Wall clock time and date at job start Fri Jan 17 2020 00:06:35 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 1.22471 * 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=WATER 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 00:06:35 Heat of formation + Delta-G solvation = 101.040535 kcal Electronic energy + Delta-G solvation = -22169.646435 eV Core-core repulsion = 18418.296103 eV Total energy + Delta-G solvation = -3751.350331 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 = 0.80 seconds Orbital eigenvalues (eV) -41.89019 -40.85410 -40.06587 -39.36996 -35.14526 -34.86560 -33.14429 -32.98105 -32.53504 -32.11480 -30.25087 -27.67891 -26.30640 -24.36657 -23.99611 -22.91297 -22.59182 -20.21755 -19.87283 -18.92503 -18.37362 -17.60749 -17.15400 -17.03193 -16.84381 -16.16798 -15.99328 -15.92235 -15.76085 -15.34967 -15.08277 -15.03663 -14.92184 -14.54003 -14.41546 -14.32810 -13.67689 -13.43002 -13.19913 -12.74361 -12.57503 -12.45345 -11.35116 -11.18143 -10.97763 -10.77531 -10.74130 -10.63550 -10.53765 -10.40897 -10.13372 -10.13181 -9.89047 -6.57028 -3.01549 -0.81366 -0.64363 -0.44515 0.28923 0.73627 1.02349 1.57170 1.98877 2.42249 2.72774 2.84928 2.99780 3.18427 3.21752 3.32899 3.37018 3.62332 3.67754 3.74739 3.85286 3.98745 4.08010 4.10995 4.30540 4.35159 4.39610 4.45332 4.53953 4.58580 4.75866 4.79095 4.87332 4.99459 5.11125 5.19697 6.33789 6.53117 6.55077 7.64549 7.96669 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.529 3.471 3 O -0.718 6.718 4 C -0.323 4.323 5 C 0.069 3.931 6 N -0.480 5.480 7 C 0.026 3.974 8 C -0.061 4.061 9 C 0.015 3.985 10 N -0.483 5.483 11 H 0.433 0.567 12 H 0.448 0.552 13 C 0.048 3.952 14 C -0.117 4.117 15 C -0.023 4.023 16 C -0.089 4.089 17 C -0.038 4.038 18 C -0.131 4.131 19 C 0.326 3.674 20 O -0.711 6.711 21 O -0.757 6.757 22 S 0.235 5.765 23 H 0.161 0.839 24 H 0.124 0.876 25 H 0.154 0.846 26 H 0.163 0.837 27 H 0.118 0.882 28 H 0.200 0.800 29 H 0.139 0.861 30 H 0.235 0.765 31 H 0.200 0.800 32 H 0.191 0.809 33 H 0.159 0.841 34 H 0.345 0.655 35 H 0.332 0.668 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 39.655 -23.963 -9.694 47.336 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 -0.636 6.636 2 C 0.367 3.633 3 O -0.637 6.637 4 C -0.446 4.446 5 C -0.086 4.086 6 N -0.195 5.195 7 C -0.250 4.250 8 C -0.102 4.102 9 C -0.110 4.110 10 N 0.022 4.978 11 H 0.269 0.731 12 H 0.284 0.716 13 C -0.074 4.074 14 C -0.118 4.118 15 C -0.040 4.040 16 C -0.106 4.106 17 C -0.056 4.056 18 C -0.149 4.149 19 C 0.319 3.681 20 O -0.545 6.545 21 O -0.588 6.588 22 S 0.492 5.508 23 H 0.178 0.822 24 H 0.142 0.858 25 H 0.172 0.828 26 H 0.181 0.819 27 H 0.137 0.863 28 H 0.217 0.783 29 H 0.156 0.844 30 H 0.252 0.748 31 H 0.217 0.783 32 H 0.208 0.792 33 H 0.177 0.823 34 H 0.183 0.817 35 H 0.166 0.834 Dipole moment (debyes) X Y Z Total from point charges 41.455 -22.869 -10.174 48.426 hybrid contribution -4.351 -1.550 0.834 4.693 sum 37.105 -24.419 -9.340 45.390 Atomic orbital electron populations 1.90779 1.18911 1.91013 1.62942 1.16303 0.85640 0.85533 0.75863 1.90766 1.74012 1.35728 1.63154 1.28134 1.00148 1.02132 1.14195 1.22266 1.00812 0.85737 0.99808 1.66030 1.01221 1.35318 1.16921 1.27800 0.96121 0.97436 1.03624 1.20810 0.93787 0.98369 0.97247 1.23529 0.91571 0.96755 0.99133 1.43868 1.17887 1.19481 1.16586 0.73137 0.71560 1.22687 0.98852 1.03081 0.82740 1.20559 0.96625 0.86923 1.07698 1.22316 0.84050 1.04570 0.93095 1.22453 1.03566 0.91533 0.93078 1.22029 0.90895 0.98608 0.94055 1.22135 0.88025 1.03948 1.00793 1.29075 0.42687 0.88007 1.08361 1.92951 1.28897 1.36443 1.96193 1.93387 1.24325 1.43204 1.97846 1.83128 1.00912 1.02309 1.64499 0.82155 0.85808 0.82840 0.81884 0.86322 0.78314 0.84371 0.74845 0.78278 0.79150 0.82322 0.81719 0.83388 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -40.53 17.77 17.19 0.31 -40.22 16 2 C 0.53 25.68 8.02 69.88 0.56 26.24 16 3 O -0.72 -38.50 17.87 17.15 0.31 -38.19 16 4 C -0.32 -9.55 6.51 24.03 0.16 -9.40 16 5 C 0.07 1.57 11.17 84.55 0.94 2.52 16 6 N -0.48 -4.60 10.50 -189.40 -1.99 -6.59 16 7 C 0.03 -0.07 6.63 88.46 0.59 0.52 16 8 C -0.06 1.50 6.02 29.85 0.18 1.68 16 9 C 0.02 -0.52 5.35 86.30 0.46 -0.06 16 10 N -0.48 21.23 1.59 -517.90 -0.82 20.40 16 11 H 0.43 -17.20 7.04 -89.69 -0.63 -17.83 16 12 H 0.45 -24.42 8.66 -89.70 -0.78 -25.20 16 13 C 0.05 -1.97 4.64 85.56 0.40 -1.57 16 14 C -0.12 4.42 5.38 -19.65 -0.11 4.32 16 15 C -0.02 1.02 9.66 22.24 0.21 1.23 16 16 C -0.09 3.55 10.04 22.33 0.22 3.77 16 17 C -0.04 1.28 10.03 22.24 0.22 1.51 16 18 C -0.13 3.29 9.75 22.48 0.22 3.51 16 19 C 0.33 -8.09 9.76 22.83 0.22 -7.87 16 20 O -0.71 9.95 12.35 -127.47 -1.57 8.37 16 21 O -0.76 -2.38 17.25 -127.47 -2.20 -4.58 16 22 S 0.23 2.03 23.00 -56.49 -1.30 0.74 16 23 H 0.16 4.15 8.06 -2.91 -0.02 4.13 16 24 H 0.12 -3.09 8.14 -2.39 -0.02 -3.11 16 25 H 0.15 -5.13 8.14 -2.39 -0.02 -5.15 16 26 H 0.16 -6.35 8.14 -2.39 -0.02 -6.37 16 27 H 0.12 -3.30 8.14 -2.39 -0.02 -3.31 16 28 H 0.20 -10.12 8.00 -2.39 -0.02 -10.14 16 29 H 0.14 -4.41 5.78 -2.39 -0.01 -4.43 16 30 H 0.24 -12.40 8.03 -2.91 -0.02 -12.42 16 31 H 0.20 -8.78 8.06 -2.91 -0.02 -8.80 16 32 H 0.19 -6.87 8.06 -2.91 -0.02 -6.89 16 33 H 0.16 -2.98 7.77 -2.91 -0.02 -3.01 16 34 H 0.34 -3.41 8.90 -74.06 -0.66 -4.07 16 35 H 0.33 0.63 8.90 -74.06 -0.66 -0.03 16 Total: 0.00 -134.37 323.12 -5.94 -140.31 By element: Atomic # 1 Polarization: -103.69 SS G_CDS: -2.95 Total: -106.64 kcal Atomic # 6 Polarization: 22.11 SS G_CDS: 4.28 Total: 26.40 kcal Atomic # 7 Polarization: 16.63 SS G_CDS: -2.81 Total: 13.81 kcal Atomic # 8 Polarization: -71.45 SS G_CDS: -3.16 Total: -74.62 kcal Atomic # 16 Polarization: 2.03 SS G_CDS: -1.30 Total: 0.74 kcal Total: -134.37 -5.94 -140.31 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 241.351 kcal (2) G-P(sol) polarization free energy of solvation -134.367 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 106.983 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.943 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -140.310 kcal (6) G-S(sol) free energy of system = (1) + (5) 101.041 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.80 seconds