Wall clock time and date at job start Mon Jan 13 2020 21:35:28 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 1.21920 * 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 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 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 21:35:28 Heat of formation + Delta-G solvation = 240.816031 kcal Electronic energy + Delta-G solvation = -32608.524963 eV Core-core repulsion = 26966.070207 eV Total energy + Delta-G solvation = -5642.454757 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 36.48 seconds Orbital eigenvalues (eV) -43.08953 -42.96028 -42.85543 -42.77953 -42.51582 -40.45108 -39.30688 -37.02017 -35.99327 -35.54467 -32.84708 -32.35772 -32.03304 -31.72488 -25.45986 -25.06473 -23.89824 -23.58609 -19.87448 -19.76674 -18.89526 -17.58976 -17.30962 -16.57258 -15.78974 -15.56998 -15.39794 -15.12882 -14.73741 -14.64594 -14.38178 -13.88680 -13.84563 -13.47832 -13.29421 -13.28503 -13.21193 -13.01639 -12.88194 -12.85316 -12.75891 -12.68066 -12.50494 -12.30522 -12.28159 -12.22967 -11.91960 -11.81763 -11.62842 -11.28160 -11.25519 -11.05711 -10.91894 -10.63623 -10.61565 -10.47933 -10.32532 -10.11306 -9.96503 -9.47852 -7.68272 -7.51361 -7.01478 -4.02060 -3.52498 -2.58523 -0.49630 0.07928 0.44782 2.20534 3.16376 3.29669 3.53153 3.72130 3.87304 4.13683 4.56924 4.59738 4.63436 4.79900 4.93251 4.96239 5.00665 5.07226 5.15554 5.30759 5.48103 5.80571 5.84038 5.92879 6.09217 6.25529 6.32717 6.39833 6.51658 6.87407 7.33690 10.45701 10.83098 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 -0.688 6.688 2 C 0.493 3.507 3 O -0.650 6.650 4 C 0.071 3.929 5 N -1.064 6.064 6 S 2.687 3.313 7 O -0.962 6.962 8 O -0.882 6.882 9 C -0.672 4.672 10 C 0.049 3.951 11 C -0.132 4.132 12 C 0.417 3.583 13 F -0.138 7.138 14 F -0.173 7.173 15 F -0.166 7.166 16 F -0.176 7.176 17 F -0.159 7.159 18 C -0.136 4.136 19 C 0.033 3.967 20 C -0.149 4.149 21 C -0.139 4.139 22 C -0.112 4.112 23 H 0.412 0.588 24 H 0.200 0.800 25 H 0.194 0.806 26 H 0.191 0.809 27 H 0.192 0.808 28 H 0.051 0.949 29 H 0.109 0.891 30 H 0.074 0.926 31 H 0.065 0.935 32 H 0.096 0.904 33 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.337 -8.861 3.569 12.045 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 0.324 3.676 3 O -0.562 6.562 4 C -0.020 4.020 5 N -0.825 5.825 6 S 2.767 3.233 7 O -0.952 6.952 8 O -0.871 6.871 9 C -0.750 4.750 10 C 0.031 3.969 11 C -0.150 4.150 12 C 0.411 3.589 13 F -0.138 7.138 14 F -0.171 7.171 15 F -0.165 7.165 16 F -0.174 7.174 17 F -0.158 7.158 18 C -0.154 4.154 19 C 0.015 3.985 20 C -0.188 4.188 21 C -0.177 4.177 22 C -0.151 4.151 23 H 0.247 0.753 24 H 0.217 0.783 25 H 0.211 0.789 26 H 0.208 0.792 27 H 0.209 0.791 28 H 0.070 0.930 29 H 0.127 0.873 30 H 0.093 0.907 31 H 0.084 0.916 32 H 0.114 0.886 33 H 0.085 0.915 Dipole moment (debyes) X Y Z Total from point charges 7.382 -7.655 3.917 11.333 hybrid contribution -0.320 -2.310 0.980 2.529 sum 7.061 -9.965 4.896 13.158 Atomic orbital electron populations 1.90669 1.16939 1.89330 1.63514 1.18037 0.86238 0.85401 0.77923 1.90722 1.73500 1.32783 1.59213 1.23321 0.80088 1.01628 0.97010 1.54781 1.13435 1.83359 1.30952 1.02828 0.73576 0.73969 0.72956 1.93578 1.28630 1.86540 1.86436 1.93820 1.69595 1.39315 1.84371 1.32572 1.03940 1.17933 1.20560 1.21529 0.93650 0.94102 0.87628 1.22135 1.04931 0.90465 0.97487 1.27280 0.88662 0.71084 0.71890 2.00000 1.92759 1.74984 1.46064 1.99920 1.99698 1.75305 1.42185 1.99922 1.97600 1.46759 1.72188 1.99921 1.69433 1.74568 1.73510 1.99922 1.80358 1.93628 1.41850 1.22026 0.92201 1.03421 0.97722 1.21265 1.00347 0.87467 0.89468 1.23499 1.02793 0.95892 0.96576 1.22863 1.00741 0.96547 0.97535 1.22853 1.02652 0.94446 0.95169 0.75342 0.78337 0.78934 0.79220 0.79140 0.93005 0.87262 0.90734 0.91585 0.88583 0.91496 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 931. 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 -21.09 17.06 -20.23 -0.35 -21.43 16 2 C 0.49 13.57 6.43 36.00 0.23 13.80 16 3 O -0.65 -20.33 15.21 -27.60 -0.42 -20.75 16 4 C 0.07 1.36 1.28 -132.16 -0.17 1.19 16 5 N -1.06 -16.99 5.38 0.26 0.00 -16.99 16 6 S 2.69 42.32 5.72 -107.50 -0.61 41.71 16 7 O -0.96 -14.95 17.28 -57.17 -0.99 -15.94 16 8 O -0.88 -18.84 13.75 -66.69 -0.92 -19.76 16 9 C -0.67 -7.71 4.38 -39.58 -0.17 -7.89 16 10 C 0.05 0.56 7.24 -39.58 -0.29 0.28 16 11 C -0.13 -1.40 8.62 -39.58 -0.34 -1.74 16 12 C 0.42 4.83 4.82 -39.58 -0.19 4.64 16 13 F -0.14 -2.74 16.66 2.25 0.04 -2.70 16 14 F -0.17 -2.83 15.31 2.25 0.03 -2.79 16 15 F -0.17 -2.81 15.32 2.25 0.03 -2.77 16 16 F -0.18 -2.88 15.32 2.25 0.03 -2.85 16 17 F -0.16 -2.70 15.31 2.25 0.03 -2.67 16 18 C -0.14 -1.19 8.62 -39.58 -0.34 -1.53 16 19 C 0.03 0.27 9.52 -39.58 -0.38 -0.11 16 20 C -0.15 -2.37 6.77 -25.92 -0.18 -2.54 16 21 C -0.14 -1.85 7.99 -25.93 -0.21 -2.06 16 22 C -0.11 -1.83 7.34 -25.92 -0.19 -2.02 16 23 H 0.41 5.24 8.76 -34.47 -0.30 4.93 16 24 H 0.20 2.45 7.62 -52.49 -0.40 2.05 16 25 H 0.19 1.79 7.40 -52.49 -0.39 1.40 16 26 H 0.19 1.29 7.40 -52.48 -0.39 0.90 16 27 H 0.19 0.99 7.61 -52.49 -0.40 0.59 16 28 H 0.05 0.67 4.11 -51.93 -0.21 0.46 16 29 H 0.11 1.94 7.44 -51.93 -0.39 1.56 16 30 H 0.07 0.82 8.14 -51.93 -0.42 0.39 16 31 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 32 H 0.10 1.71 8.09 -51.93 -0.42 1.29 16 33 H 0.07 0.94 8.09 -51.93 -0.42 0.52 16 LS Contribution 308.14 15.07 4.64 4.64 Total: -1.00 -40.92 308.14 -4.85 -45.76 By element: Atomic # 1 Polarization: 18.65 SS G_CDS: -4.16 Total: 14.49 kcal Atomic # 6 Polarization: 4.26 SS G_CDS: -2.22 Total: 2.04 kcal Atomic # 7 Polarization: -16.99 SS G_CDS: 0.00 Total: -16.99 kcal Atomic # 8 Polarization: -75.21 SS G_CDS: -2.67 Total: -77.88 kcal Atomic # 9 Polarization: -13.95 SS G_CDS: 0.18 Total: -13.78 kcal Atomic # 16 Polarization: 42.32 SS G_CDS: -0.61 Total: 41.71 kcal Total LS contribution 4.64 Total: 4.64 kcal Total: -40.92 -4.85 -45.76 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 286.581 kcal (2) G-P(sol) polarization free energy of solvation -40.915 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 245.666 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.850 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.765 kcal (6) G-S(sol) free energy of system = (1) + (5) 240.816 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.48 seconds