Wall clock time and date at job start Fri Jan 17 2020 00:06:36 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 1.22471 * 1 3 3 O 1.22484 * 120.00063 * 2 1 4 4 C 1.46158 * 120.00036 * 180.02562 * 2 1 3 5 5 C 1.36969 * 126.18886 * 359.97438 * 4 2 1 6 6 N 1.30811 * 113.90430 * 179.73477 * 5 4 2 7 7 C 1.29451 * 117.49136 * 0.52048 * 6 5 4 8 8 C 1.50706 * 124.69437 * 179.76417 * 7 6 5 9 9 C 1.53006 * 109.46712 * 89.70118 * 8 7 6 10 10 N 1.46906 * 109.46687 * 179.97438 * 9 8 7 11 11 H 1.00903 * 109.47045 * 60.00019 * 10 9 8 12 12 H 1.00896 * 109.47219 * 299.99957 * 10 9 8 13 13 C 1.46898 * 109.46783 * 179.97438 * 10 9 8 14 14 C 1.50706 * 109.46877 * 179.97438 * 13 10 9 15 15 C 1.37949 * 120.06235 * 259.72776 * 14 13 10 16 16 C 1.38391 * 120.12015 * 179.72373 * 15 14 13 17 17 C 1.38349 * 120.24336 * 0.54873 * 16 15 14 18 18 C 1.37997 * 120.12414 * 359.73093 * 17 16 15 19 19 C 1.39367 * 119.87493 * 359.97438 * 18 17 16 20 Xx 1.56998 * 120.12470 * 180.02562 * 19 18 17 21 20 O 1.42002 * 120.00354 * 179.97438 * 20 19 18 22 21 O 1.42008 * 119.99655 * 359.97438 * 20 19 18 23 22 S 1.70920 * 110.60613 * 359.49752 * 7 6 5 24 23 H 1.07998 * 123.04211 * 0.03065 * 5 4 2 25 24 H 1.08991 * 109.47158 * 329.69753 * 8 7 6 26 25 H 1.08998 * 109.46918 * 209.69262 * 8 7 6 27 26 H 1.09000 * 109.47541 * 60.00161 * 9 8 7 28 27 H 1.09004 * 109.47131 * 299.99369 * 9 8 7 29 28 H 1.09000 * 109.47219 * 60.00365 * 13 10 9 30 29 H 1.08997 * 109.47590 * 299.99929 * 13 10 9 31 30 H 1.07998 * 119.94260 * 359.97438 * 15 14 13 32 31 H 1.07993 * 119.88057 * 180.27990 * 16 15 14 33 32 H 1.08003 * 119.94139 * 179.74745 * 17 16 15 34 33 H 1.08000 * 120.06294 * 179.97438 * 18 17 16 35 34 H 0.96697 * 114.00035 * 179.97438 * 21 20 19 36 35 H 0.96703 * 113.99769 * 180.02562 * 22 20 19 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 1.2247 0.0000 0.0000 3 8 1.8371 1.0607 0.0000 4 6 1.9555 -1.2658 -0.0006 5 6 1.4025 -2.5189 -0.0006 6 7 2.2826 -3.4866 -0.0067 7 6 3.5342 -3.1561 -0.0014 8 6 4.6800 -4.1352 -0.0019 9 6 5.0673 -4.4660 -1.4447 10 7 6.1846 -5.4199 -1.4452 11 1 5.9056 -6.2649 -0.9696 12 1 6.9754 -5.0118 -0.9698 13 6 6.5560 -5.7381 -2.8304 14 6 7.7026 -6.7161 -2.8309 15 6 8.9906 -6.2709 -3.0449 16 6 10.0451 -7.1672 -3.0400 17 6 9.8129 -8.5151 -2.8320 18 6 8.5278 -8.9723 -2.6226 19 6 7.4629 -8.0733 -2.6204 20 8 4.9154 -7.6686 -2.3800 21 8 5.7572 -9.9700 -2.1690 22 16 3.7074 -1.4557 -0.0011 23 1 0.3365 -2.6921 -0.0007 24 1 4.3782 -5.0478 0.5118 25 1 5.5345 -3.6946 0.5117 26 1 5.3691 -3.5533 -1.9584 27 1 4.2128 -4.9066 -1.9584 28 1 6.8573 -4.8254 -3.3445 29 1 5.7016 -6.1791 -3.3436 30 1 9.1770 -5.2204 -3.2126 31 1 11.0524 -6.8138 -3.2034 32 1 10.6390 -9.2109 -2.8332 33 1 8.3476 -10.0248 -2.4607 34 1 4.0530 -8.0779 -2.2258 35 1 4.8256 -10.1902 -2.0321 There are 53 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 53 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300018422147.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 00:06:36 Heat of formation + Delta-G solvation = 152.251034 kcal Electronic energy + Delta-G solvation = -22167.425781 eV Core-core repulsion = 18418.296103 eV Total energy + Delta-G solvation = -3749.129677 eV No. of doubly occupied orbitals = 53 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.094 amu Computer time = 1.16 seconds Orbital eigenvalues (eV) -43.06200 -41.29184 -40.12262 -37.89278 -35.65364 -34.01230 -33.68564 -33.36019 -33.33871 -33.10783 -29.96774 -28.52249 -26.72614 -25.15620 -24.63093 -23.81058 -21.91145 -21.41104 -19.80624 -19.27376 -18.58399 -18.26859 -18.15625 -17.90327 -17.16394 -16.62525 -16.11852 -16.05260 -15.88256 -15.77922 -15.53535 -15.43510 -14.93011 -14.62744 -14.45566 -14.36366 -14.32002 -13.92790 -13.83643 -13.51005 -13.25542 -12.25860 -11.93463 -11.89248 -11.87003 -11.78870 -10.78990 -10.47686 -9.84562 -9.29348 -8.83013 -8.67442 -8.61977 -7.17916 -4.06208 -1.86796 -1.53459 -0.31646 -0.00985 0.76589 0.86017 1.23242 1.33561 1.61122 1.72473 1.95863 2.03023 2.20402 2.32012 2.49698 2.55306 2.59308 2.74343 2.76511 2.93847 3.03692 3.21746 3.22001 3.29918 3.53015 3.64980 3.67937 3.80374 3.93776 3.95152 4.50285 4.78941 5.06888 5.30333 5.60657 5.83411 5.93791 7.08011 9.25606 9.63146 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.655 6.655 2 C 0.542 3.458 3 O -0.670 6.670 4 C -0.208 4.208 5 C 0.036 3.964 6 N -0.452 5.452 7 C -0.056 4.056 8 C -0.048 4.048 9 C 0.000 4.000 10 N -0.498 5.498 11 H 0.435 0.565 12 H 0.418 0.582 13 C 0.046 3.954 14 C -0.140 4.140 15 C -0.058 4.058 16 C -0.104 4.104 17 C -0.043 4.043 18 C -0.109 4.109 19 C 0.313 3.687 20 O -0.728 6.728 21 O -0.583 6.583 22 S 0.177 5.823 23 H 0.185 0.815 24 H 0.107 0.893 25 H 0.099 0.901 26 H 0.133 0.867 27 H 0.140 0.860 28 H 0.143 0.857 29 H 0.172 0.828 30 H 0.176 0.824 31 H 0.168 0.832 32 H 0.176 0.824 33 H 0.181 0.819 34 H 0.348 0.652 35 H 0.356 0.644 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 32.239 -25.060 -8.578 41.725 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 -0.570 6.570 2 C 0.374 3.626 3 O -0.585 6.585 4 C -0.332 4.332 5 C -0.117 4.117 6 N -0.167 5.167 7 C -0.330 4.330 8 C -0.089 4.089 9 C -0.124 4.124 10 N 0.009 4.991 11 H 0.272 0.728 12 H 0.249 0.751 13 C -0.076 4.076 14 C -0.141 4.141 15 C -0.076 4.076 16 C -0.122 4.122 17 C -0.061 4.061 18 C -0.127 4.127 19 C 0.301 3.699 20 O -0.560 6.560 21 O -0.413 6.413 22 S 0.430 5.570 23 H 0.202 0.798 24 H 0.125 0.875 25 H 0.118 0.882 26 H 0.151 0.849 27 H 0.158 0.842 28 H 0.161 0.839 29 H 0.189 0.811 30 H 0.194 0.806 31 H 0.185 0.815 32 H 0.193 0.807 33 H 0.198 0.802 34 H 0.187 0.813 35 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 33.920 -24.022 -9.059 42.541 hybrid contribution -2.725 -1.487 0.607 3.163 sum 31.195 -25.509 -8.452 41.174 Atomic orbital electron populations 1.90885 1.15835 1.89119 1.61172 1.15772 0.85953 0.83079 0.77796 1.90868 1.73613 1.32386 1.61597 1.29976 0.94207 1.05437 1.03619 1.22440 1.00523 0.85541 1.03186 1.65833 1.00049 1.37662 1.13200 1.26059 0.95220 0.97539 1.14173 1.20243 0.96033 0.99942 0.92669 1.24005 0.90355 0.94822 1.03190 1.44272 1.17993 1.20286 1.16548 0.72841 0.75137 1.22587 1.01188 1.01515 0.82291 1.20148 0.95064 0.89866 1.09010 1.21585 0.87052 1.02440 0.96502 1.21918 1.01587 0.92708 0.95963 1.21724 0.93021 0.96897 0.94488 1.21958 0.87051 1.04415 0.99271 1.29048 0.51944 0.86811 1.02131 1.93033 1.28445 1.38128 1.96435 1.93412 1.26273 1.24076 1.97554 1.83778 1.08390 0.99790 1.65020 0.79774 0.87456 0.88220 0.84912 0.84163 0.83902 0.81136 0.80645 0.81463 0.80722 0.80152 0.81292 0.80576 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 25. 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 -16.49 17.77 -20.69 -0.37 -16.86 16 2 C 0.54 11.85 8.02 33.91 0.27 12.12 16 3 O -0.67 -16.44 17.87 -20.70 -0.37 -16.81 16 4 C -0.21 -2.84 6.51 -36.87 -0.24 -3.08 16 5 C 0.04 0.38 11.17 -18.45 -0.21 0.17 16 6 N -0.45 -2.44 10.50 -11.22 -0.12 -2.56 16 7 C -0.06 -0.03 6.63 -13.28 -0.09 -0.12 16 8 C -0.05 0.43 6.02 -27.88 -0.17 0.26 16 9 C 0.00 0.00 5.35 -3.82 -0.02 -0.02 16 10 N -0.50 9.36 1.59 -115.05 -0.18 9.18 16 11 H 0.43 -7.68 7.04 -39.29 -0.28 -7.96 16 12 H 0.42 -9.52 8.66 -39.29 -0.34 -9.86 16 13 C 0.05 -0.80 4.64 -4.97 -0.02 -0.82 16 14 C -0.14 2.26 5.38 -104.29 -0.56 1.70 16 15 C -0.06 1.01 9.66 -39.63 -0.38 0.63 16 16 C -0.10 1.70 10.04 -39.48 -0.40 1.31 16 17 C -0.04 0.65 10.03 -39.63 -0.40 0.26 16 18 C -0.11 1.39 9.75 -39.25 -0.38 1.01 16 19 C 0.31 -3.81 9.76 -38.72 -0.38 -4.19 16 20 O -0.73 5.78 12.35 -57.73 -0.71 5.07 16 21 O -0.58 2.00 17.25 -57.73 -1.00 1.01 16 22 S 0.18 0.96 23.00 -107.50 -2.47 -1.51 16 23 H 0.19 2.00 8.06 -52.49 -0.42 1.58 16 24 H 0.11 -1.01 8.14 -51.93 -0.42 -1.43 16 25 H 0.10 -1.19 8.14 -51.93 -0.42 -1.62 16 26 H 0.13 -2.00 8.14 -51.93 -0.42 -2.43 16 27 H 0.14 -1.64 8.14 -51.93 -0.42 -2.06 16 28 H 0.14 -2.91 8.00 -51.93 -0.42 -3.33 16 29 H 0.17 -2.41 5.78 -51.93 -0.30 -2.71 16 30 H 0.18 -3.57 8.03 -52.49 -0.42 -3.99 16 31 H 0.17 -2.96 8.06 -52.49 -0.42 -3.38 16 32 H 0.18 -2.89 8.06 -52.48 -0.42 -3.31 16 33 H 0.18 -2.09 7.77 -52.49 -0.41 -2.50 16 34 H 0.35 -2.42 8.90 45.56 0.41 -2.01 16 35 H 0.36 -1.85 8.90 45.56 0.41 -1.44 16 LS Contribution 323.12 15.07 4.87 4.87 Total: 0.00 -47.22 323.12 -7.63 -54.85 By element: Atomic # 1 Polarization: -42.16 SS G_CDS: -4.31 Total: -46.47 kcal Atomic # 6 Polarization: 12.20 SS G_CDS: -2.97 Total: 9.22 kcal Atomic # 7 Polarization: 6.92 SS G_CDS: -0.30 Total: 6.62 kcal Atomic # 8 Polarization: -25.15 SS G_CDS: -2.45 Total: -27.59 kcal Atomic # 16 Polarization: 0.96 SS G_CDS: -2.47 Total: -1.51 kcal Total LS contribution 4.87 Total: 4.87 kcal Total: -47.22 -7.63 -54.85 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. REAL300018422147.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 207.106 kcal (2) G-P(sol) polarization free energy of solvation -47.222 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 159.884 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.633 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.855 kcal (6) G-S(sol) free energy of system = (1) + (5) 152.251 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.16 seconds