Wall clock time and date at job start Mon Jan 13 2020 20:31:56 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 * 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 C 2 2 C 1.31004 * 1 3 3 C 1.50700 * 119.99903 * 2 1 4 4 N 1.46495 * 109.47260 * 124.99791 * 3 2 1 5 5 C 1.46497 * 119.99784 * 84.99882 * 4 3 2 6 6 C 1.53006 * 109.46919 * 85.00249 * 5 4 3 7 7 C 1.50701 * 109.46943 * 179.97438 * 6 5 4 8 8 O 1.21920 * 120.00239 * 359.97438 * 7 6 5 9 9 O 1.21927 * 119.99862 * 179.97438 * 7 6 5 10 10 S 1.65602 * 120.00170 * 265.00118 * 4 3 2 11 11 O 1.42102 * 106.40034 * 203.54154 * 10 4 3 12 12 O 1.42098 * 106.40164 * 336.45850 * 10 4 3 13 13 C 1.76200 * 107.21700 * 89.99804 * 10 4 3 14 14 C 1.38206 * 120.00112 * 270.27063 * 13 10 4 15 15 C 1.38250 * 120.00228 * 180.02562 * 14 13 10 16 16 C 1.38220 * 120.00169 * 359.97438 * 15 14 13 17 17 C 1.38264 * 119.99536 * 359.97438 * 16 15 14 18 Xx 1.80994 * 119.99963 * 179.97438 * 17 16 15 19 18 F 8.25153 * 107.97159 * 110.93860 * 2 1 3 20 19 F 1.60997 * 90.00247 * 315.00261 * 18 17 16 21 20 F 1.60998 * 89.99948 * 134.99968 * 18 17 16 22 21 F 1.61002 * 89.99996 * 44.99852 * 18 17 16 23 22 F 1.60992 * 90.00231 * 225.00301 * 18 17 16 24 23 C 1.38210 * 119.99973 * 359.81607 * 17 16 15 25 24 H 1.08005 * 119.99846 * 180.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 359.72973 * 1 2 3 27 26 H 1.07999 * 120.00108 * 180.02562 * 2 1 3 28 27 H 1.08999 * 109.47249 * 245.00440 * 3 2 1 29 28 H 1.09006 * 109.47239 * 4.99581 * 3 2 1 30 29 H 1.09005 * 109.47388 * 204.99716 * 5 4 3 31 30 H 1.08999 * 109.47607 * 325.00482 * 5 4 3 32 31 H 1.09002 * 109.47073 * 299.99630 * 6 5 4 33 32 H 1.09000 * 109.47136 * 60.00153 * 6 5 4 34 33 H 1.08005 * 120.00095 * 359.97438 * 14 13 10 35 34 H 1.08004 * 120.00482 * 179.97438 * 15 14 13 36 35 H 1.07997 * 120.00667 * 179.97438 * 16 15 14 37 36 H 1.08003 * 119.99781 * 180.02562 * 24 17 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.3100 0.0000 0.0000 3 6 2.0635 1.3051 0.0000 4 7 2.9937 1.3320 1.1314 5 6 4.3216 0.7269 1.0024 6 6 5.2842 1.7381 0.3762 7 6 6.6503 1.1158 0.2441 8 8 6.8370 -0.0300 0.6166 9 8 7.5690 1.7582 -0.2354 10 16 2.5442 2.0463 2.5562 11 8 3.7470 2.4099 3.2198 12 8 1.5226 2.9794 2.2324 13 6 1.7858 0.8021 3.5469 14 6 0.4241 0.5831 3.4585 15 6 -0.1711 -0.3928 4.2362 16 6 0.5958 -1.1499 5.1017 17 6 1.9583 -0.9315 5.1894 18 9 3.8560 -2.8050 7.3306 19 9 1.8561 -1.7245 7.4760 20 9 4.0688 -2.1202 5.1705 21 9 2.2074 -3.2550 5.8274 22 9 3.7174 -0.5897 6.8192 23 6 2.5539 0.0412 4.4087 24 1 -0.5400 -0.9354 0.0004 25 1 -0.5400 0.9352 0.0044 26 1 1.8501 -0.9353 -0.0004 27 1 2.6213 1.4027 -0.9314 28 1 1.3586 2.1317 0.0895 29 1 4.6874 0.4395 1.9882 30 1 4.2584 -0.1563 0.3666 31 1 4.9185 2.0254 -0.6096 32 1 5.3476 2.6212 1.0120 33 1 -0.1753 1.1749 2.7825 34 1 -1.2353 -0.5637 4.1674 35 1 0.1309 -1.9119 5.7096 36 1 3.6182 0.2115 4.4769 RHF calculation, no. of doubly occupied orbitals= 66 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008285826.mol2 37 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 20:31:56 Heat of formation + Delta-G solvation = 189.503062 kcal Electronic energy + Delta-G solvation = -34266.714751 eV Core-core repulsion = 28466.497278 eV Total energy + Delta-G solvation = -5800.217473 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 17.29 seconds Orbital eigenvalues (eV) -44.46066 -44.31650 -44.26470 -44.17261 -43.64684 -41.19030 -39.85447 -38.75258 -38.13697 -37.26031 -35.01689 -34.38085 -33.34557 -32.66959 -31.25524 -26.99391 -25.20708 -24.47412 -24.18113 -20.86949 -20.26253 -20.02481 -19.27634 -18.88770 -17.84577 -17.70749 -17.15157 -16.34366 -16.28417 -15.99138 -15.77209 -15.71403 -15.50448 -15.36203 -15.18415 -15.10116 -14.84624 -14.71368 -14.42244 -14.33623 -14.25425 -14.24244 -14.13100 -14.05849 -13.98053 -13.76550 -13.69161 -13.68512 -13.55878 -13.41141 -13.29534 -13.19602 -12.58855 -12.53681 -12.39177 -12.09978 -12.02598 -11.93279 -11.46416 -11.44699 -11.03578 -10.43321 -10.36568 -10.31230 -10.27132 -9.57933 -5.33648 -4.87534 -3.37036 -1.29670 -1.00363 -0.88906 1.20969 1.49955 1.80762 2.32660 2.43275 2.62089 2.99737 3.05834 3.17648 3.32150 3.48087 3.61971 3.95486 4.05827 4.08575 4.12847 4.25532 4.27504 4.38944 4.44263 4.46044 4.72614 4.80328 4.87165 4.89282 5.01950 5.10679 5.25121 5.40890 5.85880 5.94513 7.97613 8.26452 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.009631 B = 0.004691 C = 0.003756 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2906.676814 B = 5966.879327 C = 7453.290994 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.155 4.155 2 C -0.203 4.203 3 C 0.125 3.875 4 N -0.979 5.979 5 C 0.159 3.841 6 C -0.184 4.184 7 C 0.469 3.531 8 O -0.728 6.728 9 O -0.748 6.748 10 S 2.691 3.309 11 O -0.979 6.979 12 O -0.932 6.932 13 C -0.626 4.626 14 C 0.011 3.989 15 C -0.031 4.031 16 C -0.048 4.048 17 C 0.312 3.688 18 F -0.206 7.206 19 F -0.150 7.150 20 F -0.169 7.169 21 F -0.151 7.151 22 F -0.172 7.172 23 C -0.038 4.038 24 H 0.120 0.880 25 H 0.123 0.877 26 H 0.104 0.896 27 H 0.095 0.905 28 H 0.122 0.878 29 H 0.065 0.935 30 H 0.092 0.908 31 H 0.093 0.907 32 H 0.068 0.932 33 H 0.221 0.779 34 H 0.258 0.742 35 H 0.213 0.787 36 H 0.162 0.838 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -34.140 -0.554 3.506 34.324 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 C -0.193 4.193 2 C -0.223 4.223 3 C 0.002 3.998 4 N -0.817 5.817 5 C 0.033 3.967 6 C -0.225 4.225 7 C 0.309 3.691 8 O -0.646 6.646 9 O -0.667 6.667 10 S 2.779 3.221 11 O -0.970 6.970 12 O -0.922 6.922 13 C -0.710 4.710 14 C -0.007 4.007 15 C -0.048 4.048 16 C -0.065 4.065 17 C 0.306 3.694 18 F -0.206 7.206 19 F -0.149 7.149 20 F -0.168 7.168 21 F -0.150 7.150 22 F -0.170 7.170 23 C -0.057 4.057 24 H 0.138 0.862 25 H 0.141 0.859 26 H 0.122 0.878 27 H 0.113 0.887 28 H 0.140 0.860 29 H 0.083 0.917 30 H 0.110 0.890 31 H 0.111 0.889 32 H 0.087 0.913 33 H 0.238 0.762 34 H 0.274 0.726 35 H 0.230 0.770 36 H 0.179 0.821 Dipole moment (debyes) X Y Z Total from point charges -33.664 0.160 3.681 33.865 hybrid contribution 1.977 -1.444 1.217 2.734 sum -31.687 -1.284 4.898 32.089 Atomic orbital electron populations 1.24292 0.94530 1.04212 0.96277 1.23330 0.97214 0.98123 1.03653 1.20973 0.91716 0.97892 0.89217 1.57471 1.21887 1.75222 1.27168 1.20784 0.78843 0.95329 1.01716 1.22600 0.97123 1.00181 1.02638 1.19247 0.88381 0.84802 0.76714 1.90583 1.88142 1.24900 1.60962 1.90588 1.48936 1.69456 1.57766 1.02240 0.73236 0.73914 0.72687 1.93648 1.46857 1.81340 1.75121 1.93595 1.58853 1.56487 1.83302 1.31663 1.06192 1.19625 1.13554 1.22295 0.90356 0.93558 0.94496 1.22554 1.02843 0.90201 0.89172 1.22822 0.84580 1.01095 0.98041 1.27618 0.76528 0.84692 0.80543 1.99999 1.54409 1.76150 1.90078 1.99916 1.30027 1.96518 1.88413 1.99926 1.63025 1.84051 1.69775 1.99915 1.41526 1.73811 1.99745 1.99925 1.71332 1.52061 1.93726 1.21209 1.04495 0.89700 0.90256 0.86156 0.85870 0.87837 0.88672 0.86026 0.91696 0.88992 0.88874 0.91330 0.76232 0.72631 0.77037 0.82084 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 363. 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 C -0.16 -0.68 14.32 67.78 0.97 0.29 16 2 C -0.20 -2.39 9.84 25.64 0.25 -2.14 16 3 C 0.13 2.09 6.12 85.63 0.52 2.61 16 4 N -0.98 -24.51 2.77 -519.84 -1.44 -25.95 16 5 C 0.16 5.96 4.63 86.38 0.40 6.36 16 6 C -0.18 -8.83 6.10 29.85 0.18 -8.65 16 7 C 0.47 31.22 8.05 71.24 0.57 31.80 16 8 O -0.73 -51.88 16.88 19.06 0.32 -51.56 16 9 O -0.75 -55.90 18.00 19.03 0.34 -55.56 16 10 S 2.69 63.91 5.65 -56.49 -0.32 63.59 16 11 O -0.98 -34.62 16.25 -128.00 -2.08 -36.70 16 12 O -0.93 -19.41 15.84 -128.00 -2.03 -21.44 16 13 C -0.63 -9.67 5.97 22.27 0.13 -9.54 16 14 C 0.01 0.03 9.52 22.26 0.21 0.24 16 15 C -0.03 0.09 10.05 22.27 0.22 0.32 16 16 C -0.05 -0.31 8.62 22.27 0.19 -0.12 16 17 C 0.31 6.36 4.82 22.27 0.11 6.47 16 18 F -0.21 -9.19 16.66 44.97 0.75 -8.44 16 19 F -0.15 -4.61 15.31 44.97 0.69 -3.92 16 20 F -0.17 -6.94 15.30 44.97 0.69 -6.25 16 21 F -0.15 -4.78 15.31 44.97 0.69 -4.09 16 22 F -0.17 -6.73 15.32 44.97 0.69 -6.04 16 23 C -0.04 -0.84 8.10 22.27 0.18 -0.66 16 24 H 0.12 0.15 8.06 -2.91 -0.02 0.13 16 25 H 0.12 0.07 7.84 -2.91 -0.02 0.05 16 26 H 0.10 1.53 8.06 -2.91 -0.02 1.50 16 27 H 0.10 1.73 8.11 -2.39 -0.02 1.71 16 28 H 0.12 1.43 6.57 -2.38 -0.02 1.41 16 29 H 0.06 2.68 7.57 -2.38 -0.02 2.66 16 30 H 0.09 3.35 8.07 -2.39 -0.02 3.33 16 31 H 0.09 3.89 8.14 -2.39 -0.02 3.87 16 32 H 0.07 3.27 8.14 -2.39 -0.02 3.25 16 33 H 0.22 -0.97 7.62 -2.91 -0.02 -1.00 16 34 H 0.26 -4.06 8.06 -2.91 -0.02 -4.09 16 35 H 0.21 0.44 7.40 -2.91 -0.02 0.42 16 36 H 0.16 4.71 6.96 -2.91 -0.02 4.69 16 Total: -1.00 -113.40 350.03 1.99 -111.42 By element: Atomic # 1 Polarization: 18.21 SS G_CDS: -0.27 Total: 17.94 kcal Atomic # 6 Polarization: 23.04 SS G_CDS: 3.95 Total: 26.99 kcal Atomic # 7 Polarization: -24.51 SS G_CDS: -1.44 Total: -25.95 kcal Atomic # 8 Polarization: -161.81 SS G_CDS: -3.44 Total: -165.25 kcal Atomic # 9 Polarization: -32.24 SS G_CDS: 3.50 Total: -28.73 kcal Atomic # 16 Polarization: 63.91 SS G_CDS: -0.32 Total: 63.59 kcal Total: -113.40 1.99 -111.42 kcal The number of atoms in the molecule is 36 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. REAL300008285826.mol2 37 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 300.920 kcal (2) G-P(sol) polarization free energy of solvation -113.402 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 187.518 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.985 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.417 kcal (6) G-S(sol) free energy of system = (1) + (5) 189.503 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.29 seconds