Wall clock time and date at job start Fri Jan 17 2020 00:10:39 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 1.22430 * 1 3 3 O 1.22432 * 120.00233 * 2 1 4 4 C 1.46541 * 119.99616 * 179.97438 * 2 1 3 5 5 C 1.33948 * 124.67609 * 0.02562 * 4 2 1 6 6 C 1.40303 * 115.54402 * 179.97438 * 5 4 2 7 7 C 1.41621 * 128.71549 * 180.02562 * 6 5 4 8 8 C 1.37498 * 120.31260 * 180.02562 * 7 6 5 9 9 N 1.39949 * 119.80252 * 180.27152 * 8 7 6 10 10 C 1.46504 * 120.00256 * 179.72827 * 9 8 7 11 11 C 1.50693 * 109.47237 * 180.02562 * 10 9 8 12 12 C 1.37955 * 120.06238 * 254.68158 * 11 10 9 13 13 C 1.38395 * 120.12362 * 179.72263 * 12 11 10 14 14 C 1.38354 * 120.24151 * 0.55349 * 13 12 11 15 15 C 1.37997 * 120.12184 * 359.72426 * 14 13 12 16 16 C 1.39369 * 119.87500 * 0.02562 * 15 14 13 17 Xx 1.57000 * 120.11662 * 180.02562 * 16 15 14 18 17 O 1.42008 * 119.99816 * 226.60519 * 17 16 15 19 18 O 1.42002 * 120.00618 * 46.60172 * 17 16 15 20 19 C 1.39549 * 120.39679 * 0.02562 * 8 7 6 21 20 C 1.37301 * 120.14108 * 359.97438 * 20 8 7 22 21 C 1.39886 * 120.44719 * 0.02562 * 21 20 8 23 22 S 1.75475 * 124.67063 * 179.97438 * 4 2 1 24 23 H 1.08002 * 122.22615 * 359.97438 * 5 4 2 25 24 H 1.07997 * 119.84258 * 0.02562 * 7 6 5 26 25 H 0.97000 * 120.00162 * 359.73490 * 9 8 7 27 26 H 1.09004 * 109.46659 * 300.00495 * 10 9 8 28 27 H 1.08995 * 109.47073 * 60.00112 * 10 9 8 29 28 H 1.07997 * 119.93717 * 359.97438 * 12 11 10 30 29 H 1.07996 * 119.87648 * 180.27814 * 13 12 11 31 30 H 1.07992 * 119.93291 * 179.74882 * 14 13 12 32 31 H 1.07995 * 120.06071 * 179.97438 * 15 14 13 33 32 H 0.96696 * 113.99723 * 5.56394 * 18 17 16 34 33 H 0.96699 * 113.99530 * 0.02562 * 19 17 16 35 34 H 1.07996 * 119.93129 * 179.97438 * 20 8 7 36 35 H 1.07997 * 119.77812 * 180.02562 * 21 20 8 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 1.2243 0.0000 0.0000 3 8 1.8365 1.0603 0.0000 4 6 1.9569 -1.2691 0.0006 5 6 1.3839 -2.4799 0.0006 6 6 2.2693 -3.5682 0.0006 7 6 1.9711 -4.9527 0.0002 8 6 2.9853 -5.8811 0.0008 9 7 2.6785 -7.2465 -0.0054 10 6 3.7557 -8.2394 -0.0107 11 6 3.1621 -9.6245 -0.0175 12 6 3.1803 -10.3897 1.1302 13 6 2.6304 -11.6598 1.1270 14 6 2.0700 -12.1735 -0.0289 15 6 2.0516 -11.4190 -1.1842 16 6 2.5993 -10.1375 -1.1852 17 8 3.7550 -8.5938 -2.9150 18 8 1.3901 -9.1729 -3.2633 19 6 4.3189 -5.4699 0.0025 20 6 4.6279 -4.1322 0.0029 21 6 3.6124 -3.1701 0.0023 22 16 3.7058 -1.4121 0.0000 23 1 0.3117 -2.6096 0.0006 24 1 0.9421 -5.2808 -0.0006 25 1 1.7525 -7.5355 -0.0062 26 1 4.3705 -8.1035 -0.9005 27 1 4.3716 -8.1120 0.8794 28 1 3.6208 -9.9954 2.0340 29 1 2.6428 -12.2536 2.0290 30 1 1.6460 -13.1667 -0.0269 31 1 1.6143 -11.8212 -2.0861 32 1 4.5353 -8.7894 -2.3785 33 1 0.6444 -9.6694 -2.8993 34 1 5.1095 -6.2056 0.0034 35 1 5.6619 -3.8205 0.0037 There are 56 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 56 No. of singly occupied orbitals= 1 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) 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. 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 REAL300018435725.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:10:39 Heat of formation + Delta-G solvation = 91.100298 kcal Electronic energy + Delta-G solvation = -24027.671706 eV Core-core repulsion = 20125.831182 eV Total energy + Delta-G solvation = -3901.840524 eV No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.075 amu Computer time = 3.37 seconds Orbital eigenvalues (eV) -40.28232 -39.60018 -37.69797 -36.72555 -34.27084 -32.63000 -32.47356 -31.45437 -31.07270 -30.73495 -30.21635 -28.59881 -26.29336 -23.99230 -23.13956 -22.76999 -21.72837 -20.50967 -18.97243 -17.92819 -17.12642 -16.63621 -16.22828 -16.02768 -15.43367 -15.16960 -14.84968 -14.51123 -14.07767 -13.97235 -13.77246 -13.70642 -13.57810 -13.41559 -13.30997 -13.15503 -13.01286 -12.93388 -12.57688 -11.92639 -11.72478 -11.37504 -11.30585 -10.54952 -10.11599 -9.65157 -9.54864 -9.36769 -9.29628 -8.94977 -8.43517 -8.11329 -8.00398 -7.95794 -7.91032 -6.88216 -5.43009 -1.23364 0.50807 0.64813 0.74848 1.15058 1.68863 2.30806 2.39230 2.70382 3.21409 3.55328 3.91744 4.15483 4.42324 4.45102 4.57895 4.64337 4.71525 4.81453 4.95490 5.00189 5.04499 5.14232 5.22712 5.31316 5.53616 5.56468 5.67833 5.73164 5.79504 5.80051 5.92063 5.96115 6.04276 6.10713 6.29957 6.56579 6.62898 6.68818 7.00311 7.88179 8.16098 9.97084 10.36994 Molecular weight = 315.07amu Principal moments of inertia in cm(-1) A = 0.022493 B = 0.002926 C = 0.002864 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1244.512214 B = 9567.081169 C = 9775.506175 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.661 6.661 2 C 0.543 3.457 3 O -0.671 6.671 4 C -0.190 4.190 5 C -0.105 4.105 6 C -0.031 4.031 7 C -0.102 4.102 8 C 0.223 3.777 9 N -0.630 5.630 10 C 0.148 3.852 11 C -0.131 4.131 12 C -0.075 4.075 13 C -0.138 4.138 14 C -0.082 4.082 15 C -0.132 4.132 16 C 0.173 3.827 17 O -0.661 6.661 18 O -0.662 6.662 19 C -0.171 4.171 20 C -0.016 4.016 21 C -0.206 4.206 22 S 0.250 5.750 23 H 0.155 0.845 24 H 0.138 0.862 25 H 0.412 0.588 26 H 0.112 0.888 27 H 0.091 0.909 28 H 0.145 0.855 29 H 0.138 0.862 30 H 0.143 0.857 31 H 0.149 0.851 32 H 0.283 0.717 33 H 0.289 0.711 34 H 0.138 0.862 35 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.999 -24.284 10.550 27.964 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 -0.576 6.576 2 C 0.375 3.625 3 O -0.586 6.586 4 C -0.309 4.309 5 C -0.131 4.131 6 C -0.040 4.040 7 C -0.124 4.124 8 C 0.112 3.888 9 N -0.269 5.269 10 C 0.025 3.975 11 C -0.132 4.132 12 C -0.093 4.093 13 C -0.156 4.156 14 C -0.101 4.101 15 C -0.151 4.151 16 C 0.150 3.850 17 O -0.474 6.474 18 O -0.472 6.472 19 C -0.196 4.196 20 C -0.038 4.038 21 C -0.325 4.325 22 S 0.509 5.491 23 H 0.172 0.828 24 H 0.156 0.844 25 H 0.248 0.752 26 H 0.129 0.871 27 H 0.108 0.892 28 H 0.162 0.838 29 H 0.156 0.844 30 H 0.161 0.839 31 H 0.166 0.834 32 H 0.114 0.886 33 H 0.118 0.882 34 H 0.156 0.844 35 H 0.155 0.845 Dipole moment (debyes) X Y Z Total from point charges 10.006 -22.367 9.494 26.278 hybrid contribution -1.492 -1.783 -0.055 2.326 sum 8.513 -24.150 9.439 27.291 Atomic orbital electron populations 1.90836 1.16052 1.89269 1.61457 1.15898 0.85905 0.83207 0.77515 1.90834 1.73632 1.32477 1.61691 1.27749 0.96177 1.04131 1.02879 1.20462 1.01561 0.89599 1.01464 1.18196 0.92028 0.93392 1.00406 1.20850 0.98924 0.90573 1.02054 1.17743 0.93978 0.83188 0.93883 1.45433 1.10123 1.02746 1.68581 1.20906 0.89765 0.82771 1.04067 1.19994 1.04265 0.98083 0.90826 1.21140 0.98567 0.93882 0.95751 1.21354 0.99286 0.95942 0.99039 1.21314 0.98183 0.99692 0.90888 1.21553 1.01438 0.92119 0.99960 1.30908 0.92776 0.85241 0.76051 1.94375 1.27457 1.80778 1.44820 1.94277 1.31003 1.72766 1.49152 1.20620 0.94178 0.96095 1.08657 1.20385 0.98000 0.90767 0.94619 1.23496 0.97041 1.00268 1.11673 1.84185 1.05515 0.93873 1.65479 0.82775 0.84373 0.75182 0.87125 0.89165 0.83786 0.84433 0.83920 0.83361 0.88595 0.88243 0.84410 0.84501 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 62. 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 -0.66 -22.04 17.62 -20.65 -0.36 -22.40 16 2 C 0.54 16.61 8.02 34.08 0.27 16.88 16 3 O -0.67 -22.16 17.78 -20.66 -0.37 -22.53 16 4 C -0.19 -4.51 6.31 -37.74 -0.24 -4.75 16 5 C -0.11 -2.13 9.79 -40.31 -0.39 -2.53 16 6 C -0.03 -0.52 5.86 -107.14 -0.63 -1.15 16 7 C -0.10 -1.37 9.91 -38.56 -0.38 -1.75 16 8 C 0.22 2.61 6.63 -83.93 -0.56 2.05 16 9 N -0.63 -6.27 5.73 -59.93 -0.34 -6.61 16 10 C 0.15 1.23 4.72 -5.19 -0.02 1.20 16 11 C -0.13 -1.09 5.25 -104.29 -0.55 -1.64 16 12 C -0.07 -0.40 9.66 -39.63 -0.38 -0.78 16 13 C -0.14 -0.65 10.04 -39.48 -0.40 -1.04 16 14 C -0.08 -0.46 10.03 -39.63 -0.40 -0.86 16 15 C -0.13 -1.19 9.87 -39.25 -0.39 -1.58 16 16 C 0.17 2.06 8.94 -38.72 -0.35 1.72 16 17 O -0.66 -14.80 16.78 -57.73 -0.97 -15.77 16 18 O -0.66 -15.57 17.89 -57.73 -1.03 -16.60 16 19 C -0.17 -1.83 9.29 -39.43 -0.37 -2.20 16 20 C -0.02 -0.19 10.05 -39.31 -0.40 -0.58 16 21 C -0.21 -3.21 6.49 -38.27 -0.25 -3.46 16 22 S 0.25 4.56 23.02 -107.50 -2.47 2.09 16 23 H 0.15 3.09 7.96 -52.49 -0.42 2.68 16 24 H 0.14 1.60 8.06 -52.49 -0.42 1.18 16 25 H 0.41 3.94 8.47 -40.82 -0.35 3.59 16 26 H 0.11 1.15 4.72 -51.93 -0.25 0.91 16 27 H 0.09 0.44 7.74 -51.93 -0.40 0.04 16 28 H 0.14 0.39 8.00 -52.49 -0.42 -0.03 16 29 H 0.14 0.30 8.06 -52.49 -0.42 -0.13 16 30 H 0.14 0.42 8.06 -52.49 -0.42 0.00 16 31 H 0.15 1.30 8.06 -52.49 -0.42 0.87 16 32 H 0.28 4.90 6.79 45.56 0.31 5.21 16 33 H 0.29 5.32 8.83 45.56 0.40 5.72 16 34 H 0.14 1.06 6.71 -52.49 -0.35 0.71 16 35 H 0.14 1.21 8.06 -52.49 -0.42 0.79 16 LS Contribution 329.19 15.07 4.96 4.96 Total: -1.00 -46.19 329.19 -9.59 -55.78 By element: Atomic # 1 Polarization: 25.13 SS G_CDS: -3.59 Total: 21.54 kcal Atomic # 6 Polarization: 4.96 SS G_CDS: -5.42 Total: -0.46 kcal Atomic # 7 Polarization: -6.27 SS G_CDS: -0.34 Total: -6.61 kcal Atomic # 8 Polarization: -74.57 SS G_CDS: -2.73 Total: -77.30 kcal Atomic # 16 Polarization: 4.56 SS G_CDS: -2.47 Total: 2.09 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -46.19 -9.59 -55.78 kcal The number of atoms in the molecule is 35 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. REAL300018435725.mol2 36 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 146.884 kcal (2) G-P(sol) polarization free energy of solvation -46.190 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 100.694 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.594 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.784 kcal (6) G-S(sol) free energy of system = (1) + (5) 91.100 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.37 seconds