Wall clock time and date at job start Thu Jan 16 2020 23:59:46 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 * 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 1.21925 * 1 3 3 O 1.21922 * 119.99635 * 2 1 4 4 C 1.50693 * 120.00542 * 180.02562 * 2 1 3 5 5 C 1.53006 * 109.47173 * 270.00274 * 4 2 1 6 6 C 1.52997 * 109.46587 * 295.01280 * 5 4 2 7 7 C 1.53174 * 109.54409 * 293.42732 * 6 5 4 8 8 C 1.53089 * 109.16820 * 183.15580 * 7 6 5 9 9 O 1.42907 * 109.41589 * 57.60905 * 8 7 6 10 10 C 1.42906 * 114.09441 * 298.84944 * 9 8 7 11 11 C 1.53085 * 109.41919 * 61.15656 * 10 9 8 12 12 N 1.46906 * 109.47027 * 29.99832 * 4 2 1 13 13 H 1.00902 * 109.46974 * 305.18897 * 12 4 2 14 14 H 1.00902 * 109.46914 * 185.19222 * 12 4 2 15 15 C 1.46900 * 109.47080 * 65.19141 * 12 4 2 16 16 C 1.50700 * 109.47119 * 180.02562 * 15 12 4 17 17 C 1.38347 * 119.93624 * 270.02213 * 16 15 12 18 18 C 1.38398 * 120.24153 * 180.02562 * 17 16 15 19 19 C 1.37952 * 120.11935 * 359.69259 * 18 17 16 20 20 C 1.39408 * 119.88167 * 0.53670 * 19 18 17 21 Xx 1.57000 * 120.12600 * 179.76699 * 20 19 18 22 21 O 1.41998 * 120.00046 * 179.72268 * 21 20 19 23 22 O 1.42003 * 119.99623 * 359.72249 * 21 20 19 24 23 C 1.37997 * 119.93972 * 89.99949 * 16 15 12 25 24 H 1.08997 * 109.47452 * 149.99966 * 4 2 1 26 25 H 1.08995 * 109.47038 * 55.00564 * 5 4 2 27 26 H 1.08996 * 109.47065 * 175.01382 * 5 4 2 28 27 H 1.09000 * 109.54904 * 53.70268 * 6 5 4 29 28 H 1.09000 * 109.52811 * 303.06460 * 7 6 5 30 29 H 1.09004 * 109.52053 * 63.24922 * 7 6 5 31 30 H 1.09005 * 109.48319 * 297.62920 * 8 7 6 32 31 H 1.08995 * 109.48669 * 177.59746 * 8 7 6 33 32 H 1.08993 * 109.47967 * 301.16588 * 10 9 8 34 33 H 1.09004 * 109.48532 * 181.14423 * 10 9 8 35 34 H 1.09003 * 109.52663 * 182.48508 * 11 10 9 36 35 H 1.08998 * 109.52545 * 62.29343 * 11 10 9 37 36 H 1.08995 * 109.47313 * 59.99758 * 15 12 4 38 37 H 1.09000 * 109.46724 * 299.99659 * 15 12 4 39 38 H 1.07996 * 119.87754 * 359.97438 * 17 16 15 40 39 H 1.07992 * 119.93766 * 179.97438 * 18 17 16 41 40 H 1.08004 * 120.05677 * 180.30293 * 19 18 17 42 41 H 0.96704 * 113.99831 * 180.02562 * 22 21 20 43 42 H 0.96702 * 113.99764 * 180.02562 * 23 21 20 44 43 H 1.08002 * 120.05942 * 0.02562 * 24 16 15 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 -0.0006 5 6 2.2278 -1.7473 1.4418 6 6 3.1573 -0.7431 2.1263 7 6 4.5412 -0.7974 1.4721 8 6 5.4854 0.1525 2.2137 9 8 5.5411 -0.2147 3.5937 10 6 4.2842 -0.1371 4.2693 11 6 3.2919 -1.0986 3.6102 12 7 1.1790 -2.3286 -0.6935 13 1 0.2651 -2.3891 -0.2701 14 1 1.6435 -3.2213 -0.6200 15 6 1.0394 -1.9643 -2.1098 16 6 0.2245 -3.0140 -2.8205 17 6 0.8538 -4.1011 -3.4004 18 6 0.1116 -5.0685 -4.0551 19 6 -1.2615 -4.9566 -4.1273 20 6 -1.9004 -3.8608 -3.5489 21 8 -4.1108 -2.6107 -3.0373 22 8 -4.2263 -4.7164 -4.3031 23 6 -1.1480 -2.8893 -2.8913 24 1 2.9252 -1.1744 -0.5143 25 1 1.2815 -1.7923 1.9807 26 1 2.6937 -2.7327 1.4426 27 1 2.7451 0.2611 2.0279 28 1 4.9305 -1.8141 1.5269 29 1 4.4631 -0.4921 0.4286 30 1 5.1170 1.1745 2.1241 31 1 6.4828 0.0862 1.7793 32 1 3.9001 0.8810 4.2066 33 1 4.4163 -0.4119 5.3158 34 1 2.3202 -1.0087 4.0959 35 1 3.6559 -2.1213 3.7082 36 1 2.0266 -1.8989 -2.5671 37 1 0.5376 -0.9999 -2.1891 38 1 1.9281 -4.1947 -3.3426 39 1 0.6079 -5.9149 -4.5063 40 1 -1.8401 -5.7147 -4.6342 41 1 -5.0724 -2.6143 -3.1401 42 1 -5.1783 -4.5464 -4.3025 43 1 -1.6382 -2.0402 -2.4383 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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) 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018353253.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:59:46 Heat of formation + Delta-G solvation = 30.148007 kcal Electronic energy + Delta-G solvation = -26346.527723 eV Core-core repulsion = 22323.297917 eV Total energy + Delta-G solvation = -4023.229806 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.173 amu Computer time = 0.94 seconds Orbital eigenvalues (eV) -42.90205 -41.16273 -40.15056 -38.54209 -36.31076 -34.61292 -34.13599 -33.21167 -32.72056 -32.58476 -32.10593 -31.14153 -28.13696 -26.72744 -24.58697 -24.55556 -23.97854 -23.08065 -21.64822 -20.85582 -19.82013 -18.99650 -18.12475 -18.03776 -17.41001 -17.00843 -16.90803 -16.49859 -16.36629 -15.85745 -15.72732 -15.69831 -15.44111 -15.20377 -15.03802 -14.95098 -14.80192 -14.43788 -14.41786 -14.19657 -13.85702 -13.46766 -13.31224 -13.22115 -13.00388 -12.31037 -12.03056 -11.50669 -11.43105 -11.34342 -11.24574 -11.23494 -11.19912 -10.47800 -10.03789 -9.94747 -9.75850 -9.53043 -6.36706 -3.25318 -1.27751 -1.01317 0.37911 1.36990 1.81886 2.23411 2.37430 2.56367 2.67555 2.77831 2.85657 2.97315 2.98102 2.99855 3.16267 3.36999 3.48545 3.51545 3.64901 3.68122 3.80753 3.83166 3.90485 3.99713 4.02895 4.06428 4.12931 4.18393 4.28204 4.30025 4.38424 4.40387 4.42706 4.61641 4.74173 4.77166 4.87376 4.89263 5.00166 5.07086 5.38110 6.28401 6.37749 6.56651 8.22636 8.45896 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.666 6.666 2 C 0.492 3.508 3 O -0.631 6.631 4 C -0.060 4.060 5 C -0.116 4.116 6 C -0.089 4.089 7 C -0.149 4.149 8 C 0.059 3.941 9 O -0.384 6.384 10 C 0.059 3.941 11 C -0.149 4.149 12 N -0.485 5.485 13 H 0.430 0.570 14 H 0.409 0.591 15 C 0.049 3.951 16 C -0.109 4.109 17 C -0.090 4.090 18 C -0.075 4.075 19 C -0.084 4.084 20 C 0.303 3.697 21 O -0.634 6.634 22 O -0.654 6.654 23 C -0.085 4.085 24 H 0.133 0.867 25 H 0.085 0.915 26 H 0.074 0.926 27 H 0.100 0.900 28 H 0.067 0.933 29 H 0.076 0.924 30 H 0.057 0.943 31 H 0.094 0.906 32 H 0.054 0.946 33 H 0.095 0.905 34 H 0.075 0.925 35 H 0.070 0.930 36 H 0.144 0.856 37 H 0.153 0.847 38 H 0.162 0.838 39 H 0.173 0.827 40 H 0.177 0.823 41 H 0.344 0.656 42 H 0.341 0.659 43 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.156 -13.006 -3.739 15.308 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 -0.581 6.581 2 C 0.321 3.679 3 O -0.540 6.540 4 C -0.165 4.165 5 C -0.154 4.154 6 C -0.108 4.108 7 C -0.186 4.186 8 C -0.018 4.018 9 O -0.303 6.303 10 C -0.018 4.018 11 C -0.187 4.187 12 N 0.023 4.977 13 H 0.265 0.735 14 H 0.239 0.761 15 C -0.073 4.073 16 C -0.110 4.110 17 C -0.108 4.108 18 C -0.092 4.092 19 C -0.102 4.102 20 C 0.290 3.710 21 O -0.463 6.463 22 O -0.483 6.483 23 C -0.103 4.103 24 H 0.151 0.849 25 H 0.103 0.897 26 H 0.093 0.907 27 H 0.119 0.881 28 H 0.086 0.914 29 H 0.094 0.906 30 H 0.075 0.925 31 H 0.112 0.888 32 H 0.072 0.928 33 H 0.113 0.887 34 H 0.094 0.906 35 H 0.089 0.911 36 H 0.162 0.838 37 H 0.171 0.829 38 H 0.179 0.821 39 H 0.190 0.810 40 H 0.194 0.806 41 H 0.180 0.820 42 H 0.177 0.823 43 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 8.692 -12.466 -3.688 15.638 hybrid contribution -2.559 -0.438 -0.224 2.606 sum 6.132 -12.905 -3.912 14.814 Atomic orbital electron populations 1.90890 1.16147 1.88656 1.62436 1.17919 0.86558 0.84797 0.78618 1.90902 1.73206 1.30511 1.59396 1.25705 0.99887 0.94712 0.96235 1.21810 1.02203 0.99736 0.91610 1.21175 0.94538 1.00845 0.94226 1.22264 0.95227 1.00756 1.00379 1.22568 1.00087 0.97538 0.81581 1.87940 1.30591 1.89085 1.22655 1.22577 0.84079 0.98641 0.96467 1.22234 1.00578 1.00644 0.95258 1.44130 1.20885 1.17539 1.15133 0.73510 0.76067 1.22453 1.05407 1.01259 0.78207 1.19448 0.89442 0.97584 1.04543 1.21692 1.02198 0.91990 0.94890 1.21356 0.88580 1.00546 0.98735 1.21928 0.92811 0.97492 0.97937 1.28615 0.47203 0.94868 1.00310 1.93455 1.24576 1.47379 1.80901 1.93453 1.24393 1.48788 1.81691 1.21640 0.90260 1.00729 0.97648 0.84909 0.89672 0.90718 0.88136 0.91392 0.90571 0.92504 0.88802 0.92756 0.88685 0.90588 0.91106 0.83798 0.82875 0.82095 0.80958 0.80574 0.82004 0.82325 0.79993 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 -0.67 -5.81 16.47 -20.23 -0.33 -6.14 16 2 C 0.49 2.58 5.44 36.00 0.20 2.78 16 3 O -0.63 -7.01 16.92 -20.23 -0.34 -7.35 16 4 C -0.06 0.29 2.25 -68.86 -0.15 0.13 16 5 C -0.12 0.53 4.35 -26.73 -0.12 0.42 16 6 C -0.09 0.06 2.14 -90.43 -0.19 -0.13 16 7 C -0.15 0.23 5.13 -26.60 -0.14 0.10 16 8 C 0.06 0.04 6.84 37.20 0.25 0.29 16 9 O -0.38 -0.95 10.77 -35.23 -0.38 -1.33 16 10 C 0.06 0.04 6.84 37.20 0.25 0.30 16 11 C -0.15 0.14 5.42 -26.59 -0.14 0.00 16 12 N -0.49 5.41 1.50 -109.22 -0.16 5.25 16 13 H 0.43 -4.46 7.98 -39.29 -0.31 -4.77 16 14 H 0.41 -6.74 8.59 -39.29 -0.34 -7.08 16 15 C 0.05 -0.51 5.21 -4.98 -0.03 -0.54 16 16 C -0.11 1.10 5.35 -104.67 -0.56 0.54 16 17 C -0.09 1.07 9.70 -39.48 -0.38 0.68 16 18 C -0.07 0.76 10.03 -39.63 -0.40 0.36 16 19 C -0.08 0.51 9.75 -39.25 -0.38 0.13 16 20 C 0.30 -0.82 9.80 -38.73 -0.38 -1.20 16 21 O -0.63 -3.86 17.25 -57.73 -1.00 -4.85 16 22 O -0.65 -3.64 17.25 -57.73 -1.00 -4.63 16 23 C -0.08 0.47 9.40 -39.25 -0.37 0.10 16 24 H 0.13 -0.84 6.43 -51.93 -0.33 -1.17 16 25 H 0.08 -0.31 8.14 -51.93 -0.42 -0.74 16 26 H 0.07 -0.62 8.12 -51.93 -0.42 -1.04 16 27 H 0.10 0.37 6.45 -51.93 -0.34 0.03 16 28 H 0.07 -0.20 8.14 -51.93 -0.42 -0.63 16 29 H 0.08 -0.16 6.68 -51.93 -0.35 -0.50 16 30 H 0.06 0.10 8.14 -51.93 -0.42 -0.32 16 31 H 0.09 -0.06 8.14 -51.93 -0.42 -0.49 16 32 H 0.05 0.07 8.14 -51.93 -0.42 -0.35 16 33 H 0.10 -0.04 8.14 -51.93 -0.42 -0.47 16 34 H 0.08 -0.09 8.14 -51.93 -0.42 -0.51 16 35 H 0.07 -0.13 8.14 -51.93 -0.42 -0.55 16 36 H 0.14 -1.92 8.05 -51.93 -0.42 -2.34 16 37 H 0.15 -0.94 6.69 -51.93 -0.35 -1.29 16 38 H 0.16 -2.47 8.06 -52.49 -0.42 -2.89 16 39 H 0.17 -2.16 8.06 -52.49 -0.42 -2.58 16 40 H 0.18 -0.96 7.77 -52.48 -0.41 -1.37 16 41 H 0.34 1.26 8.90 45.56 0.41 1.67 16 42 H 0.34 1.14 8.90 45.56 0.41 1.54 16 43 H 0.18 -0.65 7.77 -52.49 -0.41 -1.06 16 LS Contribution 351.41 15.07 5.30 5.30 Total: 0.00 -29.19 351.41 -7.54 -36.73 By element: Atomic # 1 Polarization: -19.83 SS G_CDS: -7.09 Total: -26.92 kcal Atomic # 6 Polarization: 6.50 SS G_CDS: -2.54 Total: 3.96 kcal Atomic # 7 Polarization: 5.41 SS G_CDS: -0.16 Total: 5.25 kcal Atomic # 8 Polarization: -21.27 SS G_CDS: -3.05 Total: -24.32 kcal Total LS contribution 5.30 Total: 5.30 kcal Total: -29.19 -7.54 -36.73 kcal The number of atoms in the molecule is 43 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. REAL300018353253.mol2 44 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 66.874 kcal (2) G-P(sol) polarization free energy of solvation -29.187 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 37.687 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.539 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.726 kcal (6) G-S(sol) free energy of system = (1) + (5) 30.148 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.94 seconds