Wall clock time and date at job start Mon Jan 13 2020 20:17:44 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 O 1.42905 * 1 3 3 C 1.42897 * 113.99742 * 2 1 4 4 C 1.52998 * 109.47084 * 179.97438 * 3 2 1 5 5 N 1.46497 * 109.47133 * 64.99910 * 4 3 2 6 6 C 1.46504 * 120.00250 * 85.00072 * 5 4 3 7 7 C 1.50703 * 109.46967 * 84.99842 * 6 5 4 8 8 O 1.21917 * 120.00036 * 0.02562 * 7 6 5 9 9 O 1.21922 * 119.99805 * 180.02562 * 7 6 5 10 10 S 1.65604 * 120.00123 * 265.00024 * 5 4 3 11 11 O 1.42104 * 106.40209 * 203.53863 * 10 5 4 12 12 O 1.42097 * 106.40288 * 336.45884 * 10 5 4 13 13 C 1.76198 * 107.21576 * 90.00038 * 10 5 4 14 14 C 1.38241 * 119.99796 * 270.27202 * 13 10 5 15 15 C 1.38238 * 119.99650 * 179.97438 * 14 13 10 16 16 C 1.38231 * 120.00165 * 359.97438 * 15 14 13 17 Xx 1.81004 * 119.99975 * 179.97438 * 16 15 14 18 17 F 6.94134 * 54.32915 * 217.28812 * 2 1 3 19 18 F 1.61000 * 90.00101 * 134.99308 * 17 16 15 20 19 F 1.61001 * 89.99591 * 314.99137 * 17 16 15 21 20 F 1.60996 * 89.99749 * 224.99438 * 17 16 15 22 21 F 1.60999 * 90.00252 * 44.99096 * 17 16 15 23 22 C 1.38228 * 120.00144 * 359.94450 * 16 15 14 24 23 C 1.38234 * 120.00288 * 90.00220 * 13 10 5 25 24 H 1.09001 * 109.47103 * 60.00503 * 1 2 3 26 25 H 1.09004 * 109.47054 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47187 * 300.00063 * 1 2 3 28 27 H 1.08997 * 109.47450 * 299.99752 * 3 2 1 29 28 H 1.09003 * 109.47048 * 59.99889 * 3 2 1 30 29 H 1.09000 * 109.47569 * 185.00181 * 4 3 2 31 30 H 1.09008 * 109.47275 * 304.99847 * 4 3 2 32 31 H 1.08998 * 109.46966 * 205.00231 * 6 5 4 33 32 H 1.09005 * 109.46741 * 325.00439 * 6 5 4 34 33 H 1.07990 * 120.00125 * 359.97438 * 14 13 10 35 34 H 1.07996 * 119.99356 * 179.97438 * 15 14 13 36 35 H 1.08003 * 120.00555 * 180.02562 * 23 16 15 37 36 H 1.08001 * 119.99945 * 0.20224 * 24 13 10 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5354 1.1847 0.0006 5 7 3.9767 0.5640 -1.2508 6 6 4.1828 1.3881 -2.4444 7 6 5.5701 1.9762 -2.4154 8 8 6.3174 1.7293 -1.4843 9 8 5.9450 2.6987 -3.3230 10 16 4.2425 -1.0692 -1.3164 11 8 5.1448 -1.2860 -2.3925 12 8 4.5072 -1.4865 0.0159 13 6 2.7214 -1.8269 -1.7822 14 6 1.8168 -2.2150 -0.8115 15 6 0.6233 -2.8089 -1.1770 16 6 0.3340 -3.0142 -2.5131 17 9 -2.6186 -4.4864 -3.4162 18 9 -1.4310 -2.6809 -4.1385 19 9 -1.0260 -4.9041 -1.8446 20 9 -0.4415 -4.7291 -4.0381 21 9 -2.0156 -2.8560 -1.9449 22 6 1.2378 -2.6246 -3.4837 23 6 2.4301 -2.0281 -3.1184 24 1 -0.3633 0.5138 -0.8900 25 1 -0.3633 -1.0277 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.6886 1.8464 -0.8900 28 1 1.6885 1.8464 0.8900 29 1 3.9784 2.1766 0.0902 30 1 3.8508 0.5686 0.8428 31 1 4.0680 0.7716 -3.3359 32 1 3.4475 2.1926 -2.4618 33 1 2.0426 -2.0542 0.2322 34 1 -0.0832 -3.1124 -0.4187 35 1 1.0117 -2.7846 -4.5276 36 1 3.1363 -1.7239 -3.8768 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300007575434.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 20:17:44 Heat of formation + Delta-G solvation = 138.984714 kcal Electronic energy + Delta-G solvation = -35910.572335 eV Core-core repulsion = 29917.708170 eV Total energy + Delta-G solvation = -5992.864164 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.066 amu Computer time = 15.10 seconds Orbital eigenvalues (eV) -44.36828 -44.25253 -44.14157 -44.07871 -43.59257 -41.19485 -39.81220 -39.03588 -38.38052 -37.05802 -36.61834 -34.73544 -33.14477 -32.81927 -31.10070 -27.85558 -26.92441 -24.73953 -24.49652 -23.30581 -20.86241 -20.35709 -19.11067 -18.67880 -17.84566 -17.31508 -17.01390 -16.74888 -16.56394 -16.46982 -16.19845 -16.03177 -15.77573 -15.59499 -15.36776 -15.13934 -15.07318 -14.75367 -14.74440 -14.47870 -14.37969 -14.15292 -14.11630 -14.00767 -13.96481 -13.88727 -13.68186 -13.59497 -13.46183 -13.37225 -13.23793 -13.09443 -13.01175 -12.66737 -12.49632 -12.34526 -12.23322 -11.95581 -11.88000 -11.51600 -11.32229 -10.88537 -10.75130 -10.53896 -10.27021 -10.15944 -9.17759 -5.25429 -4.80115 -3.41448 -1.34197 -0.83084 -0.60845 1.38310 1.89474 2.52416 2.61435 2.77238 2.81216 2.95958 3.09174 3.41877 3.51704 3.80745 3.86291 3.95404 4.11335 4.13716 4.26769 4.30848 4.36844 4.49586 4.57549 4.60892 4.63520 4.69006 4.73265 4.75286 4.91370 5.04630 5.15040 5.53818 6.17337 8.13699 8.41063 Molecular weight = 366.07amu Principal moments of inertia in cm(-1) A = 0.015856 B = 0.003800 C = 0.003599 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1765.492026 B = 7366.890197 C = 7777.799155 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.015 3.985 2 O -0.411 6.411 3 C 0.048 3.952 4 C 0.113 3.887 5 N -0.963 5.963 6 C 0.079 3.921 7 C 0.455 3.545 8 O -0.722 6.722 9 O -0.748 6.748 10 S 2.703 3.297 11 O -0.978 6.978 12 O -0.961 6.961 13 C -0.663 4.663 14 C 0.094 3.906 15 C -0.134 4.134 16 C 0.396 3.604 17 F -0.205 7.205 18 F -0.162 7.162 19 F -0.162 7.162 20 F -0.166 7.166 21 F -0.156 7.156 22 C -0.132 4.132 23 C 0.050 3.950 24 H 0.044 0.956 25 H 0.094 0.906 26 H 0.062 0.938 27 H 0.066 0.934 28 H 0.092 0.908 29 H 0.091 0.909 30 H 0.100 0.900 31 H 0.104 0.896 32 H 0.115 0.885 33 H 0.217 0.783 34 H 0.213 0.787 35 H 0.206 0.794 36 H 0.207 0.793 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.371 -7.228 6.187 18.078 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 -0.080 4.080 2 O -0.331 6.331 3 C -0.030 4.030 4 C -0.011 4.011 5 N -0.801 5.801 6 C -0.049 4.049 7 C 0.293 3.707 8 O -0.639 6.639 9 O -0.667 6.667 10 S 2.792 3.208 11 O -0.968 6.968 12 O -0.951 6.951 13 C -0.748 4.748 14 C 0.076 3.924 15 C -0.152 4.152 16 C 0.390 3.610 17 F -0.205 7.205 18 F -0.161 7.161 19 F -0.160 7.160 20 F -0.165 7.165 21 F -0.155 7.155 22 C -0.150 4.150 23 C 0.031 3.969 24 H 0.062 0.938 25 H 0.112 0.888 26 H 0.080 0.920 27 H 0.084 0.916 28 H 0.110 0.890 29 H 0.110 0.890 30 H 0.118 0.882 31 H 0.122 0.878 32 H 0.133 0.867 33 H 0.233 0.767 34 H 0.230 0.770 35 H 0.223 0.777 36 H 0.224 0.776 Dipole moment (debyes) X Y Z Total from point charges -14.071 -7.615 6.380 17.225 hybrid contribution -1.997 -0.246 -0.858 2.187 sum -16.068 -7.861 5.522 18.721 Atomic orbital electron populations 1.23014 0.79673 1.03784 1.01551 1.87715 1.21255 1.28463 1.95671 1.23103 0.91901 0.85022 1.02961 1.21618 0.93392 1.01237 0.84900 1.56757 1.82529 1.23067 1.17756 1.22096 0.99354 0.96880 0.86569 1.19755 0.88732 0.79525 0.82707 1.90589 1.60247 1.69961 1.43132 1.90629 1.80904 1.49085 1.46042 1.01651 0.73545 0.72461 0.73140 1.93586 1.60702 1.85217 1.57313 1.93527 1.83590 1.81432 1.36574 1.31605 1.24940 1.16217 1.02037 1.21524 0.84188 0.84577 1.02087 1.22281 0.98796 1.01350 0.92790 1.28022 0.49183 0.91747 0.92022 2.00000 1.83749 1.36971 1.99794 1.99921 1.97390 1.24491 1.94262 1.99921 1.74300 1.52555 1.89248 1.99921 1.61448 1.58213 1.96929 1.99919 1.91636 1.30158 1.93741 1.22122 0.88825 0.99629 1.04384 1.21493 0.90777 0.89216 0.95374 0.93768 0.88759 0.91952 0.91609 0.89019 0.89048 0.88152 0.87797 0.86746 0.76712 0.77048 0.77703 0.77620 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 318. 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 0.02 0.14 10.25 113.37 1.16 1.31 16 2 O -0.41 -5.48 5.86 -148.98 -0.87 -6.35 16 3 C 0.05 0.74 6.28 71.98 0.45 1.19 16 4 C 0.11 2.90 6.05 86.38 0.52 3.42 16 5 N -0.96 -30.84 2.22 -519.83 -1.15 -31.99 16 6 C 0.08 3.02 5.91 85.63 0.51 3.52 16 7 C 0.45 26.82 8.12 71.24 0.58 27.40 16 8 O -0.72 -47.26 17.32 19.06 0.33 -46.93 16 9 O -0.75 -50.49 18.00 19.05 0.34 -50.15 16 10 S 2.70 81.75 5.50 -56.49 -0.31 81.44 16 11 O -0.98 -37.74 16.25 -128.00 -2.08 -39.82 16 12 O -0.96 -31.16 15.84 -128.00 -2.03 -33.19 16 13 C -0.66 -11.82 5.46 22.27 0.12 -11.70 16 14 C 0.09 1.21 5.94 22.27 0.13 1.35 16 15 C -0.13 -1.61 6.64 22.27 0.15 -1.46 16 16 C 0.40 6.75 4.82 22.27 0.11 6.86 16 17 F -0.21 -7.70 16.67 44.97 0.75 -6.95 16 18 F -0.16 -4.69 15.32 44.97 0.69 -4.00 16 19 F -0.16 -4.58 15.31 44.97 0.69 -3.89 16 20 F -0.17 -4.94 15.31 44.97 0.69 -4.25 16 21 F -0.16 -4.19 15.31 44.97 0.69 -3.50 16 22 C -0.13 -1.80 8.62 22.27 0.19 -1.61 16 23 C 0.05 0.71 9.52 22.27 0.21 0.92 16 24 H 0.04 0.44 8.14 -2.39 -0.02 0.42 16 25 H 0.09 0.65 5.72 -2.38 -0.01 0.63 16 26 H 0.06 0.44 8.14 -2.39 -0.02 0.42 16 27 H 0.07 0.97 8.08 -2.39 -0.02 0.95 16 28 H 0.09 1.00 8.14 -2.39 -0.02 0.98 16 29 H 0.09 2.63 8.11 -2.39 -0.02 2.62 16 30 H 0.10 2.52 6.92 -2.38 -0.02 2.50 16 31 H 0.10 3.47 7.61 -2.39 -0.02 3.45 16 32 H 0.11 3.60 8.05 -2.38 -0.02 3.58 16 33 H 0.22 2.12 6.68 -2.92 -0.02 2.10 16 34 H 0.21 1.60 7.13 -2.91 -0.02 1.58 16 35 H 0.21 2.24 7.40 -2.91 -0.02 2.21 16 36 H 0.21 2.39 7.62 -2.91 -0.02 2.37 16 Total: -1.00 -96.21 334.26 1.62 -94.59 By element: Atomic # 1 Polarization: 24.05 SS G_CDS: -0.25 Total: 23.81 kcal Atomic # 6 Polarization: 27.06 SS G_CDS: 4.13 Total: 31.20 kcal Atomic # 7 Polarization: -30.84 SS G_CDS: -1.15 Total: -31.99 kcal Atomic # 8 Polarization: -172.14 SS G_CDS: -4.31 Total: -176.45 kcal Atomic # 9 Polarization: -26.10 SS G_CDS: 3.50 Total: -22.60 kcal Atomic # 16 Polarization: 81.75 SS G_CDS: -0.31 Total: 81.44 kcal Total: -96.21 1.62 -94.59 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. REAL300007575434.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 233.577 kcal (2) G-P(sol) polarization free energy of solvation -96.208 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 137.369 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.616 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.592 kcal (6) G-S(sol) free energy of system = (1) + (5) 138.985 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.10 seconds