Wall clock time and date at job start Fri Jan 17 2020 01:23:51 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= 0 * 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 1.22544 * 1 3 3 O 1.22554 * 119.99285 * 2 1 4 4 C 1.41490 * 120.00406 * 179.97438 * 2 1 3 5 5 C 1.35598 * 124.97638 * 0.02562 * 4 2 1 6 6 C 1.39645 * 115.33982 * 180.02562 * 5 4 2 7 7 C 1.37644 * 113.49157 * 359.97438 * 6 5 4 8 8 C 1.40817 * 113.01816 * 179.78865 * 7 6 5 9 9 C 1.32260 * 115.85419 * 0.44755 * 8 7 6 10 10 C 1.50704 * 124.75405 * 179.83202 * 9 8 7 11 11 N 1.46905 * 109.46854 * 89.72130 * 10 9 8 12 12 H 1.00904 * 109.47047 * 60.00252 * 11 10 9 13 13 H 1.00897 * 109.47196 * 300.00041 * 11 10 9 14 14 C 1.46902 * 109.47071 * 179.97438 * 11 10 9 15 15 C 1.50696 * 109.47055 * 179.97438 * 14 11 10 16 16 C 1.38372 * 119.87624 * 90.00103 * 15 14 11 17 17 C 1.37974 * 120.12217 * 179.97438 * 16 15 14 18 18 C 1.39386 * 119.87591 * 0.02562 * 17 16 15 19 Xx 1.57007 * 120.11998 * 179.97438 * 18 17 16 20 19 O 1.41999 * 120.00120 * 0.02562 * 19 18 17 21 20 O 1.42000 * 119.99657 * 179.97438 * 19 18 17 22 21 C 1.39393 * 119.76082 * 0.25305 * 18 17 16 23 22 C 1.37971 * 119.86936 * 359.51307 * 22 18 17 24 23 S 1.75299 * 110.49392 * 359.56774 * 9 8 7 25 24 S 1.75317 * 124.97598 * 179.97438 * 4 2 1 26 25 H 1.07999 * 122.33143 * 0.02562 * 5 4 2 27 26 H 1.08002 * 122.07603 * 180.25856 * 8 7 6 28 27 H 1.08997 * 109.47263 * 329.72835 * 10 9 8 29 28 H 1.08995 * 109.47258 * 209.72156 * 10 9 8 30 29 H 1.09000 * 109.46885 * 60.00194 * 14 11 10 31 30 H 1.08999 * 109.46920 * 300.00556 * 14 11 10 32 31 H 1.08005 * 119.93680 * 359.97438 * 16 15 14 33 32 H 1.08002 * 120.06104 * 179.97438 * 17 16 15 34 33 H 0.96692 * 114.00189 * 180.02562 * 20 19 18 35 34 H 0.96708 * 113.99780 * 179.97438 * 21 19 18 36 35 H 1.07997 * 120.06280 * 179.74775 * 22 18 17 37 36 H 1.08011 * 119.93633 * 180.23315 * 23 22 18 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 1.2254 0.0000 0.0000 3 8 1.8381 1.0614 0.0000 4 6 1.9330 -1.2253 0.0005 5 6 1.3595 -2.4540 0.0006 6 6 2.2504 -3.5294 0.0018 7 6 3.5725 -3.1465 0.0021 8 6 4.4619 -4.2383 0.0080 9 6 3.9034 -5.4372 0.0030 10 6 4.6630 -6.7388 0.0042 11 7 4.9089 -7.1609 1.3896 12 1 4.0275 -7.2855 1.8647 13 1 5.4506 -6.4549 1.8652 14 6 5.6488 -8.4300 1.3908 15 6 5.9016 -8.8627 2.8120 16 6 4.9807 -9.6650 3.4624 17 6 5.2073 -10.0646 4.7634 18 6 6.3661 -9.6582 5.4228 19 8 5.6864 -10.9328 7.5732 20 8 7.8111 -9.6939 7.5725 21 6 7.2876 -8.8452 4.7648 22 6 7.0531 -8.4556 3.4622 23 16 2.1558 -5.3002 0.0023 24 16 3.6796 -1.3772 0.0000 25 1 0.2883 -2.5915 -0.0002 26 1 5.5336 -4.1050 0.0132 27 1 5.6152 -6.6043 -0.5090 28 1 4.0779 -7.5014 -0.5096 29 1 6.6010 -8.2959 0.8775 30 1 5.0633 -9.1924 0.8771 31 1 4.0829 -9.9790 2.9506 32 1 4.4876 -10.6905 5.2702 33 1 5.9347 -11.1577 8.4802 34 1 7.8849 -10.0206 8.4798 35 1 8.1851 -8.5241 5.2724 36 1 7.7683 -7.8288 2.9500 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018650573.mol2 37 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 01:23:51 Heat of formation + Delta-G solvation = 111.565179 kcal Electronic energy + Delta-G solvation = -23788.541029 eV Core-core repulsion = 19807.546816 eV Total energy + Delta-G solvation = -3980.994213 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 336.055 amu Computer time = 0.85 seconds Orbital eigenvalues (eV) -41.83853 -40.43009 -40.06427 -39.07711 -35.77918 -35.09252 -33.39146 -33.12265 -32.89351 -32.59404 -30.60181 -27.81200 -26.55205 -25.01083 -24.39932 -23.54989 -22.84587 -21.78817 -20.06819 -19.36939 -18.94905 -18.19396 -17.33433 -17.29938 -16.85341 -16.75250 -16.19500 -16.17914 -16.12109 -16.06088 -15.67462 -15.30513 -15.24865 -14.98130 -14.79759 -14.53340 -14.43164 -13.95828 -13.55440 -13.35598 -13.17832 -12.95795 -12.56173 -12.15141 -12.05756 -11.65396 -11.39786 -11.29778 -10.85420 -10.73563 -10.66944 -10.54233 -10.41635 -10.31321 -10.24973 -9.51972 -8.68107 -6.69646 -2.81811 -1.00888 -0.86220 -0.36956 0.03116 0.57995 0.63738 0.75108 1.17143 1.20912 1.52377 1.97718 2.71594 2.74321 2.99779 3.12598 3.20351 3.35200 3.38578 3.59500 3.65867 3.76772 3.95135 4.08020 4.16525 4.25100 4.38801 4.41000 4.44537 4.58472 4.61527 4.67013 4.69289 4.76421 4.79722 4.83327 4.91644 5.08205 5.12788 5.21404 6.25602 6.43533 7.63673 7.92990 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.723 6.723 2 C 0.517 3.483 3 O -0.726 6.726 4 C -0.266 4.266 5 C -0.066 4.066 6 C -0.200 4.200 7 C -0.180 4.180 8 C -0.045 4.045 9 C -0.205 4.205 10 C 0.099 3.901 11 N -0.511 5.511 12 H 0.439 0.561 13 H 0.444 0.556 14 C 0.058 3.942 15 C -0.107 4.107 16 C -0.016 4.016 17 C -0.127 4.127 18 C 0.323 3.677 19 O -0.754 6.754 20 O -0.753 6.753 21 C -0.126 4.126 22 C -0.014 4.014 23 S 0.204 5.796 24 S 0.196 5.804 25 H 0.123 0.877 26 H 0.200 0.800 27 H 0.198 0.802 28 H 0.179 0.821 29 H 0.194 0.806 30 H 0.189 0.811 31 H 0.229 0.771 32 H 0.163 0.837 33 H 0.333 0.667 34 H 0.333 0.667 35 H 0.164 0.836 36 H 0.232 0.768 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.018 -38.568 -6.576 44.413 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 -0.643 6.643 2 C 0.357 3.643 3 O -0.646 6.646 4 C -0.387 4.387 5 C -0.100 4.100 6 C -0.326 4.326 7 C -0.307 4.307 8 C -0.080 4.080 9 C -0.326 4.326 10 C -0.024 4.024 11 N -0.004 5.004 12 H 0.273 0.727 13 H 0.279 0.721 14 C -0.063 4.063 15 C -0.108 4.108 16 C -0.033 4.033 17 C -0.144 4.144 18 C 0.318 3.682 19 O -0.586 6.586 20 O -0.584 6.584 21 C -0.144 4.144 22 C -0.031 4.031 23 S 0.468 5.532 24 S 0.462 5.538 25 H 0.141 0.859 26 H 0.217 0.783 27 H 0.215 0.785 28 H 0.196 0.804 29 H 0.212 0.788 30 H 0.207 0.793 31 H 0.245 0.755 32 H 0.180 0.820 33 H 0.168 0.832 34 H 0.168 0.832 35 H 0.181 0.819 36 H 0.248 0.752 Dipole moment (debyes) X Y Z Total from point charges 20.629 -37.876 -8.320 43.924 hybrid contribution -0.748 0.797 3.842 3.994 sum 19.881 -37.079 -4.478 42.310 Atomic orbital electron populations 1.90767 1.19008 1.91493 1.63000 1.15484 0.86027 0.86480 0.76300 1.90781 1.73987 1.36743 1.63046 1.25096 1.00188 1.00509 1.12934 1.20052 1.00489 0.89673 0.99779 1.22886 0.95190 1.01191 1.13289 1.24061 0.96552 0.98567 1.11515 1.19796 1.01870 0.87116 0.99217 1.24356 0.96016 0.98738 1.13491 1.22275 1.07310 0.91491 0.81357 1.44410 1.21307 1.17662 1.17012 0.72693 0.72065 1.22852 1.06149 0.85928 0.91327 1.20493 0.94022 0.98754 0.97510 1.22025 1.01950 0.93587 0.85785 1.22197 0.95194 1.02485 0.94545 1.29235 0.98436 1.00449 0.40064 1.93343 1.53385 1.79906 1.31929 1.93344 1.55260 1.77899 1.31943 1.22220 1.01253 0.96340 0.94553 1.22039 0.98601 0.96805 0.85648 1.83904 1.03359 0.91308 1.74664 1.83952 1.00403 0.97873 1.71596 0.85922 0.78284 0.78450 0.80382 0.78840 0.79349 0.75483 0.81978 0.83232 0.83209 0.81899 0.75193 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.72 -41.63 17.54 16.94 0.30 -41.34 16 2 C 0.52 26.22 7.84 68.62 0.54 26.76 16 3 O -0.73 -41.29 17.70 16.90 0.30 -40.99 16 4 C -0.27 -8.48 6.18 22.46 0.14 -8.34 16 5 C -0.07 -1.38 9.83 22.00 0.22 -1.16 16 6 C -0.20 -0.53 6.91 22.47 0.16 -0.38 16 7 C -0.18 0.42 6.96 22.76 0.16 0.58 16 8 C -0.05 1.10 10.01 21.85 0.22 1.32 16 9 C -0.20 7.25 5.89 24.64 0.15 7.40 16 10 C 0.10 -5.70 5.83 85.56 0.50 -5.20 16 11 N -0.51 32.95 1.74 -521.98 -0.91 32.04 16 12 H 0.44 -28.50 8.66 -89.69 -0.78 -29.28 16 13 H 0.44 -29.52 8.66 -89.70 -0.78 -30.30 16 14 C 0.06 -3.82 5.49 85.56 0.47 -3.35 16 15 C -0.11 5.63 5.36 -19.80 -0.11 5.52 16 16 C -0.02 0.72 9.68 22.24 0.22 0.94 16 17 C -0.13 3.31 9.75 22.48 0.22 3.53 16 18 C 0.32 -4.96 9.80 22.82 0.22 -4.73 16 19 O -0.75 -9.97 17.25 -127.47 -2.20 -12.17 16 20 O -0.75 -9.87 17.25 -127.47 -2.20 -12.07 16 21 C -0.13 3.33 9.75 22.48 0.22 3.55 16 22 C -0.01 0.62 9.68 22.24 0.22 0.84 16 23 S 0.20 -3.85 23.32 -56.49 -1.32 -5.16 16 24 S 0.20 3.05 22.99 -56.49 -1.30 1.75 16 25 H 0.12 2.98 7.93 -2.91 -0.02 2.96 16 26 H 0.20 -6.73 8.06 -2.91 -0.02 -6.76 16 27 H 0.20 -12.62 8.14 -2.39 -0.02 -12.64 16 28 H 0.18 -10.95 8.14 -2.39 -0.02 -10.97 16 29 H 0.19 -13.85 8.08 -2.39 -0.02 -13.87 16 30 H 0.19 -13.32 8.08 -2.39 -0.02 -13.34 16 31 H 0.23 -12.26 8.06 -2.91 -0.02 -12.28 16 32 H 0.16 -3.26 7.77 -2.91 -0.02 -3.28 16 33 H 0.33 3.87 8.90 -74.06 -0.66 3.21 16 34 H 0.33 3.84 8.90 -74.05 -0.66 3.18 16 35 H 0.16 -3.33 7.77 -2.91 -0.02 -3.36 16 36 H 0.23 -12.63 8.06 -2.90 -0.02 -12.65 16 Total: 0.00 -183.16 351.97 -6.88 -190.04 By element: Atomic # 1 Polarization: -136.29 SS G_CDS: -3.09 Total: -139.38 kcal Atomic # 6 Polarization: 23.74 SS G_CDS: 3.53 Total: 27.27 kcal Atomic # 7 Polarization: 32.95 SS G_CDS: -0.91 Total: 32.04 kcal Atomic # 8 Polarization: -102.76 SS G_CDS: -3.80 Total: -106.56 kcal Atomic # 16 Polarization: -0.79 SS G_CDS: -2.62 Total: -3.41 kcal Total: -183.16 -6.88 -190.04 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. REAL300018650573.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 301.606 kcal (2) G-P(sol) polarization free energy of solvation -183.156 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 118.450 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.885 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -190.041 kcal (6) G-S(sol) free energy of system = (1) + (5) 111.565 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.86 seconds