Wall clock time and date at job start Mon Jan 13 2020 19:43:10 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 1.52994 * 1 3 3 C 1.52999 * 109.47268 * 2 1 4 4 C 1.53005 * 109.46971 * 180.02562 * 3 2 1 5 5 H 1.09002 * 109.47314 * 305.00491 * 4 3 2 6 6 C 1.52997 * 109.46906 * 185.00234 * 4 3 2 7 7 C 1.50697 * 109.47556 * 66.15775 * 6 4 3 8 8 O 1.21919 * 119.99556 * 6.16804 * 7 6 4 9 9 O 1.21915 * 120.00316 * 186.17581 * 7 6 4 10 10 N 1.46504 * 109.47186 * 64.99778 * 4 3 2 11 11 S 1.65602 * 120.00095 * 215.95067 * 10 4 3 12 12 O 1.42099 * 106.39853 * 177.46282 * 11 10 4 13 13 O 1.42098 * 106.40173 * 310.38048 * 11 10 4 14 14 C 1.76195 * 107.21526 * 63.92323 * 11 10 4 15 15 C 1.38239 * 119.99999 * 270.26759 * 14 11 10 16 16 C 1.38236 * 119.99770 * 180.02562 * 15 14 11 17 17 C 1.38236 * 120.00213 * 359.97438 * 16 15 14 18 Xx 1.80994 * 119.99763 * 179.97438 * 17 16 15 19 18 F 7.61282 * 108.23833 * 154.08391 * 2 1 3 20 19 F 1.60997 * 90.00244 * 134.99940 * 18 17 16 21 20 F 1.61002 * 90.00226 * 314.99927 * 18 17 16 22 21 F 1.61002 * 90.00094 * 225.00120 * 18 17 16 23 22 F 1.61002 * 90.00376 * 44.99939 * 18 17 16 24 23 C 1.38230 * 120.00030 * 359.95696 * 17 16 15 25 24 C 1.38235 * 120.00061 * 89.99943 * 14 11 10 26 25 H 1.08998 * 109.47753 * 180.02562 * 1 2 3 27 26 H 1.09004 * 109.46758 * 300.00077 * 1 2 3 28 27 H 1.09004 * 109.47703 * 59.99419 * 1 2 3 29 28 H 1.09002 * 109.47191 * 120.00635 * 2 1 3 30 29 H 1.09004 * 109.46758 * 239.99923 * 2 1 3 31 30 H 1.08997 * 109.47127 * 300.00186 * 3 2 1 32 31 H 1.08996 * 109.47223 * 60.00868 * 3 2 1 33 32 H 1.09009 * 109.46947 * 186.15625 * 6 4 3 34 33 H 1.08997 * 109.46858 * 306.15077 * 6 4 3 35 34 H 0.97002 * 119.99420 * 35.95677 * 10 4 3 36 35 H 1.07997 * 119.99661 * 359.97438 * 15 14 11 37 36 H 1.08005 * 119.99572 * 179.97438 * 16 15 14 38 37 H 1.08000 * 119.99835 * 180.02562 * 24 17 16 39 38 H 1.07999 * 120.00430 * 0.20561 * 25 14 11 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 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 3.5700 1.4424 -0.0006 5 1 3.9337 0.8527 0.8409 6 6 4.0801 2.8793 0.1251 7 6 3.7067 3.4284 1.4779 8 8 3.1903 2.7015 2.3094 9 8 3.9208 4.5995 1.7408 10 7 4.0578 0.8588 -1.2527 11 16 5.4284 -0.0708 -1.2544 12 8 5.5998 -0.5303 -2.5880 13 8 6.4176 0.6718 -0.5550 14 6 5.0923 -1.4970 -0.2759 15 6 5.3470 -1.4789 1.0827 16 6 5.0838 -2.5980 1.8502 17 6 4.5655 -3.7352 1.2592 18 9 3.9125 -6.5033 3.1601 19 9 2.7982 -5.3695 1.5310 20 9 5.6450 -5.0320 2.9974 21 9 4.9090 -6.1303 1.1437 22 9 3.5342 -4.2712 3.3847 23 6 4.3095 -3.7529 -0.0990 24 6 4.5688 -2.6323 -0.8659 25 1 -0.3634 -1.0276 0.0005 26 1 -0.3633 0.5139 0.8900 27 1 -0.3635 0.5139 -0.8899 28 1 1.8933 -0.5139 0.8899 29 1 1.8932 -0.5139 -0.8900 30 1 1.6766 1.9563 -0.8899 31 1 1.6768 1.9563 0.8900 32 1 5.1645 2.8909 0.0151 33 1 3.6293 3.4943 -0.6537 34 1 3.5780 1.0169 -2.0808 35 1 5.7523 -0.5906 1.5442 36 1 5.2832 -2.5840 2.9116 37 1 3.9042 -4.6411 -0.5606 38 1 4.3689 -2.6462 -1.9271 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300008138630.mol2 39 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 19:43:10 Heat of formation + Delta-G solvation = 185.848721 kcal Electronic energy + Delta-G solvation = -34758.529873 eV Core-core repulsion = 28930.842457 eV Total energy + Delta-G solvation = -5827.687416 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 17.86 seconds Orbital eigenvalues (eV) -43.18584 -43.05822 -42.93847 -42.86425 -42.62685 -40.54066 -38.17670 -37.50642 -36.19317 -36.18008 -33.30994 -32.52934 -32.31843 -32.22501 -29.72416 -26.50461 -24.16602 -23.84130 -22.11212 -20.91777 -20.14613 -18.76422 -17.96276 -17.48213 -16.90044 -16.10415 -15.95539 -15.61373 -15.11156 -14.85224 -14.74516 -14.51894 -14.21387 -13.96344 -13.89446 -13.58281 -13.47769 -13.39060 -13.31700 -13.14191 -12.96907 -12.94901 -12.88447 -12.82400 -12.64858 -12.60958 -12.47087 -12.44096 -12.38314 -12.35641 -12.24250 -11.77602 -11.65365 -11.49728 -11.33425 -11.19220 -10.83517 -10.70703 -10.70431 -10.45751 -10.34557 -10.19087 -10.15405 -9.42737 -7.72787 -7.59982 -7.15965 -4.11406 -3.61551 -2.72950 -0.70582 -0.09828 -0.00328 2.00107 2.70417 3.12750 3.32559 3.35536 3.51201 3.91979 4.31815 4.41640 4.43532 4.70126 4.77037 4.86880 5.01037 5.17536 5.25656 5.27927 5.32569 5.43415 5.58468 5.77590 5.87217 5.98054 6.04562 6.23776 6.30476 6.43467 6.66334 6.75181 6.85474 6.90271 7.07976 10.46041 10.82051 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.011235 B = 0.003788 C = 0.003502 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2491.629133 B = 7390.855048 C = 7994.493699 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C -0.123 4.123 3 C -0.124 4.124 4 C 0.171 3.829 5 H 0.087 0.913 6 C -0.204 4.204 7 C 0.496 3.504 8 O -0.695 6.695 9 O -0.698 6.698 10 N -1.102 6.102 11 S 2.692 3.308 12 O -0.952 6.952 13 O -0.929 6.929 14 C -0.673 4.673 15 C 0.042 3.958 16 C -0.127 4.127 17 C 0.421 3.579 18 F -0.131 7.131 19 F -0.170 7.170 20 F -0.170 7.170 21 F -0.178 7.178 22 F -0.155 7.155 23 C -0.133 4.133 24 C 0.037 3.963 25 H 0.048 0.952 26 H 0.057 0.943 27 H 0.051 0.949 28 H 0.059 0.941 29 H 0.052 0.948 30 H 0.059 0.941 31 H 0.105 0.895 32 H 0.074 0.926 33 H 0.065 0.935 34 H 0.419 0.581 35 H 0.198 0.802 36 H 0.195 0.805 37 H 0.193 0.807 38 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.713 -13.338 -10.838 17.201 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 -0.209 4.209 2 C -0.161 4.161 3 C -0.163 4.163 4 C 0.066 3.934 5 H 0.105 0.895 6 C -0.245 4.245 7 C 0.331 3.669 8 O -0.612 6.612 9 O -0.614 6.614 10 N -0.865 5.865 11 S 2.774 3.226 12 O -0.942 6.942 13 O -0.919 6.919 14 C -0.753 4.753 15 C 0.024 3.976 16 C -0.145 4.145 17 C 0.415 3.585 18 F -0.131 7.131 19 F -0.168 7.168 20 F -0.169 7.169 21 F -0.177 7.177 22 F -0.153 7.153 23 C -0.151 4.151 24 C 0.018 3.982 25 H 0.067 0.933 26 H 0.076 0.924 27 H 0.071 0.929 28 H 0.077 0.923 29 H 0.071 0.929 30 H 0.078 0.922 31 H 0.123 0.877 32 H 0.093 0.907 33 H 0.084 0.916 34 H 0.254 0.746 35 H 0.215 0.785 36 H 0.212 0.788 37 H 0.210 0.790 38 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges 1.490 -13.060 -10.696 16.947 hybrid contribution -0.828 -1.814 0.583 2.078 sum 0.663 -14.874 -10.113 17.999 Atomic orbital electron populations 1.21752 0.96055 1.00996 1.02051 1.21546 0.95921 0.97619 1.01005 1.21978 0.93495 0.96502 1.04301 1.20790 0.95453 0.95567 0.81598 0.89488 1.23184 1.01884 0.94409 1.05040 1.18088 0.78138 0.85706 0.84930 1.90601 1.54418 1.64483 1.51723 1.90655 1.65341 1.22614 1.82757 1.55733 1.48282 1.64442 1.18009 1.02476 0.73853 0.72967 0.73272 1.93613 1.85136 1.81750 1.33686 1.93688 1.55594 1.67729 1.74852 1.32167 1.12350 1.21456 1.09363 1.21474 0.90711 0.95246 0.90145 1.22132 0.99604 0.86311 1.06460 1.27198 1.00053 0.55049 0.76224 1.99999 1.30752 1.83204 1.99159 1.99920 1.33626 1.87157 1.96121 1.99922 1.19984 1.99141 1.97808 1.99921 1.47610 1.89538 1.80589 1.99923 1.57573 1.65807 1.91992 1.22028 1.02936 1.02542 0.87564 1.21232 0.90340 0.86111 1.00484 0.93326 0.92361 0.92942 0.92256 0.92884 0.92237 0.87657 0.90713 0.91641 0.74558 0.78496 0.78759 0.79049 0.79028 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 330. 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 -0.15 -1.70 9.91 37.15 0.37 -1.33 16 2 C -0.12 -1.46 5.82 -26.73 -0.16 -1.62 16 3 C -0.12 -1.88 4.62 -26.73 -0.12 -2.01 16 4 C 0.17 2.71 1.89 -67.93 -0.13 2.58 16 5 H 0.09 1.38 6.79 -51.93 -0.35 1.02 16 6 C -0.20 -4.35 5.56 -27.89 -0.16 -4.51 16 7 C 0.50 14.51 7.61 36.00 0.27 14.79 16 8 O -0.70 -21.12 15.21 -20.23 -0.31 -21.43 16 9 O -0.70 -23.65 18.00 -20.22 -0.36 -24.01 16 10 N -1.10 -12.16 4.92 -4.89 -0.02 -12.18 16 11 S 2.69 28.32 5.64 -107.50 -0.61 27.71 16 12 O -0.95 -10.61 17.28 -57.17 -0.99 -11.60 16 13 O -0.93 -13.23 16.62 -57.17 -0.95 -14.18 16 14 C -0.67 -5.38 5.77 -39.58 -0.23 -5.61 16 15 C 0.04 0.35 8.83 -39.58 -0.35 0.00 16 16 C -0.13 -1.09 8.62 -39.58 -0.34 -1.43 16 17 C 0.42 4.21 4.82 -39.58 -0.19 4.02 16 18 F -0.13 -2.49 16.67 2.25 0.04 -2.46 16 19 F -0.17 -2.63 15.31 2.25 0.03 -2.59 16 20 F -0.17 -2.69 15.32 2.25 0.03 -2.66 16 21 F -0.18 -2.72 15.32 2.25 0.03 -2.68 16 22 F -0.15 -2.51 15.30 2.25 0.03 -2.48 16 23 C -0.13 -0.92 8.62 -39.58 -0.34 -1.26 16 24 C 0.04 0.21 9.52 -39.58 -0.38 -0.17 16 25 H 0.05 0.48 8.14 -51.93 -0.42 0.06 16 26 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 27 H 0.05 0.54 8.14 -51.93 -0.42 0.11 16 28 H 0.06 0.73 8.14 -51.93 -0.42 0.31 16 29 H 0.05 0.48 7.75 -51.93 -0.40 0.07 16 30 H 0.06 0.80 8.14 -51.93 -0.42 0.38 16 31 H 0.11 2.08 6.20 -51.93 -0.32 1.76 16 32 H 0.07 1.58 7.68 -51.92 -0.40 1.18 16 33 H 0.06 1.31 8.14 -51.93 -0.42 0.89 16 34 H 0.42 3.51 8.85 -34.48 -0.31 3.20 16 35 H 0.20 1.50 7.62 -52.49 -0.40 1.10 16 36 H 0.20 1.49 7.40 -52.48 -0.39 1.11 16 37 H 0.19 1.01 7.40 -52.49 -0.39 0.62 16 38 H 0.19 0.51 7.62 -52.49 -0.40 0.11 16 LS Contribution 353.36 15.07 5.33 5.33 Total: -1.00 -42.17 353.36 -5.38 -47.56 By element: Atomic # 1 Polarization: 18.11 SS G_CDS: -5.89 Total: 12.22 kcal Atomic # 6 Polarization: 5.20 SS G_CDS: -1.75 Total: 3.45 kcal Atomic # 7 Polarization: -12.16 SS G_CDS: -0.02 Total: -12.18 kcal Atomic # 8 Polarization: -68.61 SS G_CDS: -2.61 Total: -71.22 kcal Atomic # 9 Polarization: -13.04 SS G_CDS: 0.18 Total: -12.86 kcal Atomic # 16 Polarization: 28.32 SS G_CDS: -0.61 Total: 27.71 kcal Total LS contribution 5.33 Total: 5.33 kcal Total: -42.17 -5.38 -47.56 kcal The number of atoms in the molecule is 38 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. REAL300008138630.mol2 39 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 233.405 kcal (2) G-P(sol) polarization free energy of solvation -42.173 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 191.232 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.383 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.556 kcal (6) G-S(sol) free energy of system = (1) + (5) 185.849 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.86 seconds