Wall clock time and date at job start Wed Jan 15 2020 12:40:20 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 1.21555 * 1 3 3 N 1.34779 * 119.99918 * 2 1 4 4 C 1.46500 * 120.00171 * 359.97438 * 3 2 1 5 5 H 1.08995 * 112.84625 * 334.67169 * 4 3 2 6 6 C 1.53781 * 113.61444 * 105.86716 * 4 3 2 7 7 C 1.54049 * 86.98517 * 89.15937 * 6 4 3 8 8 H 1.09007 * 113.61682 * 139.97469 * 7 6 4 9 9 N 1.46499 * 113.69604 * 270.87358 * 7 6 4 10 10 C 1.34772 * 119.99992 * 252.53617 * 9 7 6 11 11 O 1.21593 * 120.00423 * 359.97438 * 10 9 7 12 12 C 1.47511 * 119.99661 * 179.97438 * 10 9 7 13 13 N 1.31169 * 122.58253 * 359.70536 * 12 10 9 14 14 S 1.56198 * 108.94032 * 179.85582 * 13 12 10 15 15 N 1.69344 * 97.39472 * 0.35497 * 14 13 12 16 16 C 1.30926 * 106.30188 * 359.79479 * 15 14 13 17 17 O 1.35787 * 123.73904 * 180.02562 * 16 15 14 18 18 C 1.53782 * 113.61390 * 203.47478 * 4 3 2 19 19 C 1.47858 * 119.99983 * 179.97438 * 2 1 3 20 20 C 1.39720 * 120.12643 * 180.35032 * 19 2 1 21 21 C 1.38071 * 120.22938 * 180.31659 * 20 19 2 22 22 C 1.38144 * 120.26587 * 359.63020 * 21 20 19 23 23 C 1.39593 * 119.89550 * 0.02562 * 22 21 20 24 24 C 1.38849 * 120.25890 * 0.03615 * 23 22 21 25 Xx 1.57059 * 106.89931 * 180.02562 * 23 22 21 26 25 O 1.41989 * 126.47685 * 179.97438 * 25 23 22 27 26 O 1.42094 * 107.04222 * 0.02562 * 25 23 22 28 27 C 1.42633 * 108.82232 * 359.97438 * 27 25 23 29 28 H 0.97004 * 119.99556 * 180.02562 * 3 2 1 30 29 H 1.08995 * 113.61439 * 203.66485 * 6 4 3 31 30 H 1.08999 * 113.61388 * 334.57149 * 6 4 3 32 31 H 0.96999 * 119.99486 * 72.52406 * 9 7 6 33 32 H 1.09001 * 113.61263 * 25.43376 * 18 4 3 34 33 H 1.08999 * 113.61549 * 156.33678 * 18 4 3 35 34 H 1.08004 * 119.88845 * 359.94603 * 20 19 2 36 35 H 1.07999 * 119.86198 * 179.64510 * 21 20 19 37 36 H 1.08002 * 120.19712 * 179.97438 * 24 23 22 38 37 H 0.96706 * 113.99834 * 179.97438 * 26 25 23 39 38 H 1.08997 * 109.49860 * 119.99454 * 28 27 25 40 39 H 1.09005 * 109.50168 * 240.01001 * 28 27 25 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 7 1.8894 1.1672 0.0000 4 6 1.1570 2.4360 -0.0006 5 1 0.1593 2.3484 -0.4306 6 6 1.1821 3.1624 1.3546 7 6 2.4747 3.8471 0.8717 8 1 2.5403 4.8999 1.1468 9 7 3.6926 3.0985 1.1921 10 6 4.5225 3.5427 2.1566 11 8 4.2608 4.5651 2.7605 12 6 5.7485 2.7886 2.4795 13 7 6.0770 1.6776 1.8644 14 16 7.4266 1.1535 2.4507 15 7 7.6629 2.3853 3.5886 16 6 6.6444 3.1988 3.4663 17 8 6.4790 4.3182 4.2169 18 6 1.9685 3.6155 -0.5618 19 6 1.9548 -1.2805 0.0006 20 6 3.3520 -1.2836 0.0080 21 6 4.0446 -2.4780 0.0019 22 6 3.3616 -3.6788 -0.0038 23 6 1.9657 -3.6853 -0.0040 24 6 1.2604 -2.4893 0.0008 25 8 0.1805 -5.6721 -0.0121 26 8 2.6986 -5.9781 -0.0130 27 6 3.8301 -5.1097 -0.0094 28 1 2.8595 1.1672 -0.0004 29 1 0.3496 3.8515 1.4961 30 1 1.3305 2.4962 2.2044 31 1 3.9014 2.2830 0.7102 32 1 2.7513 3.3148 -1.2581 33 1 1.3506 4.4284 -0.9433 34 1 3.8923 -0.3484 0.0124 35 1 5.1245 -2.4735 0.0019 36 1 0.1804 -2.4954 0.0002 37 1 0.1104 -6.6367 -0.0166 38 1 4.4312 -5.2991 0.8799 39 1 4.4318 -5.2923 -0.8998 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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=-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 REAL300031910006.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:40:20 Heat of formation + Delta-G solvation = 98.183779 kcal Electronic energy + Delta-G solvation = -31481.069801 eV Core-core repulsion = 26753.501276 eV Total energy + Delta-G solvation = -4727.568525 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 9.01 seconds Orbital eigenvalues (eV) -41.26841 -40.26123 -39.36617 -38.51651 -37.31665 -35.20433 -34.06822 -33.33025 -32.38801 -32.08092 -31.86756 -30.90757 -30.32597 -26.85031 -26.10937 -26.02261 -24.34559 -23.08650 -22.83130 -21.31563 -20.54063 -20.12213 -19.17364 -18.24544 -17.94828 -17.05246 -16.72157 -16.23639 -16.01612 -15.58043 -15.47812 -15.18707 -15.03969 -14.98337 -14.69938 -14.62005 -14.44816 -13.89784 -13.66722 -13.59645 -13.38061 -13.21102 -13.13195 -12.78644 -12.54584 -12.15713 -12.10787 -11.78319 -11.07031 -10.79690 -10.75223 -10.67773 -10.54471 -10.49945 -10.11549 -9.98764 -9.69603 -9.51503 -9.35277 -9.23728 -8.95112 -8.93746 -8.80952 -7.91260 -6.53102 -5.88454 -2.12621 -0.13494 0.28875 1.17652 2.09174 2.29668 2.44007 2.94827 2.94999 3.22713 3.30210 3.69950 3.77795 4.01657 4.11380 4.15331 4.16337 4.20886 4.33345 4.57038 4.69986 4.85011 5.01303 5.20205 5.26797 5.27406 5.31182 5.32775 5.35813 5.41723 5.43584 5.49133 5.61745 5.65937 5.67694 5.83001 5.85171 6.12105 6.29649 6.35367 6.62852 6.91177 7.33825 7.58333 7.63528 8.08631 8.59714 8.95452 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.009202 B = 0.003418 C = 0.002600 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3042.117989 B = 8190.082747 C =10767.808253 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.520 6.520 2 C 0.570 3.430 3 N -0.702 5.702 4 C 0.117 3.883 5 H 0.111 0.889 6 C -0.165 4.165 7 C 0.120 3.880 8 H 0.110 0.890 9 N -0.712 5.712 10 C 0.606 3.394 11 O -0.492 6.492 12 C -0.037 4.037 13 N -0.510 5.510 14 S 0.440 5.560 15 N -0.584 5.584 16 C 0.379 3.621 17 O -0.620 6.620 18 C -0.151 4.151 19 C -0.103 4.103 20 C -0.067 4.067 21 C -0.100 4.100 22 C -0.053 4.053 23 C 0.245 3.755 24 C -0.069 4.069 25 O -0.594 6.594 26 O -0.465 6.465 27 C 0.089 3.911 28 H 0.398 0.602 29 H 0.104 0.896 30 H 0.079 0.921 31 H 0.392 0.608 32 H 0.081 0.919 33 H 0.114 0.886 34 H 0.153 0.847 35 H 0.171 0.829 36 H 0.176 0.824 37 H 0.346 0.654 38 H 0.073 0.927 39 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.254 -5.676 -12.956 15.089 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 -0.397 6.397 2 C 0.356 3.644 3 N -0.355 5.355 4 C 0.012 3.988 5 H 0.129 0.871 6 C -0.205 4.205 7 C 0.014 3.986 8 H 0.128 0.872 9 N -0.369 5.369 10 C 0.388 3.612 11 O -0.362 6.362 12 C -0.227 4.227 13 N -0.357 5.357 14 S 0.477 5.523 15 N -0.462 5.462 16 C 0.161 3.839 17 O -0.527 6.527 18 C -0.190 4.190 19 C -0.107 4.107 20 C -0.085 4.085 21 C -0.118 4.118 22 C -0.054 4.054 23 C 0.229 3.771 24 C -0.087 4.087 25 O -0.423 6.423 26 O -0.404 6.404 27 C 0.007 3.993 28 H 0.236 0.764 29 H 0.123 0.877 30 H 0.097 0.903 31 H 0.228 0.772 32 H 0.099 0.901 33 H 0.132 0.868 34 H 0.171 0.829 35 H 0.188 0.812 36 H 0.193 0.807 37 H 0.181 0.819 38 H 0.090 0.910 39 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges -5.454 -5.525 -12.587 14.789 hybrid contribution -0.646 -0.320 0.036 0.722 sum -6.100 -5.845 -12.552 15.130 Atomic orbital electron populations 1.90838 1.12869 1.87106 1.48839 1.17748 0.87072 0.82957 0.76587 1.45684 1.10081 1.05039 1.74742 1.22055 0.97014 0.81768 0.97938 0.87117 1.23995 0.98704 1.00093 0.97670 1.21945 0.84020 0.97993 0.94639 0.87168 1.45623 1.23079 1.28438 1.39711 1.17011 0.81056 0.83964 0.79216 1.90843 1.72881 1.23086 1.49420 1.22955 1.01910 0.95310 1.02542 1.72048 1.19378 1.14767 1.29488 1.81572 1.12170 1.33156 1.25413 1.77573 1.29718 1.11760 1.27133 1.20869 0.84491 0.90703 0.87801 1.93969 1.83272 1.22677 1.52810 1.23732 1.00209 0.98190 0.96885 1.19682 0.93047 0.90982 1.06979 1.21681 0.92493 0.99838 0.94528 1.21066 1.01938 0.88623 1.00185 1.23698 0.86909 0.98402 0.96383 1.30550 0.80205 0.60931 1.05414 1.21480 1.04912 0.85789 0.96560 1.93525 1.24492 1.24326 1.99985 1.94979 1.19533 1.28714 1.97128 1.20638 0.93179 0.84441 1.01000 0.76406 0.87720 0.90262 0.77188 0.90068 0.86809 0.82898 0.81182 0.80716 0.81860 0.91008 0.91159 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 90. 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 -0.52 -7.13 15.97 5.32 0.08 -7.05 16 2 C 0.57 6.04 7.77 -12.32 -0.10 5.95 16 3 N -0.70 -6.22 5.07 -53.95 -0.27 -6.49 16 4 C 0.12 1.02 4.30 -67.12 -0.29 0.73 16 5 H 0.11 0.98 7.50 -51.93 -0.39 0.59 16 6 C -0.16 -1.68 7.70 -25.78 -0.20 -1.88 16 7 C 0.12 1.36 4.33 -66.98 -0.29 1.07 16 8 H 0.11 1.41 7.46 -51.92 -0.39 1.02 16 9 N -0.71 -10.02 5.14 -53.93 -0.28 -10.29 16 10 C 0.61 12.41 7.81 -12.48 -0.10 12.31 16 11 O -0.49 -12.10 15.32 -13.01 -0.20 -12.30 16 12 C -0.04 -0.82 6.69 -83.92 -0.56 -1.38 16 13 N -0.51 -9.12 10.83 24.03 0.26 -8.86 16 14 S 0.44 7.82 24.20 -107.50 -2.60 5.22 16 15 N -0.58 -14.56 12.18 28.50 0.35 -14.21 16 16 C 0.38 10.37 8.19 -17.49 -0.14 10.23 16 17 O -0.62 -20.32 17.64 -37.36 -0.66 -20.98 16 18 C -0.15 -1.13 7.58 -25.92 -0.20 -1.32 16 19 C -0.10 -0.95 5.87 -104.97 -0.62 -1.57 16 20 C -0.07 -0.47 9.54 -39.09 -0.37 -0.84 16 21 C -0.10 -0.67 10.02 -39.68 -0.40 -1.07 16 22 C -0.05 -0.50 6.31 -104.22 -0.66 -1.16 16 23 C 0.25 2.94 10.26 -38.85 -0.40 2.55 16 24 C -0.07 -0.73 9.64 -38.92 -0.38 -1.10 16 25 O -0.59 -10.54 18.54 -56.57 -1.05 -11.59 16 26 O -0.47 -7.80 15.05 -56.57 -0.85 -8.65 16 27 C 0.09 1.00 7.74 35.94 0.28 1.27 16 28 H 0.40 3.03 4.20 -40.82 -0.17 2.86 16 29 H 0.10 0.88 8.14 -51.93 -0.42 0.46 16 30 H 0.08 0.98 8.14 -51.93 -0.42 0.56 16 31 H 0.39 4.56 5.64 -40.82 -0.23 4.33 16 32 H 0.08 0.56 8.14 -51.93 -0.42 0.14 16 33 H 0.11 0.62 8.14 -51.93 -0.42 0.20 16 34 H 0.15 0.80 6.39 -52.48 -0.34 0.46 16 35 H 0.17 0.66 8.06 -52.49 -0.42 0.23 16 36 H 0.18 1.91 7.65 -52.49 -0.40 1.51 16 37 H 0.35 5.04 9.30 45.56 0.42 5.47 16 38 H 0.07 0.70 8.14 -51.93 -0.42 0.28 16 39 H 0.07 0.65 8.14 -51.93 -0.42 0.23 16 LS Contribution 358.73 15.07 5.41 5.41 Total: -1.00 -39.01 358.73 -8.68 -47.68 By element: Atomic # 1 Polarization: 22.79 SS G_CDS: -4.45 Total: 18.33 kcal Atomic # 6 Polarization: 28.19 SS G_CDS: -4.41 Total: 23.77 kcal Atomic # 7 Polarization: -39.91 SS G_CDS: 0.06 Total: -39.85 kcal Atomic # 8 Polarization: -57.89 SS G_CDS: -2.67 Total: -60.56 kcal Atomic # 16 Polarization: 7.82 SS G_CDS: -2.60 Total: 5.22 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -39.01 -8.68 -47.68 kcal The number of atoms in the molecule is 39 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. REAL300031910006.mol2 40 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 145.866 kcal (2) G-P(sol) polarization free energy of solvation -39.006 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 106.860 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.676 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.682 kcal (6) G-S(sol) free energy of system = (1) + (5) 98.184 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.01 seconds