Wall clock time and date at job start Mon Jan 13 2020 20:14:15 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 * 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 1.21557 * 1 3 3 C 1.47795 * 119.99943 * 2 1 4 4 C 1.39299 * 120.09497 * 138.98675 * 3 2 1 5 5 C 1.39151 * 119.74414 * 179.72392 * 4 3 2 6 Xx 1.56992 * 120.03171 * 180.02562 * 5 4 3 7 6 O 1.42001 * 119.99872 * 359.97438 * 6 5 4 8 7 O 1.42000 * 119.99836 * 180.02562 * 6 5 4 9 8 C 1.39549 * 119.93332 * 359.97438 * 5 4 3 10 9 C 1.38004 * 120.19693 * 0.02562 * 9 5 4 11 10 C 1.38282 * 120.25715 * 359.95119 * 10 9 5 12 11 Cl 1.73596 * 119.97117 * 180.02562 * 11 10 9 13 12 N 1.34776 * 120.00039 * 179.97438 * 2 1 3 14 13 C 1.47425 * 125.64695 * 184.66212 * 13 2 1 15 14 C 1.54907 * 104.83244 * 204.09365 * 14 13 2 16 15 C 1.55155 * 101.58357 * 322.99330 * 15 14 13 17 16 C 1.47022 * 125.64799 * 4.36012 * 13 2 1 18 17 H 1.08993 * 109.88271 * 59.55589 * 17 13 2 19 18 C 1.50701 * 109.87955 * 298.39026 * 17 13 2 20 19 N 1.32105 * 126.53632 * 314.68670 * 19 17 13 21 20 N 1.28933 * 107.64406 * 179.87196 * 20 19 17 22 21 N 1.28792 * 108.89467 * 0.40059 * 21 20 19 23 22 N 1.28943 * 108.88730 * 359.74497 * 22 21 20 24 23 H 1.07999 * 120.12482 * 359.70581 * 4 3 2 25 24 H 0.96707 * 113.99692 * 180.02562 * 7 6 5 26 25 H 0.96704 * 113.99910 * 179.97438 * 8 6 5 27 26 H 1.08001 * 119.90237 * 179.97438 * 9 5 4 28 27 H 1.08001 * 119.86998 * 179.97438 * 10 9 5 29 28 H 1.08996 * 110.36901 * 322.93243 * 14 13 2 30 29 H 1.09002 * 110.36850 * 85.14881 * 14 13 2 31 30 H 1.09003 * 111.00266 * 81.06756 * 15 14 13 32 31 H 1.08995 * 111.01122 * 204.91684 * 15 14 13 33 32 H 1.08997 * 110.72350 * 153.86141 * 16 15 14 34 33 H 1.08997 * 110.71801 * 276.96201 * 16 15 14 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 1.2156 0.0000 0.0000 3 6 1.9545 1.2799 0.0000 4 6 3.0913 1.4302 0.7909 5 6 3.7848 2.6365 0.7809 6 8 5.5196 1.7415 2.4837 7 8 5.7740 4.0446 1.6589 8 6 3.3398 3.6889 -0.0203 9 6 2.2133 3.5372 -0.8028 10 6 1.5183 2.3418 -0.7994 11 17 0.1025 2.1589 -1.7871 12 7 1.8895 -1.1672 0.0005 13 6 3.3531 -1.3142 0.0980 14 6 3.6576 -2.6882 -0.5493 15 6 2.4406 -3.5294 -0.0818 16 6 1.2862 -2.5049 -0.0897 17 1 0.7199 -2.5944 -1.0167 18 6 0.3810 -2.7396 1.0920 19 7 0.6523 -2.4697 2.3564 20 7 -0.3740 -2.8115 3.0579 21 7 -1.2739 -3.2939 2.2729 22 7 -0.8329 -3.2598 1.0617 23 1 3.4330 0.6136 1.4096 24 1 6.3155 1.9444 2.9943 25 1 6.5489 4.0581 2.2372 26 1 3.8782 4.6251 -0.0273 27 1 1.8733 4.3553 -1.4205 28 1 3.8520 -0.5167 -0.4526 29 1 3.6665 -1.3070 1.1419 30 1 3.6847 -2.6107 -1.6362 31 1 4.5897 -3.1030 -0.1655 32 1 2.2425 -4.3423 -0.7803 33 1 2.6035 -3.9176 0.9235 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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=WATER REAL300019907320.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 20:14:15 Heat of formation + Delta-G solvation = 129.863724 kcal Electronic energy + Delta-G solvation = -25308.313246 eV Core-core repulsion = 21245.320941 eV Total energy + Delta-G solvation = -4062.992305 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.077 amu Computer time = 0.71 seconds Orbital eigenvalues (eV) -43.38041 -41.97511 -40.26106 -38.58513 -37.90486 -34.10517 -33.26980 -32.86665 -32.68518 -32.50487 -32.24988 -31.99829 -29.24869 -26.38971 -24.37268 -24.07364 -23.03039 -22.67944 -21.89509 -20.45300 -18.73740 -18.26761 -17.73156 -17.52700 -16.73828 -16.30386 -15.89358 -15.85908 -15.57070 -15.34436 -15.14960 -14.95858 -14.72264 -14.44317 -14.30051 -13.97582 -13.77780 -13.29729 -13.16699 -12.78697 -12.41174 -12.31807 -12.19723 -11.76607 -11.40793 -11.37513 -11.31085 -11.24018 -10.96710 -10.69139 -10.64682 -10.63347 -10.22775 -10.06763 -9.77717 -6.59780 -3.20829 -1.13786 -0.86760 0.55812 1.15801 1.51052 1.72814 2.15994 2.26225 2.58526 2.79848 2.95688 3.10824 3.42267 3.55362 3.68755 3.72288 3.83955 4.00643 4.09177 4.14048 4.19579 4.42647 4.50860 4.57776 4.66669 4.76226 4.82649 5.04413 5.06113 5.27440 5.37576 5.65067 5.91898 6.25663 6.32303 6.37735 6.56870 6.79165 9.03854 Molecular weight = 309.08amu Principal moments of inertia in cm(-1) A = 0.012885 B = 0.005855 C = 0.004875 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2172.506102 B = 4781.150463 C = 5742.461025 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.537 6.537 2 C 0.564 3.436 3 C -0.076 4.076 4 C -0.076 4.076 5 C 0.323 3.677 6 O -0.720 6.720 7 O -0.703 6.703 8 C -0.045 4.045 9 C -0.030 4.030 10 C 0.010 3.990 11 Cl -0.003 7.003 12 N -0.592 5.592 13 C 0.082 3.918 14 C -0.109 4.109 15 C -0.114 4.114 16 C 0.246 3.754 17 H 0.087 0.913 18 C 0.069 3.931 19 N -0.393 5.393 20 N -0.225 5.225 21 N -0.222 5.222 22 N -0.404 5.404 23 H 0.172 0.828 24 H 0.338 0.662 25 H 0.341 0.659 26 H 0.217 0.783 27 H 0.241 0.759 28 H 0.108 0.892 29 H 0.064 0.936 30 H 0.110 0.890 31 H 0.113 0.887 32 H 0.108 0.892 33 H 0.054 0.946 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.868 14.236 -16.087 25.041 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 -0.414 6.414 2 C 0.351 3.649 3 C -0.081 4.081 4 C -0.094 4.094 5 C 0.314 3.686 6 O -0.551 6.551 7 O -0.534 6.534 8 C -0.062 4.062 9 C -0.047 4.047 10 C -0.018 4.018 11 Cl 0.027 6.973 12 N -0.324 5.324 13 C -0.039 4.039 14 C -0.146 4.146 15 C -0.153 4.153 16 C 0.139 3.861 17 H 0.105 0.895 18 C -0.215 4.215 19 N -0.257 5.257 20 N -0.217 5.217 21 N -0.214 5.214 22 N -0.268 5.268 23 H 0.189 0.811 24 H 0.174 0.826 25 H 0.177 0.823 26 H 0.234 0.766 27 H 0.257 0.743 28 H 0.126 0.874 29 H 0.082 0.918 30 H 0.128 0.872 31 H 0.132 0.868 32 H 0.127 0.873 33 H 0.073 0.927 Dipole moment (debyes) X Y Z Total from point charges 10.128 13.910 -16.153 23.601 hybrid contribution 1.707 -0.209 1.602 2.350 sum 11.835 13.701 -14.551 23.227 Atomic orbital electron populations 1.90927 1.14125 1.86507 1.49838 1.17744 0.86507 0.82948 0.77673 1.19410 0.93329 0.95679 0.99633 1.21557 0.90617 0.98597 0.98657 1.28413 0.61593 0.94827 0.83752 1.93484 1.48112 1.44214 1.69267 1.93413 1.48984 1.43432 1.67596 1.22171 0.93830 1.00381 0.89834 1.21656 0.89084 0.96765 0.97234 1.21646 0.91895 0.94170 0.94099 1.98499 1.35485 1.97531 1.65794 1.48433 1.09209 1.04334 1.70422 1.22903 0.78015 1.01310 1.01654 1.22814 0.97805 0.91474 1.02524 1.22654 0.93018 0.97019 1.02625 1.19581 0.92520 0.82678 0.91273 0.89472 1.26115 0.94505 1.05823 0.95076 1.74469 1.23581 1.24359 1.03339 1.77867 0.97926 1.17916 1.27974 1.77869 1.25715 1.21830 0.96026 1.74522 1.11549 1.23549 1.17217 0.81102 0.82600 0.82262 0.76620 0.74316 0.87390 0.91793 0.87176 0.86850 0.87348 0.92670 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 -0.54 -24.90 15.10 -3.90 -0.06 -24.96 16 2 C 0.56 20.54 6.94 86.77 0.60 21.14 16 3 C -0.08 -1.92 5.40 -20.10 -0.11 -2.03 16 4 C -0.08 -1.83 7.65 22.74 0.17 -1.65 16 5 C 0.32 6.80 9.79 22.81 0.22 7.03 16 6 O -0.72 -26.49 17.23 -127.47 -2.20 -28.68 16 7 O -0.70 -21.97 17.23 -127.47 -2.20 -24.16 16 8 C -0.04 -0.46 9.74 22.53 0.22 -0.24 16 9 C -0.03 -0.22 9.80 22.22 0.22 0.00 16 10 C 0.01 0.18 6.34 22.68 0.14 0.32 16 11 Cl 0.00 -0.06 26.85 -2.72 -0.07 -0.14 16 12 N -0.59 -20.50 3.06 -795.61 -2.43 -22.93 16 13 C 0.08 2.05 5.24 86.85 0.45 2.50 16 14 C -0.11 -2.11 7.09 31.98 0.23 -1.89 16 15 C -0.11 -3.41 6.47 31.79 0.21 -3.20 16 16 C 0.25 9.89 3.43 44.60 0.15 10.04 16 17 H 0.09 3.47 8.14 -2.39 -0.02 3.45 16 18 C 0.07 3.82 6.21 138.59 0.86 4.68 16 19 N -0.39 -24.03 12.43 -51.29 -0.64 -24.66 16 20 N -0.22 -14.95 13.47 37.02 0.50 -14.45 16 21 N -0.22 -14.88 13.47 37.02 0.50 -14.38 16 22 N -0.40 -25.35 12.43 -51.29 -0.64 -25.98 16 23 H 0.17 4.89 5.64 -2.91 -0.02 4.88 16 24 H 0.34 10.56 8.90 -74.05 -0.66 9.90 16 25 H 0.34 9.23 8.90 -74.05 -0.66 8.57 16 26 H 0.22 1.24 7.76 -2.91 -0.02 1.21 16 27 H 0.24 -0.69 8.06 -2.91 -0.02 -0.71 16 28 H 0.11 1.96 6.77 -2.39 -0.02 1.94 16 29 H 0.06 1.82 7.31 -2.39 -0.02 1.80 16 30 H 0.11 1.52 8.14 -2.39 -0.02 1.50 16 31 H 0.11 1.70 8.14 -2.39 -0.02 1.68 16 32 H 0.11 2.69 8.14 -2.39 -0.02 2.67 16 33 H 0.05 1.97 7.84 -2.39 -0.02 1.95 16 Total: -1.00 -99.45 309.12 -5.37 -104.82 By element: Atomic # 1 Polarization: 40.34 SS G_CDS: -1.51 Total: 38.83 kcal Atomic # 6 Polarization: 33.32 SS G_CDS: 3.37 Total: 36.70 kcal Atomic # 7 Polarization: -99.70 SS G_CDS: -2.71 Total: -102.41 kcal Atomic # 8 Polarization: -73.35 SS G_CDS: -4.45 Total: -77.81 kcal Atomic # 17 Polarization: -0.06 SS G_CDS: -0.07 Total: -0.14 kcal Total: -99.45 -5.37 -104.82 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. REAL300019907320.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 234.688 kcal (2) G-P(sol) polarization free energy of solvation -99.452 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 135.236 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.372 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.824 kcal (6) G-S(sol) free energy of system = (1) + (5) 129.864 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.71 seconds