Wall clock time and date at job start Wed Jan 15 2020 13:53:31 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 1.21594 * 1 3 3 N 1.34769 * 120.00249 * 2 1 4 4 C 1.46505 * 119.99853 * 0.02562 * 3 2 1 5 5 H 1.09001 * 110.64316 * 328.13372 * 4 3 2 6 6 C 1.55161 * 110.71956 * 204.99598 * 4 3 2 7 7 C 1.54908 * 101.58158 * 206.13442 * 6 4 3 8 8 N 1.47416 * 104.83209 * 37.01129 * 7 6 4 9 9 C 1.34775 * 125.64962 * 155.83018 * 8 7 6 10 10 O 1.21557 * 120.00043 * 354.25691 * 9 8 7 11 11 C 1.47861 * 120.00492 * 174.26340 * 9 8 7 12 12 C 1.39729 * 120.12230 * 7.18671 * 11 9 8 13 13 C 1.38064 * 120.22953 * 179.97438 * 12 11 9 14 14 C 1.38145 * 120.27022 * 359.97438 * 13 12 11 15 15 C 1.39606 * 119.88923 * 0.02562 * 14 13 12 16 16 C 1.38843 * 120.26099 * 359.74118 * 15 14 13 17 Xx 1.57054 * 106.89433 * 179.97438 * 15 14 13 18 17 O 1.41995 * 126.47740 * 179.97438 * 17 15 14 19 18 O 1.42095 * 107.04949 * 0.02562 * 17 15 14 20 19 C 1.42641 * 108.81853 * 359.97438 * 19 17 15 21 20 C 1.47024 * 108.70687 * 335.86941 * 8 7 6 22 21 C 1.47516 * 119.99633 * 180.02562 * 2 1 3 23 22 N 1.31175 * 122.57469 * 180.02562 * 22 2 1 24 23 S 1.56199 * 108.92941 * 179.97438 * 23 22 2 25 24 N 1.69335 * 97.40108 * 359.97438 * 24 23 22 26 25 C 1.30920 * 106.30363 * 0.02562 * 25 24 23 27 26 O 1.35786 * 123.74034 * 179.97438 * 26 25 24 28 27 H 0.96995 * 120.00131 * 180.02562 * 3 2 1 29 28 H 1.09002 * 111.00030 * 324.21005 * 6 4 3 30 29 H 1.08997 * 111.00226 * 88.01844 * 6 4 3 31 30 H 1.09002 * 110.36244 * 155.84910 * 7 6 4 32 31 H 1.08997 * 110.36516 * 278.05977 * 7 6 4 33 32 H 1.08001 * 119.88372 * 359.97438 * 12 11 9 34 33 H 1.07991 * 119.86353 * 180.02562 * 13 12 11 35 34 H 1.07996 * 120.19894 * 180.28201 * 16 15 14 36 35 H 0.96700 * 114.00464 * 180.02562 * 18 17 15 37 36 H 1.09000 * 109.50083 * 240.00809 * 20 19 17 38 37 H 1.09003 * 109.50034 * 119.98928 * 20 19 17 39 38 H 1.08999 * 109.88518 * 241.64574 * 21 8 7 40 39 H 1.08997 * 109.88471 * 120.47961 * 21 8 7 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 1.2159 0.0000 0.0000 3 7 1.8898 1.1671 0.0000 4 6 1.1573 2.4359 0.0006 5 1 0.2148 2.3357 -0.5376 6 6 2.0217 3.5691 -0.6127 7 6 1.4245 4.8224 0.0744 8 7 1.1057 4.3851 1.4456 9 6 1.0046 5.1887 2.5228 10 8 1.2841 6.3681 2.4297 11 6 0.5539 4.6359 3.8180 12 6 0.3763 3.2582 3.9687 13 6 -0.0440 2.7396 5.1773 14 6 -0.2915 3.5784 6.2466 15 6 -0.1167 4.9562 6.1051 16 6 0.3103 5.4867 4.8951 17 8 -0.4437 6.9903 7.8051 18 8 -0.8474 4.5489 8.3622 19 6 -0.7490 3.3132 7.6564 20 6 0.9171 2.9270 1.4437 21 6 1.9534 -1.2776 -0.0006 22 7 3.2639 -1.3366 -0.0001 23 16 3.7036 -2.8354 -0.0003 24 7 2.1537 -3.5174 -0.0002 25 6 1.3112 -2.5154 -0.0007 26 8 -0.0384 -2.6647 -0.0013 27 1 2.8598 1.1671 -0.0004 28 1 3.0726 3.4437 -0.3516 29 1 1.8931 3.6169 -1.6940 30 1 2.1569 5.6294 0.0941 31 1 0.5206 5.1440 -0.4429 32 1 0.5684 2.5967 3.1369 33 1 -0.1790 1.6738 5.2873 34 1 0.4496 6.5523 4.7881 35 1 -0.7032 7.1922 8.7145 36 1 -1.7240 2.8264 7.6373 37 1 -0.0292 2.6650 8.1563 38 1 -0.0994 2.6843 1.7535 39 1 1.6341 2.4596 2.1186 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 REAL300032273049.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 13:53:31 Heat of formation + Delta-G solvation = 94.789498 kcal Electronic energy + Delta-G solvation = -31207.130595 eV Core-core repulsion = 26479.414883 eV Total energy + Delta-G solvation = -4727.715712 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 = 6.81 seconds Orbital eigenvalues (eV) -41.35969 -39.93535 -39.29588 -38.21556 -37.21699 -35.36226 -34.24265 -32.75034 -32.30256 -32.15293 -31.91108 -30.52100 -30.05746 -28.92969 -26.72756 -25.68489 -24.20943 -23.24466 -22.05489 -21.75775 -20.57909 -20.40212 -19.10404 -17.86020 -17.64755 -17.20157 -16.79537 -16.51294 -16.36477 -15.65678 -15.45388 -15.15293 -15.05289 -14.84893 -14.78064 -14.51438 -14.12637 -13.83101 -13.75616 -13.65800 -13.54250 -13.15848 -12.95463 -12.86958 -12.62732 -12.25890 -12.20842 -11.57033 -11.49645 -11.23255 -10.73346 -10.63361 -10.58990 -10.55634 -10.21675 -10.04102 -9.58230 -9.40366 -9.20268 -9.17748 -9.08502 -8.96914 -8.63791 -7.66366 -6.49267 -5.91109 -2.25887 -0.18191 0.22265 1.34490 2.04116 2.25359 2.50796 2.88082 3.13606 3.29479 3.32946 3.63180 3.65598 3.85434 4.07034 4.09127 4.13580 4.18385 4.45138 4.56840 4.69769 4.73792 4.83709 4.96627 5.06019 5.16114 5.21927 5.22530 5.29535 5.31628 5.35611 5.39255 5.46916 5.54721 5.60012 5.70937 5.83176 5.92039 6.18700 6.48629 6.57219 6.85746 7.14568 7.51705 7.68497 8.29721 8.64884 9.20846 Molecular weight = 362.09amu Principal moments of inertia in cm(-1) A = 0.011030 B = 0.002665 C = 0.002294 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2537.903941 B =10504.227869 C =12203.285864 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.498 6.498 2 C 0.607 3.393 3 N -0.722 5.722 4 C 0.139 3.861 5 H 0.114 0.886 6 C -0.140 4.140 7 C 0.110 3.890 8 N -0.605 5.605 9 C 0.583 3.417 10 O -0.525 6.525 11 C -0.097 4.097 12 C -0.105 4.105 13 C -0.099 4.099 14 C -0.052 4.052 15 C 0.246 3.754 16 C -0.069 4.069 17 O -0.574 6.574 18 O -0.450 6.450 19 C 0.086 3.914 20 C 0.065 3.935 21 C -0.053 4.053 22 N -0.500 5.500 23 S 0.414 5.586 24 N -0.594 5.594 25 C 0.382 3.618 26 O -0.646 6.646 27 H 0.408 0.592 28 H 0.086 0.914 29 H 0.098 0.902 30 H 0.089 0.911 31 H 0.080 0.920 32 H 0.188 0.812 33 H 0.172 0.828 34 H 0.176 0.824 35 H 0.350 0.650 36 H 0.076 0.924 37 H 0.076 0.924 38 H 0.093 0.907 39 H 0.090 0.910 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.970 12.662 2.344 13.803 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 -0.369 6.369 2 C 0.389 3.611 3 N -0.378 5.378 4 C 0.032 3.968 5 H 0.132 0.868 6 C -0.179 4.179 7 C -0.012 4.012 8 N -0.339 5.339 9 C 0.371 3.629 10 O -0.402 6.402 11 C -0.100 4.100 12 C -0.122 4.122 13 C -0.117 4.117 14 C -0.053 4.053 15 C 0.231 3.769 16 C -0.088 4.088 17 O -0.405 6.405 18 O -0.390 6.390 19 C 0.004 3.996 20 C -0.058 4.058 21 C -0.244 4.244 22 N -0.347 5.347 23 S 0.453 5.547 24 N -0.470 5.470 25 C 0.165 3.835 26 O -0.553 6.553 27 H 0.244 0.756 28 H 0.105 0.895 29 H 0.116 0.884 30 H 0.107 0.893 31 H 0.098 0.902 32 H 0.204 0.796 33 H 0.189 0.811 34 H 0.194 0.806 35 H 0.187 0.813 36 H 0.094 0.906 37 H 0.093 0.907 38 H 0.111 0.889 39 H 0.108 0.892 Dipole moment (debyes) X Y Z Total from point charges 5.496 12.441 1.878 13.730 hybrid contribution -1.075 1.243 1.107 1.981 sum 4.422 13.684 2.984 14.687 Atomic orbital electron populations 1.90832 1.12553 1.86253 1.47278 1.17092 0.86466 0.81576 0.75921 1.45841 1.10470 1.03884 1.77609 1.21863 0.97815 0.83514 0.93601 0.86834 1.23145 1.00315 0.92907 1.01507 1.22318 1.01099 0.97632 0.80166 1.48158 1.69376 1.07903 1.08458 1.17360 0.78134 0.85289 0.82094 1.90845 1.49722 1.15416 1.84188 1.19615 1.05403 0.92454 0.92518 1.23277 0.93824 0.95174 0.99939 1.21193 0.99246 1.01169 0.90085 1.23612 0.96848 0.86437 0.98383 1.30525 1.03913 0.74316 0.68175 1.21489 0.95963 1.04655 0.86680 1.93520 1.92930 1.22719 1.31345 1.94958 1.91281 1.17145 1.35602 1.20721 1.00088 0.92615 0.86169 1.23233 1.02734 0.79937 0.99939 1.22847 0.88103 0.98105 1.15365 1.72095 1.17238 1.27928 1.17449 1.81572 1.20931 0.90066 1.62171 1.77557 0.98100 1.26028 1.45319 1.20860 0.93527 0.84478 0.84660 1.93954 1.02448 1.90969 1.67947 0.75616 0.89524 0.88354 0.89284 0.90197 0.79571 0.81066 0.80631 0.81344 0.90625 0.90679 0.88882 0.89248 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 78. 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 -0.50 -11.66 15.36 -13.01 -0.20 -11.86 16 2 C 0.61 12.09 7.81 -12.48 -0.10 11.99 16 3 N -0.72 -9.62 5.10 -53.07 -0.27 -9.89 16 4 C 0.14 1.38 3.32 -66.09 -0.22 1.17 16 5 H 0.11 1.28 7.55 -51.93 -0.39 0.88 16 6 C -0.14 -0.96 6.71 -24.58 -0.17 -1.12 16 7 C 0.11 0.81 6.94 -2.53 -0.02 0.79 16 8 N -0.61 -5.41 3.33 -176.07 -0.59 -6.00 16 9 C 0.58 6.24 7.81 -12.32 -0.10 6.15 16 10 O -0.52 -7.14 16.60 5.32 0.09 -7.05 16 11 C -0.10 -0.91 5.87 -104.97 -0.62 -1.53 16 12 C -0.11 -0.83 8.61 -39.09 -0.34 -1.17 16 13 C -0.10 -0.73 10.02 -39.68 -0.40 -1.13 16 14 C -0.05 -0.50 6.31 -104.21 -0.66 -1.15 16 15 C 0.25 2.85 10.26 -38.85 -0.40 2.45 16 16 C -0.07 -0.71 9.63 -38.93 -0.38 -1.09 16 17 O -0.57 -9.46 18.54 -56.57 -1.05 -10.51 16 18 O -0.45 -7.20 15.05 -56.57 -0.85 -8.05 16 19 C 0.09 0.94 7.74 35.94 0.28 1.21 16 20 C 0.07 0.57 4.62 -3.06 -0.01 0.56 16 21 C -0.05 -1.22 6.69 -83.91 -0.56 -1.78 16 22 N -0.50 -9.86 10.83 24.02 0.26 -9.60 16 23 S 0.41 8.13 24.20 -107.50 -2.60 5.53 16 24 N -0.59 -15.55 12.18 28.49 0.35 -15.21 16 25 C 0.38 10.80 8.19 -17.49 -0.14 10.65 16 26 O -0.65 -21.54 17.64 -37.36 -0.66 -22.20 16 27 H 0.41 4.84 8.05 -40.82 -0.33 4.51 16 28 H 0.09 0.55 8.01 -51.93 -0.42 0.13 16 29 H 0.10 0.56 8.14 -51.93 -0.42 0.14 16 30 H 0.09 0.67 7.98 -51.93 -0.41 0.25 16 31 H 0.08 0.53 8.14 -51.93 -0.42 0.11 16 32 H 0.19 1.36 2.73 -58.23 -0.16 1.21 16 33 H 0.17 0.87 8.06 -52.49 -0.42 0.45 16 34 H 0.18 1.82 7.67 -52.49 -0.40 1.42 16 35 H 0.35 4.62 9.30 45.56 0.42 5.04 16 36 H 0.08 0.71 8.14 -51.93 -0.42 0.29 16 37 H 0.08 0.70 8.14 -51.93 -0.42 0.27 16 38 H 0.09 0.81 6.74 -51.93 -0.35 0.46 16 39 H 0.09 0.74 6.62 -51.93 -0.34 0.39 16 LS Contribution 354.64 15.07 5.34 5.34 Total: -1.00 -39.45 354.64 -8.49 -47.94 By element: Atomic # 1 Polarization: 20.05 SS G_CDS: -4.50 Total: 15.55 kcal Atomic # 6 Polarization: 29.83 SS G_CDS: -3.82 Total: 26.01 kcal Atomic # 7 Polarization: -40.45 SS G_CDS: -0.25 Total: -40.70 kcal Atomic # 8 Polarization: -57.00 SS G_CDS: -2.67 Total: -59.67 kcal Atomic # 16 Polarization: 8.13 SS G_CDS: -2.60 Total: 5.53 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -39.45 -8.49 -47.94 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. REAL300032273049.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 142.728 kcal (2) G-P(sol) polarization free energy of solvation -39.445 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 103.283 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.493 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.938 kcal (6) G-S(sol) free energy of system = (1) + (5) 94.789 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.81 seconds