.01 0.26 14.14 16 22 O -0.69 -22.10 18.00 -20.23 -0.36 -22.47 16 23 O -0.68 -21.36 17.59 -20.23 -0.36 -21.72 16 24 H 0.10 1.13 7.84 -52.48 -0.41 0.72 16 25 H 0.09 0.93 8.06 -52.49 -0.42 0.51 16 26 H 0.10 1.01 8.03 -52.49 -0.42 0.59 16 27 H 0.08 1.31 8.14 -51.93 -0.42 0.89 16 28 H 0.08 1.42 7.79 -51.93 -0.40 1.01 16 29 H 0.42 5.73 8.84 -34.46 -0.30 5.42 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 -52.49 -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: -77.04 kcal Atomic # 9 Polarization: -13.11 SS G_CDS: 0.18 Total: -12.93 kcal Atomic # 16 Polarization: 37.80 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. REAL300017790956.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 270.252 kcal (2) G-P(sol) polarization free energy of solvation -42.271 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 227.980 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) -46.609 kcal (6) G-S(sol) free energy of system = (1) + (5) 223.642 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.69 seconds