Wall clock time and date at job start Mon Jan 13 2020 21:54:16 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 1.21924 * 1 3 3 O 1.21920 * 120.00047 * 2 1 4 4 C 1.50708 * 120.00033 * 180.02562 * 2 1 3 5 5 C 1.50700 * 109.22042 * 359.97438 * 4 2 1 6 6 O 1.21281 * 119.99873 * 255.72385 * 5 4 2 7 7 N 1.34775 * 119.99890 * 75.72649 * 5 4 2 8 8 C 1.39677 * 119.99687 * 185.07515 * 7 5 4 9 9 C 1.37846 * 119.64496 * 213.86213 * 8 7 5 10 10 C 1.40289 * 119.56610 * 179.97438 * 9 8 7 11 11 C 1.40768 * 120.97020 * 180.02562 * 10 9 8 12 12 C 1.35725 * 119.99491 * 180.02562 * 11 10 9 13 13 C 1.40471 * 120.84252 * 0.02562 * 12 11 10 14 Xx 1.56996 * 119.72071 * 180.02562 * 13 12 11 15 14 O 1.42001 * 120.00479 * 179.97438 * 14 13 12 16 15 O 1.42010 * 119.99993 * 359.97278 * 14 13 12 17 16 C 1.38439 * 120.56118 * 359.97438 * 13 12 11 18 17 C 1.40171 * 119.49988 * 0.02562 * 17 13 12 19 18 C 1.40762 * 120.98599 * 179.72333 * 18 17 13 20 19 C 1.35869 * 119.90265 * 179.74896 * 19 18 17 21 20 C 1.52580 * 109.22602 * 119.40168 * 4 2 1 22 21 C 1.53016 * 109.99522 * 191.00637 * 21 4 2 23 22 S 1.81752 * 108.81430 * 296.93855 * 22 21 4 24 23 C 1.81743 * 102.22178 * 53.26824 * 23 22 21 25 24 C 1.52582 * 109.22467 * 240.59737 * 4 2 1 26 25 H 0.96992 * 120.00500 * 5.06665 * 7 5 4 27 26 H 1.07999 * 120.21890 * 359.97438 * 9 8 7 28 27 H 1.07996 * 120.00248 * 359.97438 * 11 10 9 29 28 H 1.07996 * 119.57911 * 179.97438 * 12 11 10 30 29 H 0.96695 * 114.00369 * 180.02562 * 15 14 13 31 30 H 0.96692 * 113.99845 * 180.02562 * 16 14 13 32 31 H 1.08000 * 120.24417 * 179.97438 * 17 13 12 33 32 H 1.08004 * 120.04961 * 0.02562 * 19 18 17 34 33 H 1.08000 * 119.55440 * 180.25412 * 20 19 18 35 34 H 1.09001 * 109.39146 * 311.10496 * 21 4 2 36 35 H 1.08997 * 109.38953 * 70.80723 * 21 4 2 37 36 H 1.09001 * 109.58871 * 177.14297 * 22 21 4 38 37 H 1.09004 * 109.70229 * 56.79769 * 22 21 4 39 38 H 1.09000 * 109.58057 * 186.93313 * 24 23 22 40 39 H 1.09004 * 109.68240 * 66.60485 * 24 23 22 41 40 H 1.08992 * 109.38930 * 289.19345 * 25 4 2 42 41 H 1.08996 * 109.39043 * 48.90198 * 25 4 2 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9728 -1.3052 -0.0006 5 6 0.9885 -2.4463 -0.0005 6 8 0.7890 -3.0749 1.0174 7 7 0.3300 -2.7684 -1.1314 8 6 -0.6585 -3.7548 -1.1071 9 6 -0.8358 -4.5696 -2.2048 10 6 -1.8289 -5.5602 -2.1784 11 6 -2.0351 -6.4088 -3.2825 12 6 -3.0019 -7.3602 -3.2358 13 6 -3.8071 -7.5133 -2.0950 14 8 -5.7345 -8.7833 -0.9189 15 8 -5.1046 -9.4664 -3.1962 16 6 -3.6293 -6.6946 -0.9929 17 6 -2.6364 -5.7056 -1.0207 18 6 -2.4324 -4.8523 0.0801 19 6 -1.4601 -3.9045 0.0314 20 6 2.8365 -1.3861 -1.2558 21 6 3.3944 -2.8018 -1.4166 22 16 4.4751 -3.1702 -0.0025 23 6 3.3952 -2.8038 1.4127 24 6 2.8366 -1.3872 1.2545 25 1 0.5425 -2.3151 -1.9622 26 1 -0.2144 -4.4462 -3.0794 27 1 -1.4246 -6.3022 -4.1669 28 1 -3.1546 -8.0073 -4.0868 29 1 -6.3884 -9.4914 -0.9965 30 1 -5.8108 -10.1178 -3.0869 31 1 -4.2516 -6.8165 -0.1186 32 1 -3.0449 -4.9537 0.9638 33 1 -1.3058 -3.2555 0.8807 34 1 2.2324 -1.1351 -2.1276 35 1 3.6617 -0.6788 -1.1734 36 1 3.9683 -2.8656 -2.3412 37 1 2.5740 -3.5190 -1.4458 38 1 3.9695 -2.8688 2.3368 39 1 2.5734 -3.5193 1.4423 40 1 3.6617 -0.6798 1.1728 41 1 2.2324 -1.1371 2.1266 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850703.mol2 42 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 21:54:16 Heat of formation + Delta-G solvation = -3.943958 kcal Electronic energy + Delta-G solvation = -30265.455406 eV Core-core repulsion = 25857.962163 eV Total energy + Delta-G solvation = -4407.493242 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 347.106 amu Computer time = 5.07 seconds Orbital eigenvalues (eV) -41.34386 -40.41176 -37.92471 -36.80809 -35.08813 -34.60882 -33.11362 -32.65448 -31.98378 -31.42130 -31.20033 -30.40285 -29.01406 -27.55007 -24.02070 -23.68278 -22.87596 -22.62950 -21.83778 -20.31846 -18.79295 -18.20978 -17.32399 -17.01163 -16.52593 -15.95000 -15.71282 -15.47433 -15.11610 -14.61257 -14.45778 -14.39399 -14.28576 -14.14994 -13.83215 -13.74524 -13.59100 -13.57302 -13.04168 -12.91641 -12.89512 -12.61893 -12.55356 -12.26570 -12.09710 -11.93709 -11.68498 -11.45708 -11.11442 -10.77817 -10.23033 -10.09586 -10.06061 -10.04945 -9.77424 -9.29371 -8.94050 -8.80581 -8.15707 -8.07149 -7.95750 -7.68245 -7.33152 -5.29947 -1.99735 -0.22727 0.23610 1.37779 1.98439 2.17957 2.71242 2.87171 3.10948 3.53833 3.79535 3.95166 4.13666 4.22039 4.50572 4.59817 4.66792 4.80984 4.87493 4.97178 5.04468 5.13182 5.18438 5.26042 5.31030 5.37764 5.41277 5.51017 5.53187 5.65903 5.67622 5.74421 5.80435 5.94052 5.99165 6.04699 6.14657 6.21063 6.24949 6.34050 6.52749 6.59903 6.71449 7.39817 7.49005 7.66854 8.27529 10.05341 10.42075 Molecular weight = 347.11amu Principal moments of inertia in cm(-1) A = 0.017589 B = 0.002881 C = 0.002749 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1591.530764 B = 9717.884140 C =10184.458332 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 0.515 3.485 3 O -0.670 6.670 4 C -0.156 4.156 5 C 0.561 3.439 6 O -0.525 6.525 7 N -0.666 5.666 8 C 0.208 3.792 9 C -0.159 4.159 10 C -0.026 4.026 11 C -0.058 4.058 12 C -0.114 4.114 13 C 0.316 3.684 14 O -0.686 6.686 15 O -0.687 6.687 16 C -0.076 4.076 17 C -0.042 4.042 18 C -0.078 4.078 19 C -0.089 4.089 20 C -0.099 4.099 21 C -0.087 4.087 22 S -0.283 6.283 23 C -0.092 4.092 24 C -0.078 4.078 25 H 0.415 0.585 26 H 0.143 0.857 27 H 0.169 0.831 28 H 0.170 0.830 29 H 0.330 0.670 30 H 0.329 0.671 31 H 0.176 0.824 32 H 0.145 0.855 33 H 0.154 0.846 34 H 0.071 0.929 35 H 0.095 0.905 36 H 0.105 0.895 37 H 0.078 0.922 38 H 0.099 0.901 39 H 0.111 0.889 40 H 0.085 0.915 41 H 0.076 0.924 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.057 -10.562 -6.022 12.204 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 -0.595 6.595 2 C 0.347 3.653 3 O -0.584 6.584 4 C -0.161 4.161 5 C 0.353 3.647 6 O -0.401 6.401 7 N -0.309 5.309 8 C 0.110 3.890 9 C -0.181 4.181 10 C -0.026 4.026 11 C -0.076 4.076 12 C -0.132 4.132 13 C 0.306 3.694 14 O -0.515 6.515 15 O -0.516 6.516 16 C -0.093 4.093 17 C -0.043 4.043 18 C -0.096 4.096 19 C -0.109 4.109 20 C -0.138 4.138 21 C -0.235 4.235 22 S -0.058 6.058 23 C -0.240 4.240 24 C -0.118 4.118 25 H 0.252 0.748 26 H 0.161 0.839 27 H 0.186 0.814 28 H 0.187 0.813 29 H 0.164 0.836 30 H 0.163 0.837 31 H 0.193 0.807 32 H 0.163 0.837 33 H 0.172 0.828 34 H 0.090 0.910 35 H 0.113 0.887 36 H 0.123 0.877 37 H 0.096 0.904 38 H 0.117 0.883 39 H 0.129 0.871 40 H 0.103 0.897 41 H 0.094 0.906 Dipole moment (debyes) X Y Z Total from point charges 2.919 -9.836 -5.274 11.537 hybrid contribution -2.691 -1.301 -0.361 3.010 sum 0.229 -11.137 -5.635 12.484 Atomic orbital electron populations 1.90725 1.16986 1.89658 1.62092 1.17585 0.86023 0.84525 0.77125 1.90702 1.73760 1.32208 1.61690 1.22455 0.96589 0.99879 0.97212 1.20698 0.80044 0.82369 0.81629 1.90517 1.65315 1.52342 1.31924 1.43766 1.36028 1.37288 1.13819 1.18002 0.88112 0.88407 0.94452 1.20793 1.01054 0.95988 1.00222 1.18010 0.95581 0.96052 0.92995 1.20952 0.95437 0.92157 0.99010 1.21024 0.93294 1.00232 0.98601 1.28230 0.72765 0.72892 0.95483 1.93506 1.57753 1.55564 1.44656 1.93509 1.56295 1.57087 1.44699 1.21737 0.97426 0.90929 0.99234 1.17600 0.95004 0.95744 0.95926 1.20901 0.97916 0.93792 0.97003 1.21238 0.92389 0.98313 0.98930 1.21544 1.00379 0.95196 0.96664 1.23596 1.01260 0.99987 0.98703 1.86487 1.26644 1.89055 1.03565 1.23954 1.01401 1.01847 0.96787 1.21250 0.99037 0.94808 0.96681 0.74771 0.83924 0.81372 0.81263 0.83599 0.83689 0.80717 0.83733 0.82827 0.91045 0.88671 0.87661 0.90373 0.88307 0.87125 0.89654 0.90570 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 56. 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 -20.66 16.91 -20.23 -0.34 -21.01 16 2 C 0.52 14.24 6.60 36.01 0.24 14.47 16 3 O -0.67 -20.71 17.76 -20.23 -0.36 -21.07 16 4 C -0.16 -3.21 0.60 -157.24 -0.09 -3.30 16 5 C 0.56 10.62 3.55 -10.99 -0.04 10.58 16 6 O -0.52 -10.45 11.36 5.56 0.06 -10.38 16 7 N -0.67 -10.27 4.32 -9.88 -0.04 -10.32 16 8 C 0.21 2.78 6.25 -83.75 -0.52 2.26 16 9 C -0.16 -1.55 9.69 -38.95 -0.38 -1.93 16 10 C -0.03 -0.23 5.74 -106.77 -0.61 -0.85 16 11 C -0.06 -0.39 9.73 -39.53 -0.38 -0.78 16 12 C -0.11 -0.99 9.65 -39.64 -0.38 -1.37 16 13 C 0.32 3.73 9.78 -38.67 -0.38 3.35 16 14 O -0.69 -12.23 17.19 -57.73 -0.99 -13.22 16 15 O -0.69 -12.01 17.20 -57.73 -0.99 -13.01 16 16 C -0.08 -0.78 9.49 -38.78 -0.37 -1.15 16 17 C -0.04 -0.42 5.74 -106.82 -0.61 -1.04 16 18 C -0.08 -0.84 9.74 -39.48 -0.38 -1.23 16 19 C -0.09 -1.24 8.55 -39.76 -0.34 -1.58 16 20 C -0.10 -1.66 4.08 -26.94 -0.11 -1.77 16 21 C -0.09 -1.20 6.13 37.17 0.23 -0.97 16 22 S -0.28 -4.35 22.33 -107.50 -2.40 -6.75 16 23 C -0.09 -1.52 6.07 37.21 0.23 -1.30 16 24 C -0.08 -1.53 4.23 -26.89 -0.11 -1.64 16 25 H 0.41 5.66 7.48 -40.82 -0.31 5.35 16 26 H 0.14 0.97 8.06 -52.49 -0.42 0.54 16 27 H 0.17 0.55 8.06 -52.49 -0.42 0.13 16 28 H 0.17 1.37 7.73 -52.49 -0.41 0.97 16 29 H 0.33 4.92 8.90 45.56 0.41 5.33 16 30 H 0.33 4.83 8.90 45.56 0.41 5.24 16 31 H 0.18 1.74 7.73 -52.49 -0.41 1.33 16 32 H 0.14 1.24 8.06 -52.48 -0.42 0.81 16 33 H 0.15 2.55 6.40 -52.49 -0.34 2.22 16 34 H 0.07 1.10 7.23 -51.93 -0.38 0.73 16 35 H 0.09 1.70 8.06 -51.93 -0.42 1.28 16 36 H 0.11 1.18 8.14 -51.93 -0.42 0.76 16 37 H 0.08 1.04 6.22 -51.93 -0.32 0.72 16 38 H 0.10 1.45 8.14 -51.93 -0.42 1.03 16 39 H 0.11 1.96 5.17 -51.93 -0.27 1.69 16 40 H 0.08 1.67 8.06 -51.93 -0.42 1.26 16 41 H 0.08 1.58 8.08 -51.93 -0.42 1.16 16 LS Contribution 353.12 15.07 5.32 5.32 Total: -1.00 -39.38 353.12 -8.76 -48.14 By element: Atomic # 1 Polarization: 35.52 SS G_CDS: -4.98 Total: 30.54 kcal Atomic # 6 Polarization: 15.79 SS G_CDS: -4.03 Total: 11.76 kcal Atomic # 7 Polarization: -10.27 SS G_CDS: -0.04 Total: -10.32 kcal Atomic # 8 Polarization: -76.06 SS G_CDS: -2.62 Total: -78.69 kcal Atomic # 16 Polarization: -4.35 SS G_CDS: -2.40 Total: -6.75 kcal Total LS contribution 5.32 Total: 5.32 kcal Total: -39.38 -8.76 -48.14 kcal The number of atoms in the molecule is 41 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. REAL300009850703.mol2 42 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 44.193 kcal (2) G-P(sol) polarization free energy of solvation -39.380 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 4.813 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.757 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.137 kcal (6) G-S(sol) free energy of system = (1) + (5) -3.944 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.07 seconds