Wall clock time and date at job start Mon Jan 13 2020 22:17:56 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 1.21917 * 1 3 3 O 1.21925 * 120.00068 * 2 1 4 4 C 1.50697 * 120.00173 * 180.02562 * 2 1 3 5 5 C 1.50704 * 109.21860 * 359.97438 * 4 2 1 6 6 O 1.21286 * 119.99541 * 246.01040 * 5 4 2 7 7 N 1.34773 * 120.00401 * 66.01737 * 5 4 2 8 8 C 1.46920 * 120.63509 * 173.47178 * 7 5 4 9 9 C 1.53189 * 108.77603 * 126.41049 * 8 7 5 10 10 C 1.53043 * 109.31135 * 54.64058 * 9 8 7 11 11 C 1.52997 * 109.46166 * 178.61365 * 10 9 8 12 Xx 1.56999 * 109.47273 * 184.99546 * 11 10 9 13 12 O 1.41996 * 120.00150 * 0.02562 * 12 11 10 14 13 O 1.42006 * 119.99835 * 179.97438 * 12 11 10 15 14 C 1.53040 * 109.53560 * 298.63310 * 10 9 8 16 15 C 1.46929 * 120.62668 * 353.49580 * 7 5 4 17 16 C 1.52586 * 109.22920 * 119.39959 * 4 2 1 18 17 C 1.53015 * 109.99558 * 191.00378 * 17 4 2 19 18 S 1.81749 * 108.81740 * 296.93966 * 18 17 4 20 19 C 1.81746 * 102.21893 * 53.26950 * 19 18 17 21 20 C 1.52584 * 109.22680 * 240.59628 * 4 2 1 22 21 H 1.09007 * 109.58463 * 6.62421 * 8 7 5 23 22 H 1.09000 * 109.70563 * 246.27296 * 8 7 5 24 23 H 1.08993 * 109.49799 * 294.68597 * 9 8 7 25 24 H 1.09003 * 109.49424 * 174.58664 * 9 8 7 26 25 H 1.09000 * 109.46419 * 58.64750 * 10 9 8 27 26 H 1.08999 * 109.46820 * 304.99872 * 11 10 9 28 27 H 1.09005 * 109.47009 * 64.99418 * 11 10 9 29 28 H 0.96699 * 114.00323 * 180.02562 * 13 12 11 30 29 H 0.96701 * 113.99778 * 180.02562 * 14 12 11 31 30 H 1.09000 * 109.49896 * 181.31972 * 15 10 9 32 31 H 1.09001 * 109.49735 * 301.41323 * 15 10 9 33 32 H 1.08998 * 109.58625 * 353.37038 * 16 7 5 34 33 H 1.08998 * 109.58830 * 113.79984 * 16 7 5 35 34 H 1.08993 * 109.38562 * 311.10849 * 17 4 2 36 35 H 1.08997 * 109.38786 * 70.80874 * 17 4 2 37 36 H 1.09001 * 109.58775 * 177.13878 * 18 17 4 38 37 H 1.09006 * 109.69740 * 56.80427 * 18 17 4 39 38 H 1.09003 * 109.57327 * 186.92901 * 20 19 18 40 39 H 1.08994 * 109.68368 * 66.60730 * 20 19 18 41 40 H 1.08993 * 109.39421 * 289.18975 * 21 4 2 42 41 H 1.09000 * 109.38911 * 48.89990 * 21 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 0.9884 -2.4462 -0.0005 6 8 0.9161 -3.1845 0.9591 7 7 0.1885 -2.6465 -1.0666 8 6 -0.6732 -3.8339 -1.1434 9 6 -2.1139 -3.3817 -1.4016 10 6 -2.1507 -2.4967 -2.6496 11 6 -3.5932 -2.0713 -2.9305 12 8 -2.4607 -1.0501 -5.0246 13 8 -4.8892 -0.7682 -4.7562 14 6 -1.2878 -1.2535 -2.4210 15 6 0.1622 -1.6816 -2.1743 16 6 2.8365 -1.3861 -1.2558 17 6 3.3944 -2.8018 -1.4166 18 16 4.4751 -3.1701 -0.0025 19 6 3.3951 -2.8037 1.4127 20 6 2.8365 -1.3871 1.2545 21 1 -0.6252 -4.3818 -0.2023 22 1 -0.3406 -4.4773 -1.9580 23 1 -2.4769 -2.8161 -0.5435 24 1 -2.7471 -4.2553 -1.5563 25 1 -1.7642 -3.0550 -3.5023 26 1 -4.2247 -2.9564 -3.0065 27 1 -3.9503 -1.4389 -2.1177 28 1 -2.5949 -0.5478 -5.8399 29 1 -4.8239 -0.2897 -5.5939 30 1 -1.3332 -0.6123 -3.3012 31 1 -1.6587 -0.7078 -1.5533 32 1 0.7614 -0.8092 -1.9133 33 1 0.5638 -2.1473 -3.0742 34 1 2.2323 -1.1351 -2.1275 35 1 3.6617 -0.6787 -1.1734 36 1 3.9682 -2.8656 -2.3411 37 1 2.5739 -3.5189 -1.4458 38 1 3.9695 -2.8687 2.3368 39 1 2.5734 -3.5191 1.4423 40 1 3.6617 -0.6797 1.1728 41 1 2.2323 -1.1370 2.1266 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850773.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 22:17:56 Heat of formation + Delta-G solvation = -66.923436 kcal Electronic energy + Delta-G solvation = -27568.524464 eV Core-core repulsion = 23616.581832 eV Total energy + Delta-G solvation = -3951.942632 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.137 amu Computer time = 2.01 seconds Orbital eigenvalues (eV) -40.76368 -38.26932 -37.14371 -34.82390 -34.08257 -32.54076 -31.56057 -31.19335 -30.92535 -30.71198 -28.40041 -27.21329 -23.68639 -23.57829 -22.41995 -21.47423 -20.45605 -19.35869 -18.21801 -16.59504 -16.23249 -15.54325 -15.25398 -15.10673 -14.62358 -14.34797 -14.30299 -14.04447 -13.85029 -13.61819 -13.45628 -13.32019 -13.17462 -13.04600 -12.70690 -12.45074 -12.23351 -12.12754 -11.98034 -11.70045 -11.51117 -11.35951 -11.16654 -10.85467 -10.74749 -10.44386 -9.74994 -9.59410 -9.56886 -9.50845 -8.82359 -8.54257 -8.28498 -7.90275 -7.76473 -7.49040 -7.13444 -4.92026 -1.27621 2.20188 2.91670 3.15556 3.36273 3.68807 3.93811 4.10244 4.35677 4.64974 4.85151 4.88580 4.96359 5.13245 5.19239 5.21484 5.36138 5.41960 5.50612 5.57011 5.61390 5.69239 5.75028 5.77204 5.80610 5.90828 5.93673 6.13895 6.29610 6.31449 6.40135 6.47981 6.53714 6.69213 6.72283 6.78781 6.97791 7.80279 7.92584 8.09781 8.69289 10.19688 10.58431 Molecular weight = 303.14amu Principal moments of inertia in cm(-1) A = 0.020792 B = 0.005384 C = 0.005089 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1346.377956 B = 5199.042742 C = 5500.978489 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.676 6.676 2 C 0.513 3.487 3 O -0.675 6.675 4 C -0.159 4.159 5 C 0.563 3.437 6 O -0.556 6.556 7 N -0.603 5.603 8 C 0.119 3.881 9 C -0.113 4.113 10 C -0.144 4.144 11 C 0.391 3.609 12 O -0.698 6.698 13 O -0.750 6.750 14 C -0.133 4.133 15 C 0.114 3.886 16 C -0.107 4.107 17 C -0.077 4.077 18 S -0.295 6.295 19 C -0.098 4.098 20 C -0.075 4.075 21 H 0.101 0.899 22 H 0.068 0.932 23 H 0.088 0.912 24 H 0.085 0.915 25 H 0.117 0.883 26 H 0.135 0.865 27 H 0.140 0.860 28 H 0.324 0.676 29 H 0.323 0.677 30 H 0.105 0.895 31 H 0.093 0.907 32 H 0.113 0.887 33 H 0.054 0.946 34 H 0.082 0.918 35 H 0.087 0.913 36 H 0.100 0.900 37 H 0.076 0.924 38 H 0.091 0.909 39 H 0.128 0.872 40 H 0.079 0.921 41 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.298 -11.670 -2.896 12.241 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 -0.592 6.592 2 C 0.346 3.654 3 O -0.589 6.589 4 C -0.165 4.165 5 C 0.355 3.645 6 O -0.436 6.436 7 N -0.335 5.335 8 C -0.004 4.004 9 C -0.151 4.151 10 C -0.163 4.163 11 C 0.349 3.651 12 O -0.529 6.529 13 O -0.580 6.580 14 C -0.171 4.171 15 C -0.008 4.008 16 C -0.145 4.145 17 C -0.225 4.225 18 S -0.070 6.070 19 C -0.245 4.245 20 C -0.115 4.115 21 H 0.120 0.880 22 H 0.086 0.914 23 H 0.106 0.894 24 H 0.103 0.897 25 H 0.135 0.865 26 H 0.153 0.847 27 H 0.158 0.842 28 H 0.158 0.842 29 H 0.156 0.844 30 H 0.123 0.877 31 H 0.112 0.888 32 H 0.131 0.869 33 H 0.072 0.928 34 H 0.100 0.900 35 H 0.106 0.894 36 H 0.118 0.882 37 H 0.095 0.905 38 H 0.110 0.890 39 H 0.145 0.855 40 H 0.097 0.903 41 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges -1.414 -12.843 -1.062 12.965 hybrid contribution -1.198 1.074 -1.616 2.280 sum -2.612 -11.769 -2.678 12.349 Atomic orbital electron populations 1.90664 1.16856 1.89720 1.61954 1.17586 0.86135 0.84697 0.76984 1.90699 1.73856 1.32656 1.61668 1.22311 0.96710 1.00720 0.96718 1.20396 0.79993 0.83678 0.80476 1.90362 1.70132 1.49359 1.33776 1.47867 1.41812 1.22914 1.20910 1.21392 0.87329 0.88299 1.03356 1.22059 1.00015 0.98449 0.94596 1.22517 0.93561 1.00771 0.99413 1.31957 0.99218 0.85905 0.48051 1.93441 1.37986 1.78724 1.42727 1.93438 1.43999 1.79408 1.41193 1.22182 0.94536 0.95207 1.05173 1.21990 0.97716 0.93551 0.87552 1.21821 1.00310 0.95024 0.97374 1.23459 1.00796 1.00227 0.98035 1.86345 1.27215 1.89219 1.04216 1.24209 1.01734 1.02614 0.95975 1.21189 0.98821 0.94777 0.96679 0.88036 0.91397 0.89357 0.89684 0.86511 0.84678 0.84241 0.84160 0.84389 0.87691 0.88812 0.86906 0.92773 0.89974 0.89395 0.88174 0.90533 0.89031 0.85470 0.90278 0.91156 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 22. 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 -19.97 13.96 -20.22 -0.28 -20.25 16 2 C 0.51 14.51 5.00 36.00 0.18 14.69 16 3 O -0.67 -21.52 17.76 -20.23 -0.36 -21.88 16 4 C -0.16 -3.57 0.42 -157.24 -0.07 -3.63 16 5 C 0.56 11.67 3.86 -10.98 -0.04 11.63 16 6 O -0.56 -12.07 12.56 5.55 0.07 -12.00 16 7 N -0.60 -10.28 2.57 -172.77 -0.44 -10.72 16 8 C 0.12 1.46 6.44 -3.72 -0.02 1.44 16 9 C -0.11 -0.99 5.36 -26.61 -0.14 -1.14 16 10 C -0.14 -1.48 1.86 -90.58 -0.17 -1.65 16 11 C 0.39 3.41 9.01 37.16 0.33 3.74 16 12 O -0.70 -12.62 14.55 -57.73 -0.84 -13.46 16 13 O -0.75 -14.56 17.78 -57.73 -1.03 -15.58 16 14 C -0.13 -2.11 5.06 -26.61 -0.13 -2.24 16 15 C 0.11 1.97 3.77 -3.71 -0.01 1.95 16 16 C -0.11 -2.07 4.10 -26.94 -0.11 -2.18 16 17 C -0.08 -1.27 6.15 37.17 0.23 -1.04 16 18 S -0.30 -5.16 22.33 -107.50 -2.40 -7.56 16 19 C -0.10 -1.82 6.06 37.21 0.23 -1.59 16 20 C -0.08 -1.62 4.30 -26.89 -0.12 -1.73 16 21 H 0.10 1.33 7.00 -51.93 -0.36 0.97 16 22 H 0.07 0.68 8.14 -51.93 -0.42 0.26 16 23 H 0.09 0.88 8.14 -51.93 -0.42 0.46 16 24 H 0.08 0.39 8.14 -51.93 -0.42 -0.03 16 25 H 0.12 1.19 8.03 -51.93 -0.42 0.77 16 26 H 0.14 0.51 8.14 -51.93 -0.42 0.08 16 27 H 0.14 0.94 8.14 -51.93 -0.42 0.51 16 28 H 0.32 5.39 8.90 45.56 0.41 5.80 16 29 H 0.32 5.64 8.90 45.56 0.41 6.04 16 30 H 0.10 1.86 5.86 -51.93 -0.30 1.55 16 31 H 0.09 1.75 6.91 -51.93 -0.36 1.39 16 32 H 0.11 2.41 2.97 -51.93 -0.15 2.25 16 33 H 0.05 0.81 8.11 -51.93 -0.42 0.39 16 34 H 0.08 1.54 4.81 -51.93 -0.25 1.29 16 35 H 0.09 1.79 8.06 -51.93 -0.42 1.37 16 36 H 0.10 1.42 8.14 -51.93 -0.42 1.00 16 37 H 0.08 1.26 6.63 -51.92 -0.34 0.92 16 38 H 0.09 1.52 8.14 -51.93 -0.42 1.10 16 39 H 0.13 2.52 4.79 -52.51 -0.25 2.27 16 40 H 0.08 1.72 8.06 -51.93 -0.42 1.30 16 41 H 0.07 1.60 8.09 -51.93 -0.42 1.18 16 LS Contribution 317.02 15.07 4.78 4.78 Total: -1.00 -40.93 317.02 -6.62 -47.56 By element: Atomic # 1 Polarization: 37.14 SS G_CDS: -6.27 Total: 30.87 kcal Atomic # 6 Polarization: 18.10 SS G_CDS: 0.15 Total: 18.25 kcal Atomic # 7 Polarization: -10.28 SS G_CDS: -0.44 Total: -10.72 kcal Atomic # 8 Polarization: -80.73 SS G_CDS: -2.44 Total: -83.17 kcal Atomic # 16 Polarization: -5.16 SS G_CDS: -2.40 Total: -7.56 kcal Total LS contribution 4.78 Total: 4.78 kcal Total: -40.93 -6.62 -47.56 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. REAL300009850773.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 -19.364 kcal (2) G-P(sol) polarization free energy of solvation -40.935 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -60.299 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.625 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.560 kcal (6) G-S(sol) free energy of system = (1) + (5) -66.923 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.01 seconds