Wall clock time and date at job start Thu Jan 16 2020 23:04:21 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 1.22287 * 1 3 3 O 1.22294 * 120.00290 * 2 1 4 4 C 1.47567 * 119.99949 * 179.97438 * 2 1 3 5 5 C 1.39711 * 120.11933 * 179.97438 * 4 2 1 6 6 C 1.38044 * 119.97898 * 180.02562 * 5 4 2 7 7 I 2.09505 * 119.88127 * 179.97438 * 6 5 4 8 8 C 1.38284 * 120.23576 * 359.74244 * 6 5 4 9 9 C 1.39035 * 120.23880 * 0.51579 * 8 6 5 10 10 N 1.39709 * 119.99555 * 179.76464 * 9 8 6 11 11 C 1.46506 * 119.99680 * 359.72160 * 10 9 8 12 12 C 1.50699 * 109.46928 * 180.02562 * 11 10 9 13 13 C 1.37955 * 120.06147 * 259.99775 * 12 11 10 14 14 C 1.38394 * 120.12107 * 179.97438 * 13 12 11 15 15 C 1.38349 * 120.24657 * 0.02562 * 14 13 12 16 16 C 1.37999 * 120.11807 * 359.97220 * 15 14 13 17 17 C 1.39372 * 119.87913 * 359.77203 * 16 15 14 18 Xx 1.56998 * 120.12161 * 180.22520 * 17 16 15 19 18 O 1.42000 * 120.00178 * 180.27441 * 18 17 16 20 19 O 1.42002 * 119.99769 * 0.28276 * 18 17 16 21 20 C 1.38615 * 120.00999 * 359.48312 * 9 8 6 22 21 H 1.07998 * 120.00461 * 359.97438 * 5 4 2 23 22 H 1.07992 * 119.88156 * 180.27516 * 8 6 5 24 23 H 0.96999 * 120.00240 * 179.71894 * 10 9 8 25 24 H 1.09004 * 109.47073 * 299.99900 * 11 10 9 26 25 H 1.09000 * 109.47212 * 59.99982 * 11 10 9 27 26 H 1.07991 * 119.93930 * 359.97438 * 13 12 11 28 27 H 1.07999 * 119.87793 * 179.97438 * 14 13 12 29 28 H 1.07998 * 119.94149 * 179.97438 * 15 14 13 30 29 H 1.08003 * 120.05587 * 180.02562 * 16 15 14 31 30 H 0.96699 * 113.99967 * 180.02562 * 19 18 17 32 31 H 0.96707 * 114.00009 * 179.97438 * 20 18 17 33 32 H 1.08001 * 120.11303 * 180.23831 * 21 9 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 1.2229 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9607 -1.2780 0.0006 5 6 3.3578 -1.2809 0.0000 6 6 4.0451 -2.4781 0.0000 7 53 6.1401 -2.4789 -0.0016 8 6 3.3557 -3.6768 0.0059 9 6 1.9653 -3.6849 0.0011 10 7 1.2740 -4.8990 0.0021 11 6 2.0141 -6.1633 0.0022 12 6 1.0416 -7.3146 0.0027 13 6 0.7545 -7.9761 1.1788 14 6 -0.1387 -9.0331 1.1808 15 6 -0.7481 -9.4328 0.0049 16 6 -0.4683 -8.7782 -1.1773 17 6 0.4264 -7.7096 -1.1843 18 8 1.6613 -5.8727 -2.5302 19 8 0.1164 -7.3617 -3.7325 20 6 1.2650 -2.4887 0.0012 21 1 3.8998 -0.3468 -0.0012 22 1 3.8991 -4.6100 0.0104 23 1 0.3040 -4.9048 0.0029 24 1 2.6404 -6.2177 -0.8883 25 1 2.6417 -6.2170 0.8917 26 1 1.2277 -7.6685 2.0995 27 1 -0.3603 -9.5485 2.1037 28 1 -1.4441 -10.2586 0.0121 29 1 -0.9449 -9.0908 -2.0947 30 1 1.7926 -5.4729 -3.4009 31 1 0.3746 -6.8395 -4.5044 32 1 0.1850 -2.4931 0.0013 There are 52 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 52 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) I: (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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018050737.mol2 33 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 23:04:21 Heat of formation + Delta-G solvation = 73.166623 kcal Electronic energy + Delta-G solvation = -21918.241787 eV Core-core repulsion = 18132.372348 eV Total energy + Delta-G solvation = -3785.869440 eV No. of doubly occupied orbitals = 52 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 384.999 amu Computer time = 2.56 seconds Orbital eigenvalues (eV) -40.18016 -39.21786 -37.01926 -35.65866 -32.82144 -32.30893 -31.64317 -31.38539 -31.12529 -30.93155 -28.93010 -27.65455 -25.83969 -23.15138 -22.89256 -21.56194 -21.33499 -18.29556 -17.37830 -16.40885 -16.22578 -16.04966 -15.37267 -15.19812 -14.55767 -14.26433 -14.14600 -13.78797 -13.62178 -13.44410 -13.37540 -13.11448 -12.77181 -12.67524 -12.61629 -12.04804 -11.87743 -11.30378 -10.56360 -10.44193 -9.90268 -9.81993 -9.72520 -9.65809 -9.49126 -9.37017 -8.48799 -8.27988 -7.80100 -7.65847 -7.45625 -7.07586 -4.99270 -1.79950 0.27312 0.41587 1.40818 1.57309 1.89192 2.73059 3.44519 3.78003 3.94911 4.04516 4.22532 4.37107 4.41218 4.66599 5.02085 5.14217 5.19556 5.41690 5.45230 5.48886 5.56143 5.65545 5.77177 5.84399 5.94154 5.97509 6.02403 6.21868 6.47655 6.70051 7.06030 7.20599 7.38788 7.62772 7.86949 8.08322 10.31755 10.72978 Molecular weight = 385.00amu Principal moments of inertia in cm(-1) A = 0.009900 B = 0.003532 C = 0.002945 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2827.690405 B = 7924.967746 C = 9506.057153 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.680 6.680 2 C 0.522 3.478 3 O -0.679 6.679 4 C -0.092 4.092 5 C -0.075 4.075 6 C -0.076 4.076 7 I -0.059 7.059 8 C -0.147 4.147 9 C 0.197 3.803 10 N -0.658 5.658 11 C 0.165 3.835 12 C -0.104 4.104 13 C -0.072 4.072 14 C -0.121 4.121 15 C -0.076 4.076 16 C -0.118 4.118 17 C 0.298 3.702 18 O -0.655 6.655 19 O -0.737 6.737 20 C -0.114 4.114 21 H 0.136 0.864 22 H 0.123 0.877 23 H 0.405 0.595 24 H 0.118 0.882 25 H 0.086 0.914 26 H 0.160 0.840 27 H 0.150 0.850 28 H 0.157 0.843 29 H 0.166 0.834 30 H 0.324 0.676 31 H 0.319 0.681 32 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.185 -21.955 6.880 24.104 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 -0.596 6.596 2 C 0.356 3.644 3 O -0.594 6.594 4 C -0.097 4.097 5 C -0.097 4.097 6 C -0.217 4.217 7 I 0.091 6.909 8 C -0.171 4.171 9 C 0.092 3.908 10 N -0.300 5.300 11 C 0.041 3.959 12 C -0.105 4.105 13 C -0.091 4.091 14 C -0.138 4.138 15 C -0.094 4.094 16 C -0.136 4.136 17 C 0.282 3.718 18 O -0.478 6.478 19 O -0.556 6.556 20 C -0.135 4.135 21 H 0.154 0.846 22 H 0.141 0.859 23 H 0.241 0.759 24 H 0.134 0.866 25 H 0.104 0.896 26 H 0.177 0.823 27 H 0.168 0.832 28 H 0.174 0.826 29 H 0.183 0.817 30 H 0.160 0.840 31 H 0.152 0.848 32 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges 8.275 -22.484 7.940 25.239 hybrid contribution -1.051 0.513 -1.953 2.277 sum 7.224 -21.970 5.987 23.890 Atomic orbital electron populations 1.90738 1.17086 1.90071 1.61712 1.16624 0.85976 0.84481 0.77288 1.90747 1.73892 1.33210 1.61577 1.22836 0.93759 0.99292 0.93810 1.21404 0.94383 0.96485 0.97405 1.23825 0.94010 0.95587 1.08232 1.96608 0.95844 1.99643 1.98835 1.20437 0.91934 0.96942 1.07786 1.17718 0.90966 0.85459 0.96696 1.44700 1.08547 1.02040 1.74704 1.20537 0.92905 0.79636 1.02780 1.20413 1.01041 1.00825 0.88200 1.21354 0.97678 0.94892 0.95129 1.21583 0.96095 0.96803 0.99363 1.21308 0.99779 0.99276 0.89008 1.21658 0.97716 0.93526 1.00686 1.29027 0.94537 0.86439 0.61787 1.93432 1.59562 1.67387 1.27458 1.93472 1.73814 1.59414 1.28856 1.21224 1.00895 0.89760 1.01628 0.84604 0.85885 0.75940 0.86594 0.89632 0.82276 0.83207 0.82570 0.81671 0.84032 0.84796 0.84618 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 -0.68 -23.71 17.24 -20.53 -0.35 -24.07 16 2 C 0.52 16.93 8.01 34.54 0.28 17.20 16 3 O -0.68 -23.75 17.24 -20.54 -0.35 -24.10 16 4 C -0.09 -2.35 5.87 -105.02 -0.62 -2.96 16 5 C -0.08 -1.68 9.30 -39.10 -0.36 -2.04 16 6 C -0.08 -1.38 6.19 -39.64 -0.25 -1.63 16 7 I -0.06 -0.87 40.25 -73.02 -2.94 -3.81 16 8 C -0.15 -2.45 9.01 -39.27 -0.35 -2.81 16 9 C 0.20 3.45 6.65 -83.83 -0.56 2.89 16 10 N -0.66 -9.17 4.93 -59.84 -0.30 -9.46 16 11 C 0.16 1.85 4.07 -5.19 -0.02 1.83 16 12 C -0.10 -0.97 5.28 -104.29 -0.55 -1.52 16 13 C -0.07 -0.39 9.66 -39.63 -0.38 -0.77 16 14 C -0.12 -0.47 10.04 -39.48 -0.40 -0.86 16 15 C -0.08 -0.36 10.03 -39.63 -0.40 -0.76 16 16 C -0.12 -1.05 9.75 -39.25 -0.38 -1.43 16 17 C 0.30 3.63 9.76 -38.72 -0.38 3.25 16 18 O -0.66 -12.37 13.34 -57.73 -0.77 -13.14 16 19 O -0.74 -15.27 17.25 -57.73 -1.00 -16.26 16 20 C -0.11 -2.47 9.44 -38.92 -0.37 -2.83 16 21 H 0.14 3.17 7.64 -52.49 -0.40 2.77 16 22 H 0.12 1.75 6.71 -52.49 -0.35 1.39 16 23 H 0.41 5.44 8.47 -40.82 -0.35 5.10 16 24 H 0.12 1.64 5.60 -51.93 -0.29 1.34 16 25 H 0.09 0.73 7.80 -51.93 -0.40 0.32 16 26 H 0.16 0.48 8.03 -52.49 -0.42 0.06 16 27 H 0.15 0.14 8.06 -52.49 -0.42 -0.29 16 28 H 0.16 0.26 8.06 -52.49 -0.42 -0.16 16 29 H 0.17 1.58 7.77 -52.48 -0.41 1.17 16 30 H 0.32 6.00 8.90 45.56 0.41 6.41 16 31 H 0.32 6.07 8.90 45.56 0.41 6.48 16 32 H 0.14 2.99 7.65 -52.49 -0.40 2.59 16 LS Contribution 316.92 15.07 4.78 4.78 Total: -1.00 -42.62 316.92 -8.73 -51.34 By element: Atomic # 1 Polarization: 30.24 SS G_CDS: -3.06 Total: 27.18 kcal Atomic # 6 Polarization: 12.29 SS G_CDS: -4.74 Total: 7.55 kcal Atomic # 7 Polarization: -9.17 SS G_CDS: -0.30 Total: -9.46 kcal Atomic # 8 Polarization: -75.10 SS G_CDS: -2.47 Total: -77.58 kcal Atomic # 53 Polarization: -0.87 SS G_CDS: -2.94 Total: -3.81 kcal Total LS contribution 4.78 Total: 4.78 kcal Total: -42.62 -8.73 -51.34 kcal The number of atoms in the molecule is 32 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. REAL300018050737.mol2 33 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 124.511 kcal (2) G-P(sol) polarization free energy of solvation -42.616 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 81.896 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.729 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.345 kcal (6) G-S(sol) free energy of system = (1) + (5) 73.167 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.56 seconds