Wall clock time and date at job start Mon Jan 13 2020 20:32:56 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 N 1.46503 * 109.47079 * 125.00109 * 3 2 1 5 5 C 1.46494 * 120.00100 * 85.00069 * 4 3 2 6 6 C 1.52997 * 109.47341 * 84.99752 * 5 4 3 7 7 C 1.50706 * 109.47303 * 179.97438 * 6 5 4 8 8 O 1.21922 * 119.99633 * 0.02562 * 7 6 5 9 9 O 1.21921 * 119.99983 * 179.97438 * 7 6 5 10 10 S 1.65597 * 120.00054 * 264.99830 * 4 3 2 11 11 O 1.42092 * 106.40476 * 203.54098 * 10 4 3 12 12 O 1.42108 * 106.40021 * 336.46257 * 10 4 3 13 13 C 1.76199 * 107.21917 * 89.99846 * 10 4 3 14 14 C 1.38238 * 119.99991 * 270.27569 * 13 10 4 15 15 C 1.38230 * 119.99646 * 179.97438 * 14 13 10 16 16 C 1.38239 * 120.00704 * 359.97438 * 15 14 13 17 Xx 1.80994 * 120.00426 * 179.97438 * 16 15 14 18 17 F 8.17531 * 74.48766 * 116.90467 * 2 1 3 19 18 F 1.61001 * 89.99871 * 135.00262 * 17 16 15 20 19 F 1.60993 * 89.99980 * 315.00077 * 17 16 15 21 20 F 1.61001 * 89.99965 * 225.00152 * 17 16 15 22 21 F 1.61001 * 90.00035 * 45.00152 * 17 16 15 23 22 C 1.38237 * 119.99522 * 359.95743 * 16 15 14 24 23 C 1.38237 * 120.00030 * 359.85669 * 23 16 15 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 1.08995 * 109.47072 * 205.00017 * 5 4 3 31 30 H 1.09006 * 109.47324 * 324.99918 * 5 4 3 32 31 H 1.08995 * 109.47254 * 300.00154 * 6 5 4 33 32 H 1.09006 * 109.47110 * 60.00259 * 6 5 4 34 33 H 1.07992 * 120.00212 * 359.97438 * 14 13 10 35 34 H 1.08004 * 119.99762 * 179.97438 * 15 14 13 36 35 H 1.07994 * 120.00181 * 180.02562 * 23 16 15 37 36 H 1.07999 * 120.00362 * 180.02562 * 24 23 16 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 7 2.9938 1.3318 1.1314 5 6 4.3217 0.7267 1.0024 6 6 5.2842 1.7377 0.3762 7 6 6.6505 1.1155 0.2441 8 8 6.8368 -0.0307 0.6158 9 8 7.5691 1.7578 -0.2355 10 16 2.5444 2.0461 2.5562 11 8 3.7471 2.4096 3.2198 12 8 1.5227 2.9793 2.2324 13 6 1.7859 0.8020 3.5469 14 6 0.4238 0.5830 3.4585 15 6 -0.1710 -0.3934 4.2353 16 6 0.5961 -1.1513 5.1003 17 9 -0.8764 -3.5646 7.0248 18 9 1.0051 -3.4500 5.7456 19 9 -1.3710 -1.4085 6.4903 20 9 0.6538 -1.9215 7.3963 21 9 -1.0199 -2.9370 4.8397 22 6 1.9583 -0.9332 5.1877 23 6 2.5539 0.0406 4.4080 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 4.6873 0.4393 1.9881 30 1 4.2584 -0.1565 0.3666 31 1 4.9186 2.0252 -0.6095 32 1 5.3477 2.6209 1.0120 33 1 -0.1754 1.1747 2.7825 34 1 -1.2353 -0.5642 4.1665 35 1 2.5578 -1.5255 5.8631 36 1 3.6182 0.2107 4.4760 RHF calculation, no. of doubly occupied orbitals= 66 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=WATER REAL300008285827.mol2 37 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 20:32:56 Heat of formation + Delta-G solvation = 195.448067 kcal Electronic energy + Delta-G solvation = -33679.775189 eV Core-core repulsion = 27879.815511 eV Total energy + Delta-G solvation = -5799.959678 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 23.25 seconds Orbital eigenvalues (eV) -44.69786 -44.49121 -43.91427 -43.80862 -43.66490 -41.20930 -39.77274 -38.67429 -38.08379 -37.17486 -34.94605 -34.35740 -33.16879 -32.91148 -31.18711 -26.96872 -24.80357 -24.60797 -24.30838 -20.95416 -20.37309 -20.00828 -19.31420 -18.75185 -17.76879 -17.13974 -16.62167 -16.51636 -16.21301 -16.19434 -15.91107 -15.67236 -15.53881 -15.42543 -15.35303 -15.11737 -14.95235 -14.69361 -14.66104 -14.38559 -14.34492 -14.17473 -14.12162 -13.88573 -13.64266 -13.51659 -13.47912 -13.44839 -13.30651 -13.25069 -13.13076 -13.07567 -12.62723 -12.57753 -12.53296 -12.20196 -12.11053 -11.83935 -11.47416 -11.19975 -11.02237 -10.36284 -10.30765 -10.29405 -10.22758 -9.49749 -5.34145 -4.93574 -3.36994 -1.43418 -0.95465 -0.71024 1.18356 1.42147 1.85464 2.44148 2.45238 2.68010 2.75420 3.08337 3.30628 3.39825 3.67597 3.75818 3.87286 4.02901 4.07057 4.16970 4.22398 4.31067 4.34658 4.39734 4.50634 4.65370 4.78101 4.84381 4.91457 5.10325 5.16151 5.24702 5.47196 5.82660 5.91821 8.05934 8.34824 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013372 B = 0.003383 C = 0.003175 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2093.464560 B = 8273.602275 C = 8816.038721 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.166 4.166 2 C -0.196 4.196 3 C 0.127 3.873 4 N -0.980 5.980 5 C 0.156 3.844 6 C -0.186 4.186 7 C 0.471 3.529 8 O -0.725 6.725 9 O -0.751 6.751 10 S 2.698 3.302 11 O -0.966 6.966 12 O -0.945 6.945 13 C -0.670 4.670 14 C 0.057 3.943 15 C -0.119 4.119 16 C 0.406 3.594 17 F -0.057 7.057 18 F -0.227 7.227 19 F -0.247 7.247 20 F -0.207 7.207 21 F -0.111 7.111 22 C -0.129 4.129 23 C 0.045 3.955 24 H 0.121 0.879 25 H 0.113 0.887 26 H 0.109 0.891 27 H 0.097 0.903 28 H 0.117 0.883 29 H 0.083 0.917 30 H 0.090 0.910 31 H 0.085 0.915 32 H 0.070 0.930 33 H 0.226 0.774 34 H 0.212 0.788 35 H 0.197 0.803 36 H 0.205 0.795 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -22.860 0.311 4.333 23.269 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 -0.204 4.204 2 C -0.216 4.216 3 C 0.003 3.997 4 N -0.818 5.818 5 C 0.031 3.969 6 C -0.227 4.227 7 C 0.310 3.690 8 O -0.643 6.643 9 O -0.670 6.670 10 S 2.786 3.214 11 O -0.956 6.956 12 O -0.936 6.936 13 C -0.754 4.754 14 C 0.039 3.961 15 C -0.137 4.137 16 C 0.400 3.600 17 F -0.057 7.057 18 F -0.225 7.225 19 F -0.246 7.246 20 F -0.206 7.206 21 F -0.111 7.111 22 C -0.147 4.147 23 C 0.026 3.974 24 H 0.139 0.861 25 H 0.131 0.869 26 H 0.127 0.873 27 H 0.115 0.885 28 H 0.135 0.865 29 H 0.101 0.899 30 H 0.108 0.892 31 H 0.104 0.896 32 H 0.089 0.911 33 H 0.242 0.758 34 H 0.228 0.772 35 H 0.214 0.786 36 H 0.221 0.779 Dipole moment (debyes) X Y Z Total from point charges -22.358 1.021 4.520 22.833 hybrid contribution -0.397 -1.825 1.055 2.146 sum -22.756 -0.804 5.575 23.443 Atomic orbital electron populations 1.24270 0.95059 1.03856 0.97235 1.23365 0.96856 0.98561 1.02788 1.20902 0.91801 0.97382 0.89598 1.57480 1.22025 1.75354 1.26965 1.20875 0.78322 0.95073 1.02586 1.22613 0.97216 1.00415 1.02462 1.19220 0.88264 0.84812 0.76701 1.90567 1.88127 1.24628 1.60981 1.90599 1.49056 1.69573 1.57820 1.02058 0.73131 0.73600 0.72599 1.93646 1.46014 1.80986 1.74949 1.93587 1.59240 1.57326 1.83404 1.31859 1.05929 1.21571 1.15998 1.21639 0.91667 0.89847 0.92938 1.22283 1.06205 0.92307 0.92907 1.27692 0.84544 0.69073 0.78646 1.99964 1.66990 1.38961 1.99739 1.99932 1.37810 1.96051 1.88684 1.99928 1.96471 1.51153 1.77017 1.99914 1.69238 1.55007 1.96418 1.99949 1.48428 1.66228 1.96454 1.22105 0.90108 0.99656 1.02833 1.21495 1.02185 0.86340 0.87335 0.86125 0.86920 0.87341 0.88490 0.86459 0.89909 0.89163 0.89616 0.91138 0.75780 0.77164 0.78575 0.77873 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 488. 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 -0.17 -1.23 14.32 67.78 0.97 -0.26 16 2 C -0.20 -2.41 9.84 25.64 0.25 -2.16 16 3 C 0.13 2.01 6.12 85.63 0.52 2.54 16 4 N -0.98 -21.37 2.77 -519.87 -1.44 -22.81 16 5 C 0.16 5.04 4.63 86.38 0.40 5.44 16 6 C -0.19 -8.12 6.10 29.85 0.18 -7.94 16 7 C 0.47 29.18 8.06 71.24 0.57 29.75 16 8 O -0.73 -47.63 16.88 19.05 0.32 -47.31 16 9 O -0.75 -53.40 18.00 19.05 0.34 -53.06 16 10 S 2.70 54.45 5.64 -56.49 -0.32 54.13 16 11 O -0.97 -27.62 16.25 -128.00 -2.08 -29.70 16 12 O -0.95 -18.98 15.84 -128.00 -2.03 -21.01 16 13 C -0.67 -8.62 5.97 22.27 0.13 -8.49 16 14 C 0.06 0.43 9.52 22.27 0.21 0.64 16 15 C -0.12 -1.15 8.62 22.27 0.19 -0.95 16 16 C 0.41 6.83 4.82 22.27 0.11 6.94 16 17 F -0.06 -1.90 16.66 44.97 0.75 -1.15 16 18 F -0.23 -6.80 15.31 44.97 0.69 -6.11 16 19 F -0.25 -7.00 15.31 44.97 0.69 -6.31 16 20 F -0.21 -6.31 15.31 44.97 0.69 -5.62 16 21 F -0.11 -2.85 15.32 44.97 0.69 -2.16 16 22 C -0.13 -1.83 8.62 22.27 0.19 -1.64 16 23 C 0.04 0.57 9.52 22.27 0.21 0.79 16 24 H 0.12 0.48 7.84 -2.91 -0.02 0.45 16 25 H 0.11 0.65 8.06 -2.91 -0.02 0.62 16 26 H 0.11 1.55 8.06 -2.91 -0.02 1.53 16 27 H 0.10 1.66 8.11 -2.39 -0.02 1.64 16 28 H 0.12 1.40 6.57 -2.39 -0.02 1.39 16 29 H 0.08 2.69 7.57 -2.39 -0.02 2.67 16 30 H 0.09 2.87 8.07 -2.38 -0.02 2.85 16 31 H 0.09 3.35 8.14 -2.39 -0.02 3.33 16 32 H 0.07 3.04 8.14 -2.38 -0.02 3.02 16 33 H 0.23 0.14 7.62 -2.91 -0.02 0.12 16 34 H 0.21 1.15 7.40 -2.91 -0.02 1.12 16 35 H 0.20 2.58 7.40 -2.91 -0.02 2.56 16 36 H 0.20 2.27 7.62 -2.91 -0.02 2.25 16 Total: -1.00 -94.90 350.03 1.99 -92.92 By element: Atomic # 1 Polarization: 23.82 SS G_CDS: -0.27 Total: 23.55 kcal Atomic # 6 Polarization: 20.70 SS G_CDS: 3.95 Total: 24.65 kcal Atomic # 7 Polarization: -21.37 SS G_CDS: -1.44 Total: -22.81 kcal Atomic # 8 Polarization: -147.64 SS G_CDS: -3.44 Total: -151.09 kcal Atomic # 9 Polarization: -24.87 SS G_CDS: 3.50 Total: -21.36 kcal Atomic # 16 Polarization: 54.45 SS G_CDS: -0.32 Total: 54.13 kcal Total: -94.90 1.99 -92.92 kcal The number of atoms in the molecule is 36 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. REAL300008285827.mol2 37 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 288.366 kcal (2) G-P(sol) polarization free energy of solvation -94.903 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 193.463 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.985 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.918 kcal (6) G-S(sol) free energy of system = (1) + (5) 195.448 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.25 seconds