Wall clock time and date at job start Wed Jan 15 2020 13:53:18 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 * 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 1.21594 * 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=WATER 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 13:53:18 Heat of formation + Delta-G solvation = 48.268792 kcal Electronic energy + Delta-G solvation = -31209.147884 eV Core-core repulsion = 26479.414883 eV Total energy + Delta-G solvation = -4729.733001 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 = 11.74 seconds Orbital eigenvalues (eV) -42.26134 -41.27688 -40.42482 -39.52792 -38.47087 -36.78182 -35.48904 -34.52583 -33.32884 -32.83725 -32.19612 -31.76904 -31.35635 -29.79873 -27.81343 -27.15773 -25.20690 -24.17683 -23.08611 -22.70119 -21.82321 -21.24247 -20.72557 -19.48439 -18.58538 -18.34752 -17.82293 -17.67751 -17.31949 -16.69813 -16.55106 -16.43779 -16.10561 -15.69787 -15.54495 -15.43703 -15.12468 -15.01130 -14.78946 -14.67612 -14.51418 -14.42982 -14.13254 -13.75540 -13.43474 -13.38856 -13.24866 -12.91680 -12.49635 -12.34805 -12.28051 -11.87680 -11.63162 -11.43847 -11.24613 -10.97808 -10.91126 -10.83547 -10.49089 -10.16315 -10.12151 -9.93870 -9.77634 -9.45305 -8.48859 -6.73517 -3.04674 -1.08712 -0.68744 -0.32728 0.85739 1.16151 1.37386 1.43681 1.64976 2.00098 2.15936 2.55875 2.57178 2.64159 2.92243 3.14075 3.25903 3.37635 3.40264 3.71824 3.95100 4.00264 4.06154 4.10193 4.10386 4.19071 4.20231 4.23341 4.26707 4.36101 4.40639 4.50572 4.69626 4.75952 4.76753 4.81778 4.89290 4.92371 5.04040 5.13479 5.46115 6.04550 6.28723 6.61919 6.67035 7.15481 7.19666 7.29510 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 -0.542 6.542 2 C 0.611 3.389 3 N -0.693 5.693 4 C 0.133 3.867 5 H 0.103 0.897 6 C -0.125 4.125 7 C 0.105 3.895 8 N -0.595 5.595 9 C 0.576 3.424 10 O -0.562 6.562 11 C -0.072 4.072 12 C -0.098 4.098 13 C -0.021 4.021 14 C -0.081 4.081 15 C 0.272 3.728 16 C -0.082 4.082 17 O -0.997 6.997 18 O -0.403 6.403 19 C 0.078 3.922 20 C 0.062 3.938 21 C -0.080 4.080 22 N -0.469 5.469 23 S 0.502 5.498 24 N -0.647 5.647 25 C 0.356 3.644 26 O -0.729 6.729 27 H 0.418 0.582 28 H 0.100 0.900 29 H 0.114 0.886 30 H 0.089 0.911 31 H 0.089 0.911 32 H 0.210 0.790 33 H 0.239 0.761 34 H 0.156 0.844 35 H 0.280 0.720 36 H 0.243 0.757 37 H 0.244 0.756 38 H 0.105 0.895 39 H 0.110 0.890 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.466 4.198 1.178 7.798 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 -0.416 6.416 2 C 0.393 3.607 3 N -0.348 5.348 4 C 0.027 3.973 5 H 0.121 0.879 6 C -0.163 4.163 7 C -0.017 4.017 8 N -0.327 5.327 9 C 0.364 3.636 10 O -0.441 6.441 11 C -0.076 4.076 12 C -0.114 4.114 13 C -0.038 4.038 14 C -0.083 4.083 15 C 0.260 3.740 16 C -0.100 4.100 17 O -0.812 6.812 18 O -0.345 6.345 19 C -0.004 4.004 20 C -0.061 4.061 21 C -0.270 4.270 22 N -0.318 5.318 23 S 0.542 5.458 24 N -0.520 5.520 25 C 0.140 3.860 26 O -0.641 6.641 27 H 0.256 0.744 28 H 0.118 0.882 29 H 0.132 0.868 30 H 0.107 0.893 31 H 0.107 0.893 32 H 0.226 0.774 33 H 0.255 0.745 34 H 0.173 0.827 35 H 0.108 0.892 36 H 0.256 0.744 37 H 0.257 0.743 38 H 0.123 0.877 39 H 0.127 0.873 Dipole moment (debyes) X Y Z Total from point charges 7.119 4.135 0.601 8.255 hybrid contribution -1.458 2.058 1.319 2.846 sum 5.660 6.193 1.920 8.607 Atomic orbital electron populations 1.90809 1.14235 1.86789 1.49805 1.16811 0.85750 0.82185 0.75929 1.45544 1.10842 1.03092 1.75293 1.22036 0.97814 0.82530 0.94893 0.87879 1.23124 1.00324 0.90604 1.02264 1.22493 1.01760 0.98067 0.79340 1.48162 1.67974 1.08064 1.08517 1.17536 0.78174 0.85003 0.82852 1.90868 1.51363 1.17199 1.84694 1.19696 1.03738 0.93156 0.90998 1.23668 0.92612 0.93594 1.01564 1.21668 0.93609 1.02184 0.86298 1.23027 0.99183 0.84180 1.01899 1.29309 1.06457 0.75046 0.63190 1.21493 0.96430 1.04580 0.87537 1.93466 1.93419 1.68409 1.25936 1.95375 1.33712 1.36469 1.68942 1.23134 0.99396 0.92768 0.85059 1.23311 1.03995 0.79315 0.99504 1.22607 0.88465 0.98072 1.17818 1.71999 1.15694 1.27924 1.16185 1.81160 1.15943 0.88649 1.60035 1.77125 1.01721 1.28775 1.44425 1.21208 0.92664 0.86698 0.85480 1.93861 1.05843 1.91850 1.72595 0.74353 0.88173 0.86784 0.89297 0.89263 0.77368 0.74508 0.82703 0.89166 0.74367 0.74341 0.87686 0.87257 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 146. 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 -0.54 -24.14 15.36 13.47 0.21 -23.93 16 2 C 0.61 22.25 7.81 86.69 0.68 22.92 16 3 N -0.69 -14.94 5.10 -440.08 -2.24 -17.19 16 4 C 0.13 1.97 3.32 46.18 0.15 2.12 16 5 H 0.10 1.89 7.55 -2.39 -0.02 1.87 16 6 C -0.12 -1.08 6.71 31.99 0.21 -0.87 16 7 C 0.10 1.15 6.94 86.86 0.60 1.75 16 8 N -0.59 -7.98 3.33 -829.23 -2.76 -10.73 16 9 C 0.58 10.81 7.81 86.79 0.68 11.49 16 10 O -0.56 -15.38 16.60 -3.90 -0.06 -15.44 16 11 C -0.07 -1.07 5.87 -20.09 -0.12 -1.19 16 12 C -0.10 -0.62 8.61 22.59 0.19 -0.42 16 13 C -0.02 -0.02 10.02 22.21 0.22 0.20 16 14 C -0.08 -0.63 6.31 -19.60 -0.12 -0.75 16 15 C 0.27 6.05 10.26 22.74 0.23 6.28 16 16 C -0.08 -1.75 9.63 22.69 0.22 -1.53 16 17 O -1.00 -56.63 18.54 -128.57 -2.38 -59.02 16 18 O -0.40 -11.21 15.05 -128.57 -1.93 -13.14 16 19 C 0.08 0.43 7.74 71.19 0.55 0.99 16 20 C 0.06 0.69 4.62 86.73 0.40 1.09 16 21 C -0.08 -3.46 6.69 41.98 0.28 -3.18 16 22 N -0.47 -16.40 10.83 -77.91 -0.84 -17.24 16 23 S 0.50 17.70 24.20 -56.49 -1.37 16.33 16 24 N -0.65 -32.89 12.18 -177.23 -2.16 -35.05 16 25 C 0.36 19.80 8.19 85.12 0.70 20.49 16 26 O -0.73 -49.44 17.64 -73.66 -1.30 -50.74 16 27 H 0.42 7.44 8.05 -92.71 -0.75 6.70 16 28 H 0.10 0.68 8.01 -2.39 -0.02 0.66 16 29 H 0.11 0.74 8.14 -2.39 -0.02 0.72 16 30 H 0.09 1.07 7.98 -2.39 -0.02 1.05 16 31 H 0.09 0.88 8.14 -2.39 -0.02 0.86 16 32 H 0.21 0.90 2.73 -8.31 -0.02 0.88 16 33 H 0.24 -2.09 8.06 -2.92 -0.02 -2.12 16 34 H 0.16 4.26 7.67 -2.91 -0.02 4.24 16 35 H 0.28 15.37 9.30 -74.06 -0.69 14.68 16 36 H 0.24 -1.02 8.14 -2.39 -0.02 -1.04 16 37 H 0.24 -1.10 8.14 -2.39 -0.02 -1.12 16 38 H 0.11 1.03 6.74 -2.39 -0.02 1.01 16 39 H 0.11 0.87 6.62 -2.39 -0.02 0.85 16 Total: -1.00 -125.86 354.64 -11.63 -137.49 By element: Atomic # 1 Polarization: 30.93 SS G_CDS: -1.67 Total: 29.26 kcal Atomic # 6 Polarization: 54.52 SS G_CDS: 4.88 Total: 59.41 kcal Atomic # 7 Polarization: -72.21 SS G_CDS: -8.00 Total: -80.21 kcal Atomic # 8 Polarization: -156.80 SS G_CDS: -5.48 Total: -162.27 kcal Atomic # 16 Polarization: 17.70 SS G_CDS: -1.37 Total: 16.33 kcal Total: -125.86 -11.63 -137.49 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 185.763 kcal (2) G-P(sol) polarization free energy of solvation -125.860 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 59.903 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.634 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -137.494 kcal (6) G-S(sol) free energy of system = (1) + (5) 48.269 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.74 seconds