Wall clock time and date at job start Mon Jan 13 2020 20:42:24 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 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 N 1.46500 * 109.46998 * 120.00051 * 2 1 3 5 5 C 1.46505 * 120.00078 * 299.99998 * 4 2 1 6 6 C 1.50699 * 109.46973 * 84.99625 * 5 4 2 7 7 O 1.21922 * 120.00520 * 0.02562 * 6 5 4 8 8 O 1.21924 * 119.99850 * 179.97438 * 6 5 4 9 9 S 1.65594 * 120.00077 * 119.99765 * 4 2 1 10 10 O 1.42103 * 106.40425 * 203.53865 * 9 4 2 11 11 O 1.42099 * 106.40087 * 336.46170 * 9 4 2 12 12 C 1.76199 * 107.21773 * 90.00156 * 9 4 2 13 13 C 1.38237 * 120.00161 * 270.27420 * 12 9 4 14 14 C 1.38231 * 120.00302 * 179.97438 * 13 12 9 15 15 C 1.38229 * 119.99825 * 359.97438 * 14 13 12 16 Xx 1.81008 * 120.00048 * 179.97438 * 15 14 13 17 16 F 9.03902 * 174.06678 * 62.46303 * 2 1 3 18 17 F 1.61001 * 90.00160 * 135.00200 * 16 15 14 19 18 F 1.60998 * 89.99771 * 314.99874 * 16 15 14 20 19 F 1.61003 * 89.99784 * 225.00036 * 16 15 14 21 20 F 1.60993 * 89.99720 * 44.99894 * 16 15 14 22 21 C 1.38236 * 120.00386 * 359.95825 * 15 14 13 23 22 C 1.38233 * 120.00021 * 89.99750 * 12 9 4 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 28 27 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 29 28 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 30 29 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 31 30 H 1.08995 * 109.47293 * 204.99893 * 5 4 2 32 31 H 1.09000 * 109.46987 * 325.00019 * 5 4 2 33 32 H 1.08001 * 119.99535 * 359.97438 * 13 12 9 34 33 H 1.07997 * 120.00149 * 179.97438 * 14 13 12 35 34 H 1.08003 * 120.00565 * 180.02562 * 22 15 14 36 35 H 1.08001 * 120.00025 * 0.20999 * 23 12 9 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 7 2.0184 -0.6906 1.1962 5 6 1.6644 -0.1901 2.5268 6 6 0.3224 -0.7438 2.9311 7 8 -0.2822 -1.4879 2.1779 8 8 -0.1584 -0.4484 4.0119 9 16 2.9703 -2.0370 1.0443 10 8 2.8227 -2.7712 2.2519 11 8 2.6903 -2.5839 -0.2370 12 6 4.6444 -1.4895 0.9965 13 6 5.2360 -1.1795 -0.2139 14 6 6.5492 -0.7495 -0.2514 15 6 7.2706 -0.6288 0.9215 16 9 10.5207 0.4320 0.8285 17 9 8.7023 0.9226 2.1099 18 9 9.2784 -1.0552 -0.3649 19 9 9.4017 -1.2342 1.9015 20 9 8.5790 1.1015 -0.1566 21 6 6.6787 -0.9373 2.1320 22 6 5.3644 -1.3643 2.1698 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8934 -0.5138 -0.8900 27 1 1.6767 1.9563 0.8900 28 1 3.1301 1.4425 0.0005 29 1 1.6767 1.9563 -0.8900 30 1 2.4196 -0.5059 3.2465 31 1 1.6165 0.8986 2.5046 32 1 4.6721 -1.2735 -1.1302 33 1 7.0114 -0.5077 -1.1970 34 1 7.2422 -0.8427 3.0485 35 1 4.9020 -1.6054 3.1155 RHF calculation, no. of doubly occupied orbitals= 64 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. 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 REAL300007605065.mol2 36 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 20:42:24 Heat of formation + Delta-G solvation = 213.870582 kcal Electronic energy + Delta-G solvation = -32658.084114 eV Core-core repulsion = 26987.149437 eV Total energy + Delta-G solvation = -5670.934677 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 8.50 seconds Orbital eigenvalues (eV) -43.54118 -43.50011 -42.87313 -42.63181 -42.58598 -40.39723 -38.02239 -37.29758 -35.93205 -35.75172 -32.42626 -32.26190 -32.04049 -31.23114 -26.78343 -26.38632 -24.01827 -23.66264 -20.91874 -19.53782 -18.78484 -17.56132 -17.39011 -16.72012 -15.90910 -15.63548 -15.49639 -14.81757 -14.66454 -14.43863 -14.33778 -14.31963 -13.93549 -13.86238 -13.58389 -13.39210 -13.34344 -13.30059 -13.03254 -12.96974 -12.82153 -12.73609 -12.58767 -12.48174 -12.33906 -12.16060 -12.13156 -12.02535 -11.96463 -11.71735 -11.53162 -11.50111 -11.40477 -11.11866 -10.93901 -10.64302 -10.54133 -10.34134 -10.33218 -10.04408 -9.21058 -7.67979 -7.52522 -7.01415 -4.19341 -3.83982 -2.56074 -0.55146 -0.01227 0.29198 2.12590 3.06371 3.25628 3.46241 3.66078 3.78780 4.04674 4.46381 4.52377 4.54251 4.81442 4.83754 4.87426 5.09624 5.23352 5.33121 5.35968 5.42822 5.61313 5.91412 6.02670 6.06791 6.26899 6.35233 6.49362 6.53648 6.78629 6.95280 7.24826 10.47527 10.83749 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.018748 B = 0.003553 C = 0.003492 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1493.128867 B = 7878.511967 C = 8015.670705 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C 0.144 3.856 3 C -0.165 4.165 4 N -0.950 5.950 5 C 0.050 3.950 6 C 0.486 3.514 7 O -0.675 6.675 8 O -0.698 6.698 9 S 2.684 3.316 10 O -0.926 6.926 11 O -0.944 6.944 12 C -0.673 4.673 13 C 0.031 3.969 14 C -0.131 4.131 15 C 0.407 3.593 16 F -0.011 7.011 17 F -0.231 7.231 18 F -0.228 7.228 19 F -0.121 7.121 20 F -0.183 7.183 21 C -0.129 4.129 22 C 0.034 3.966 23 H 0.045 0.955 24 H 0.081 0.919 25 H 0.064 0.936 26 H 0.091 0.909 27 H 0.065 0.935 28 H 0.050 0.950 29 H 0.067 0.933 30 H 0.077 0.923 31 H 0.080 0.920 32 H 0.190 0.810 33 H 0.187 0.813 34 H 0.187 0.813 35 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.135 2.437 -8.276 15.715 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 -0.203 4.203 2 C 0.039 3.961 3 C -0.224 4.224 4 N -0.791 5.791 5 C -0.077 4.077 6 C 0.319 3.681 7 O -0.590 6.590 8 O -0.614 6.614 9 S 2.767 3.233 10 O -0.916 6.916 11 O -0.934 6.934 12 C -0.751 4.751 13 C 0.012 3.988 14 C -0.149 4.149 15 C 0.400 3.600 16 F -0.011 7.011 17 F -0.228 7.228 18 F -0.225 7.225 19 F -0.120 7.120 20 F -0.181 7.181 21 C -0.147 4.147 22 C 0.015 3.985 23 H 0.064 0.936 24 H 0.100 0.900 25 H 0.083 0.917 26 H 0.109 0.891 27 H 0.084 0.916 28 H 0.069 0.931 29 H 0.085 0.915 30 H 0.095 0.905 31 H 0.099 0.901 32 H 0.207 0.793 33 H 0.204 0.796 34 H 0.204 0.796 35 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges 12.546 1.445 -8.202 15.059 hybrid contribution 2.438 1.220 -0.018 2.727 sum 14.984 2.666 -8.220 17.297 Atomic orbital electron populations 1.22108 0.92891 1.04598 1.00708 1.20906 0.97071 0.92305 0.85860 1.22237 1.00476 0.96823 1.02900 1.57045 1.60519 1.48683 1.12882 1.22886 1.04269 1.00652 0.79903 1.18370 0.84307 0.80722 0.84682 1.90618 1.64743 1.44779 1.58814 1.90687 1.71669 1.69731 1.29320 1.02867 0.72216 0.73954 0.74290 1.93636 1.84232 1.67679 1.46075 1.93565 1.82842 1.75493 1.41547 1.32657 1.30313 1.13548 0.98582 1.21277 0.88855 0.89782 0.98871 1.21967 0.91600 1.01793 0.99547 1.27144 0.42841 0.95289 0.94770 1.99967 1.13076 1.97412 1.90671 1.99926 1.88827 1.38957 1.95122 1.99927 1.97223 1.99604 1.25791 1.99955 1.95441 1.68437 1.48182 1.99916 1.31785 1.95554 1.90889 1.22044 0.93661 1.00844 0.98166 1.21366 0.87423 0.89890 0.99778 0.93638 0.90006 0.91710 0.89074 0.91620 0.93054 0.91455 0.90488 0.90132 0.79335 0.79587 0.79636 0.79031 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 195. 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 -0.14 -2.57 7.76 37.16 0.29 -2.28 16 2 C 0.14 2.13 3.24 -67.93 -0.22 1.91 16 3 C -0.17 -1.88 9.16 37.16 0.34 -1.54 16 4 N -0.95 -16.25 2.35 -108.57 -0.26 -16.51 16 5 C 0.05 1.02 5.48 -5.19 -0.03 0.99 16 6 C 0.49 14.06 6.93 36.01 0.25 14.31 16 7 O -0.67 -20.92 14.31 -20.23 -0.29 -21.21 16 8 O -0.70 -23.14 18.00 -20.23 -0.36 -23.51 16 9 S 2.68 41.78 5.63 -107.50 -0.61 41.18 16 10 O -0.93 -17.86 16.25 -57.17 -0.93 -18.79 16 11 O -0.94 -15.54 15.85 -57.17 -0.91 -16.44 16 12 C -0.67 -6.81 5.97 -39.58 -0.24 -7.05 16 13 C 0.03 0.24 9.52 -39.58 -0.38 -0.14 16 14 C -0.13 -1.06 8.62 -39.59 -0.34 -1.40 16 15 C 0.41 4.21 4.82 -39.59 -0.19 4.02 16 16 F -0.01 -0.19 16.66 2.25 0.04 -0.15 16 17 F -0.23 -3.59 15.31 2.25 0.03 -3.55 16 18 F -0.23 -3.46 15.31 2.25 0.03 -3.42 16 19 F -0.12 -1.74 15.31 2.25 0.03 -1.71 16 20 F -0.18 -2.78 15.31 2.25 0.03 -2.75 16 21 C -0.13 -1.10 8.62 -39.58 -0.34 -1.44 16 22 C 0.03 0.29 9.52 -39.58 -0.38 -0.08 16 23 H 0.04 0.64 8.14 -51.93 -0.42 0.22 16 24 H 0.08 1.73 6.94 -51.93 -0.36 1.37 16 25 H 0.06 1.34 6.53 -51.93 -0.34 1.00 16 26 H 0.09 1.13 6.91 -51.93 -0.36 0.77 16 27 H 0.06 0.82 6.69 -51.93 -0.35 0.47 16 28 H 0.05 0.47 8.14 -51.93 -0.42 0.05 16 29 H 0.07 0.64 8.14 -51.93 -0.42 0.21 16 30 H 0.08 1.39 7.61 -51.93 -0.40 1.00 16 31 H 0.08 1.46 6.45 -51.93 -0.33 1.12 16 32 H 0.19 0.99 7.62 -52.49 -0.40 0.59 16 33 H 0.19 1.22 7.40 -52.49 -0.39 0.83 16 34 H 0.19 1.30 7.40 -52.48 -0.39 0.91 16 35 H 0.19 1.39 7.62 -52.49 -0.40 1.00 16 LS Contribution 325.54 15.07 4.91 4.91 Total: -1.00 -40.63 325.54 -4.48 -45.11 By element: Atomic # 1 Polarization: 14.51 SS G_CDS: -4.98 Total: 9.53 kcal Atomic # 6 Polarization: 8.53 SS G_CDS: -1.23 Total: 7.30 kcal Atomic # 7 Polarization: -16.25 SS G_CDS: -0.26 Total: -16.51 kcal Atomic # 8 Polarization: -77.45 SS G_CDS: -2.49 Total: -79.94 kcal Atomic # 9 Polarization: -11.76 SS G_CDS: 0.18 Total: -11.58 kcal Atomic # 16 Polarization: 41.78 SS G_CDS: -0.61 Total: 41.18 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -40.63 -4.48 -45.11 kcal The number of atoms in the molecule is 35 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. REAL300007605065.mol2 36 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 258.984 kcal (2) G-P(sol) polarization free energy of solvation -40.629 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 218.355 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.484 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.113 kcal (6) G-S(sol) free energy of system = (1) + (5) 213.871 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.50 seconds