Wall clock time and date at job start Mon Jan 13 2020 21:35:14 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 O 2 2 C 1.21920 * 1 3 3 O 1.21914 * 120.00480 * 2 1 4 4 C 1.50698 * 119.99408 * 179.71949 * 2 1 3 5 5 N 1.46500 * 112.85018 * 198.90102 * 4 2 1 6 6 S 1.65609 * 119.99924 * 59.29793 * 5 4 2 7 7 O 1.42094 * 106.39967 * 179.10597 * 6 5 4 8 8 O 1.42095 * 106.39782 * 312.02783 * 6 5 4 9 9 C 1.76197 * 107.21483 * 65.56586 * 6 5 4 10 10 C 1.38234 * 120.00106 * 270.27275 * 9 6 5 11 11 C 1.38235 * 120.00343 * 180.02562 * 10 9 6 12 12 C 1.38235 * 119.99783 * 359.97438 * 11 10 9 13 Xx 1.80996 * 120.00141 * 179.97438 * 12 11 10 14 13 F 9.28655 * 88.39150 * 128.46914 * 2 1 3 15 14 F 1.60997 * 90.00190 * 134.99544 * 13 12 11 16 15 F 1.60997 * 89.99810 * 314.99544 * 13 12 11 17 16 F 1.60998 * 90.00167 * 224.99492 * 13 12 11 18 17 F 1.61000 * 90.00032 * 44.99780 * 13 12 11 19 18 C 1.38237 * 119.99964 * 359.94985 * 12 11 10 20 19 C 1.38235 * 120.00025 * 359.86254 * 19 12 11 21 20 C 1.53781 * 113.62116 * 330.21228 * 4 2 1 22 21 C 1.53773 * 87.08450 * 139.97728 * 21 4 2 23 22 C 1.53775 * 87.08300 * 334.56972 * 22 21 4 24 23 H 0.97000 * 120.00608 * 239.29676 * 5 4 2 25 24 H 1.07996 * 119.99974 * 359.97438 * 10 9 6 26 25 H 1.07992 * 120.00493 * 179.97438 * 11 10 9 27 26 H 1.08004 * 120.00171 * 180.02562 * 19 12 11 28 27 H 1.07997 * 119.99968 * 179.97438 * 20 19 12 29 28 H 1.09002 * 113.61178 * 254.53168 * 21 4 2 30 29 H 1.09003 * 113.61078 * 25.42292 * 21 4 2 31 30 H 1.09004 * 113.61113 * 89.11934 * 22 21 4 32 31 H 1.08995 * 113.61742 * 220.01526 * 22 21 4 33 32 H 1.09000 * 113.61633 * 270.88129 * 23 22 21 34 33 H 1.09003 * 113.61915 * 139.98137 * 23 22 21 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3051 0.0064 5 7 3.3631 -1.1572 0.4430 6 16 3.6988 -0.5482 1.9460 7 8 5.1140 -0.5508 2.0731 8 8 2.9076 0.6233 2.0900 9 6 3.0911 -1.7072 3.1259 10 6 1.7942 -1.6028 3.5926 11 6 1.3176 -2.5118 4.5187 12 6 2.1378 -3.5254 4.9776 13 9 0.9585 -5.7748 7.2680 14 9 2.1613 -5.9202 5.3416 15 9 0.8668 -3.5101 7.0397 16 9 2.8798 -4.5740 7.0314 17 9 0.1483 -4.8564 5.3499 18 6 3.4343 -3.6307 4.5097 19 6 3.9096 -2.7241 3.5807 20 6 1.2215 -2.4467 0.7119 21 6 1.7277 -3.3680 -0.4104 22 6 1.8176 -2.1123 -1.2934 23 1 4.0873 -1.4159 -0.1482 24 1 1.1535 -0.8107 3.2344 25 1 0.3045 -2.4300 4.8836 26 1 4.0751 -4.4229 4.8679 27 1 4.9227 -2.8061 3.2155 28 1 1.6247 -2.6929 1.6943 29 1 0.1390 -2.3192 0.7175 30 1 2.6953 -3.8231 -0.1986 31 1 0.9851 -4.0893 -0.7514 32 1 0.8981 -1.8934 -1.8363 33 1 2.7020 -2.0886 -1.9302 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=WATER REAL300007653634.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 21:35:14 Heat of formation + Delta-G solvation = 226.718987 kcal Electronic energy + Delta-G solvation = -32609.136257 eV Core-core repulsion = 26966.070207 eV Total energy + Delta-G solvation = -5643.066050 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 14.05 seconds Orbital eigenvalues (eV) -44.02089 -41.67588 -41.17804 -40.72095 -40.23732 -40.10001 -40.04652 -40.00700 -39.23255 -38.59578 -37.79506 -35.47698 -32.73950 -32.47676 -28.77082 -27.92265 -24.24739 -24.20688 -23.41035 -22.31680 -21.45841 -20.22192 -19.78706 -19.13054 -18.71137 -18.52781 -17.85227 -17.13459 -16.66413 -16.42024 -16.21362 -15.83848 -15.13915 -15.03044 -14.72927 -14.19943 -14.07501 -13.97582 -13.88088 -13.54298 -13.49248 -13.28838 -13.20094 -12.88415 -12.79257 -12.56899 -12.34659 -12.15506 -12.10967 -11.41499 -11.05895 -11.00392 -10.72449 -10.66480 -10.50520 -10.34070 -10.06176 -10.00091 -9.80006 -9.68409 -9.28890 -8.67102 -8.55937 -5.50402 -2.82254 -1.96871 -1.08995 -0.80593 -0.29147 -0.23030 0.35105 0.61204 1.38096 1.63940 1.79302 1.86890 2.14978 2.59605 2.76868 3.20834 3.29306 3.31322 3.46693 3.62773 3.70071 4.10626 4.15930 4.18490 4.24473 4.29459 4.47191 4.49668 4.54527 4.59910 4.71883 4.79261 4.85987 5.17706 5.41286 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.016141 B = 0.004381 C = 0.004087 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1734.332868 B = 6389.896736 C = 6849.885085 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.287 6.287 2 C 0.536 3.464 3 O -0.254 6.254 4 C 0.224 3.776 5 N -0.910 5.910 6 S 2.701 3.299 7 O -0.892 6.892 8 O -0.905 6.905 9 C -0.724 4.724 10 C 0.032 3.968 11 C -0.169 4.169 12 C 0.478 3.522 13 F -0.274 7.274 14 F -0.586 7.586 15 F -0.598 7.598 16 F -0.602 7.602 17 F -0.562 7.562 18 C -0.178 4.178 19 C 0.055 3.945 20 C -0.143 4.143 21 C -0.094 4.094 22 C -0.079 4.079 23 H 0.487 0.513 24 H 0.218 0.782 25 H 0.134 0.866 26 H 0.132 0.868 27 H 0.227 0.773 28 H 0.113 0.887 29 H 0.189 0.811 30 H 0.153 0.847 31 H 0.196 0.804 32 H 0.190 0.810 33 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.049 24.944 -55.146 61.198 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 -0.175 6.175 2 C 0.338 3.662 3 O -0.143 6.143 4 C 0.106 3.894 5 N -0.675 5.675 6 S 2.788 3.212 7 O -0.881 6.881 8 O -0.895 6.895 9 C -0.807 4.807 10 C 0.014 3.986 11 C -0.188 4.188 12 C 0.467 3.533 13 F -0.274 7.274 14 F -0.584 7.584 15 F -0.596 7.596 16 F -0.597 7.597 17 F -0.560 7.560 18 C -0.197 4.197 19 C 0.037 3.963 20 C -0.181 4.181 21 C -0.132 4.132 22 C -0.118 4.118 23 H 0.339 0.661 24 H 0.234 0.766 25 H 0.152 0.848 26 H 0.149 0.851 27 H 0.243 0.757 28 H 0.131 0.869 29 H 0.206 0.794 30 H 0.171 0.829 31 H 0.212 0.788 32 H 0.208 0.792 33 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges 9.106 26.440 -54.776 61.501 hybrid contribution -0.738 -1.900 2.880 3.529 sum 8.367 24.539 -51.896 58.012 Atomic orbital electron populations 1.91429 1.08167 1.55372 1.62556 1.22364 0.87848 0.81537 0.74474 1.91502 1.60960 0.97045 1.64839 1.30513 0.84303 0.61523 1.13110 1.57804 1.13893 1.59651 1.36120 1.02816 0.74132 0.72391 0.71901 1.93767 1.26250 1.84805 1.83302 1.93810 1.71161 1.40780 1.83707 1.30992 1.04240 1.19833 1.25619 1.21174 0.94226 0.93480 0.89717 1.21681 1.03286 0.93516 1.00274 1.25736 0.88877 0.70574 0.68081 1.99918 1.99921 1.77889 1.49628 1.99899 1.99742 1.91222 1.67513 1.99893 1.86366 1.78284 1.95054 1.99887 1.81877 1.98329 1.79642 1.99870 1.83081 1.93398 1.79625 1.21924 0.93203 1.04162 1.00371 1.21291 1.00756 0.86142 0.88106 1.26723 1.07902 0.77985 1.05537 1.24374 1.09630 0.88904 0.90252 1.25493 1.14590 0.81010 0.90680 0.66139 0.76588 0.84834 0.85060 0.75677 0.86911 0.79394 0.82878 0.78794 0.79225 0.79284 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 328. 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 -0.29 1.55 17.06 19.05 0.33 1.88 16 2 C 0.54 -4.96 6.43 71.24 0.46 -4.50 16 3 O -0.25 0.81 15.21 26.13 0.40 1.21 16 4 C 0.22 -3.91 1.28 3.38 0.00 -3.91 16 5 N -0.91 15.17 5.38 -153.08 -0.82 14.34 16 6 S 2.70 0.26 5.72 -56.49 -0.32 -0.06 16 7 O -0.89 -3.90 17.28 -128.00 -2.21 -6.12 16 8 O -0.90 -4.65 13.75 -118.90 -1.64 -6.28 16 9 C -0.72 -10.71 4.38 22.27 0.10 -10.61 16 10 C 0.03 0.74 7.24 22.27 0.16 0.90 16 11 C -0.17 -8.35 8.62 22.27 0.19 -8.16 16 12 C 0.48 32.53 4.82 22.27 0.11 32.64 16 13 F -0.27 -31.59 16.66 44.97 0.75 -30.84 16 14 F -0.59 -60.15 15.31 44.97 0.69 -59.46 16 15 F -0.60 -63.77 15.32 44.97 0.69 -63.08 16 16 F -0.60 -64.66 15.32 44.97 0.69 -63.98 16 17 F -0.56 -56.90 15.31 44.97 0.69 -56.21 16 18 C -0.18 -9.03 8.62 22.27 0.19 -8.84 16 19 C 0.06 1.30 9.52 22.27 0.21 1.51 16 20 C -0.14 1.77 6.77 31.12 0.21 1.98 16 21 C -0.09 2.15 7.99 31.12 0.25 2.39 16 22 C -0.08 2.33 7.34 31.12 0.23 2.56 16 23 H 0.49 -13.62 8.76 -96.74 -0.85 -14.47 16 24 H 0.22 2.01 7.62 -2.91 -0.02 1.99 16 25 H 0.13 7.73 7.40 -2.91 -0.02 7.71 16 26 H 0.13 7.88 7.40 -2.91 -0.02 7.86 16 27 H 0.23 2.22 7.61 -2.91 -0.02 2.20 16 28 H 0.11 -0.27 4.11 -2.39 -0.01 -0.28 16 29 H 0.19 -2.78 7.44 -2.39 -0.02 -2.80 16 30 H 0.15 -3.78 8.14 -2.39 -0.02 -3.80 16 31 H 0.20 -4.83 8.14 -2.39 -0.02 -4.85 16 32 H 0.19 -6.31 8.09 -2.39 -0.02 -6.33 16 33 H 0.19 -7.11 8.09 -2.39 -0.02 -7.13 16 Total: -1.00 -282.83 308.14 0.31 -282.53 By element: Atomic # 1 Polarization: -18.86 SS G_CDS: -1.04 Total: -19.90 kcal Atomic # 6 Polarization: 3.86 SS G_CDS: 2.11 Total: 5.98 kcal Atomic # 7 Polarization: 15.17 SS G_CDS: -0.82 Total: 14.34 kcal Atomic # 8 Polarization: -6.19 SS G_CDS: -3.12 Total: -9.31 kcal Atomic # 9 Polarization: -277.07 SS G_CDS: 3.50 Total: -273.57 kcal Atomic # 16 Polarization: 0.26 SS G_CDS: -0.32 Total: -0.06 kcal Total: -282.83 0.31 -282.53 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. REAL300007653634.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 509.246 kcal (2) G-P(sol) polarization free energy of solvation -282.832 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 226.414 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.305 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -282.527 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.719 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.05 seconds