Wall clock time and date at job start Mon Jan 13 2020 19:40:51 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 N 1.46499 * 109.47025 * 359.97438 * 4 2 1 6 6 S 1.65596 * 120.00448 * 265.00287 * 5 4 2 7 7 O 1.42098 * 106.40638 * 178.53774 * 6 5 4 8 8 O 1.42103 * 106.40394 * 311.46213 * 6 5 4 9 9 C 1.76200 * 107.21907 * 64.99791 * 6 5 4 10 10 C 1.38211 * 120.00248 * 270.27637 * 9 6 5 11 11 C 1.38257 * 120.00049 * 179.97438 * 10 9 6 12 12 C 1.38218 * 120.00242 * 359.97438 * 11 10 9 13 13 C 1.38255 * 119.99652 * 359.97438 * 12 11 10 14 Xx 1.80998 * 119.99740 * 179.97438 * 13 12 11 15 14 F 7.47611 * 21.39035 * 101.68193 * 2 1 3 16 15 F 1.60995 * 90.00230 * 314.99749 * 14 13 12 17 16 F 1.61004 * 90.00153 * 134.99768 * 14 13 12 18 17 F 1.60999 * 90.00067 * 44.99955 * 14 13 12 19 18 F 1.60998 * 89.99963 * 224.99601 * 14 13 12 20 19 C 1.38218 * 120.00459 * 359.80895 * 13 12 11 21 20 C 1.52997 * 109.47605 * 119.99662 * 4 2 1 22 21 C 1.53778 * 113.61583 * 327.50450 * 21 4 2 23 22 C 1.53778 * 87.08220 * 139.97503 * 22 21 4 24 23 C 1.53772 * 87.08324 * 334.56974 * 23 22 21 25 24 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 26 25 H 0.97004 * 120.00021 * 85.00555 * 5 4 2 27 26 H 1.08004 * 120.00012 * 359.97438 * 10 9 6 28 27 H 1.07995 * 119.99810 * 179.97438 * 11 10 9 29 28 H 1.07993 * 119.99767 * 179.97438 * 12 11 10 30 29 H 1.07995 * 120.00165 * 180.02562 * 20 13 12 31 30 H 1.09003 * 112.84876 * 196.19490 * 21 4 2 32 31 H 1.08993 * 113.61551 * 254.52971 * 22 21 4 33 32 H 1.09005 * 113.61073 * 25.43287 * 22 21 4 34 33 H 1.09009 * 113.60830 * 89.12000 * 23 22 21 35 34 H 1.08996 * 113.61827 * 220.01460 * 23 22 21 36 35 H 1.09000 * 113.61726 * 270.88041 * 24 23 22 37 36 H 1.09001 * 113.61921 * 139.97977 * 24 23 22 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 7 1.0209 -2.4185 0.0120 6 16 0.5783 -3.1221 1.4442 7 8 -0.3674 -4.1319 1.1200 8 8 1.7826 -3.3835 2.1519 9 6 -0.2921 -1.9059 2.3758 10 6 0.3968 -1.0667 3.2311 11 6 -0.2862 -0.1120 3.9616 12 6 -1.6578 0.0035 3.8363 13 6 -2.3467 -0.8352 2.9800 14 9 -5.7419 -0.5521 2.6702 15 9 -4.2802 -0.5809 4.4171 16 9 -4.0059 -0.7877 1.2155 17 9 -4.0002 0.9167 2.7251 18 9 -4.2858 -2.2854 2.9075 19 6 -1.6635 -1.7866 2.2462 20 6 2.8524 -1.3920 -1.2427 21 6 2.2501 -0.6889 -2.4706 22 6 3.6713 -0.1933 -2.7859 23 6 3.9695 -0.3359 -1.2841 24 1 2.5994 -1.3585 0.8964 25 1 0.6498 -2.7438 -0.8232 26 1 1.4686 -1.1567 3.3287 27 1 0.2521 0.5434 4.6302 28 1 -2.1912 0.7490 4.4073 29 1 -2.2017 -2.4415 1.5770 30 1 3.2012 -2.4047 -1.4450 31 1 1.8522 -1.3771 -3.2162 32 1 1.5546 0.1115 -2.2179 33 1 4.2437 -0.8781 -3.4117 34 1 3.7057 0.8362 -3.1421 35 1 3.7441 0.5609 -0.7071 36 1 4.9597 -0.7392 -1.0718 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. 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 REAL300008134442.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 19:40:51 Heat of formation + Delta-G solvation = 226.515779 kcal Electronic energy + Delta-G solvation = -34846.786776 eV Core-core repulsion = 29048.174295 eV Total energy + Delta-G solvation = -5798.612481 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 10.11 seconds Orbital eigenvalues (eV) -42.78114 -42.63674 -42.50311 -42.41596 -42.12368 -39.98885 -39.22995 -37.27313 -36.47336 -35.91588 -34.10915 -32.39291 -32.16241 -31.51141 -27.46366 -25.02795 -24.03321 -23.10998 -22.88393 -19.71875 -19.24925 -18.17177 -17.97867 -17.39307 -16.60081 -16.43266 -15.81092 -15.07710 -14.84114 -14.64833 -14.38016 -14.19551 -13.96125 -13.79069 -13.53879 -13.14734 -13.04127 -12.94561 -12.83950 -12.73207 -12.66800 -12.52048 -12.48358 -12.25346 -12.23752 -12.21419 -12.16195 -12.09443 -12.00582 -11.94617 -11.68799 -11.46043 -11.34717 -11.13344 -10.72827 -10.27811 -10.25373 -10.10782 -10.06047 -9.93061 -9.71930 -9.69958 -9.50069 -7.88376 -7.78074 -7.16039 -3.66763 -3.18214 -2.19252 -0.04601 0.34126 0.44335 2.56916 3.01030 3.66470 3.70958 3.85172 4.27439 4.31104 4.42580 4.73595 4.89778 5.00336 5.14435 5.18850 5.25054 5.37428 5.39213 5.41659 5.42862 5.75081 5.75615 5.89437 5.98812 6.19563 6.33549 6.38500 6.42618 6.56192 6.75284 6.81921 7.18473 7.33445 10.22362 10.59498 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014266 B = 0.004138 C = 0.003845 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1962.206206 B = 6765.517440 C = 7280.551141 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.679 6.679 2 C 0.486 3.514 3 O -0.681 6.681 4 C 0.075 3.925 5 N -1.072 6.072 6 S 2.701 3.299 7 O -0.953 6.953 8 O -0.946 6.946 9 C -0.605 4.605 10 C 0.000 4.000 11 C -0.078 4.078 12 C -0.062 4.062 13 C 0.359 3.641 14 F -0.153 7.153 15 F -0.192 7.192 16 F -0.132 7.132 17 F -0.161 7.161 18 F -0.178 7.178 19 C 0.007 3.993 20 C -0.099 4.099 21 C -0.135 4.135 22 C -0.141 4.141 23 C -0.135 4.135 24 H 0.085 0.915 25 H 0.419 0.581 26 H 0.175 0.825 27 H 0.183 0.817 28 H 0.186 0.814 29 H 0.191 0.809 30 H 0.083 0.917 31 H 0.054 0.946 32 H 0.098 0.902 33 H 0.067 0.933 34 H 0.062 0.938 35 H 0.118 0.882 36 H 0.053 0.947 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.948 -4.409 5.301 9.106 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 -0.594 6.594 2 C 0.319 3.681 3 O -0.596 6.596 4 C -0.034 4.034 5 N -0.834 5.834 6 S 2.783 3.217 7 O -0.943 6.943 8 O -0.936 6.936 9 C -0.686 4.686 10 C -0.018 4.018 11 C -0.096 4.096 12 C -0.079 4.079 13 C 0.352 3.648 14 F -0.153 7.153 15 F -0.190 7.190 16 F -0.130 7.130 17 F -0.160 7.160 18 F -0.176 7.176 19 C -0.012 4.012 20 C -0.119 4.119 21 C -0.172 4.172 22 C -0.178 4.178 23 C -0.173 4.173 24 H 0.103 0.897 25 H 0.254 0.746 26 H 0.193 0.807 27 H 0.200 0.800 28 H 0.203 0.797 29 H 0.208 0.792 30 H 0.101 0.899 31 H 0.073 0.927 32 H 0.116 0.884 33 H 0.086 0.914 34 H 0.081 0.919 35 H 0.136 0.864 36 H 0.072 0.928 Dipole moment (debyes) X Y Z Total from point charges 5.984 -4.786 5.779 9.598 hybrid contribution -1.830 0.491 -0.513 1.963 sum 4.154 -4.294 5.266 7.964 Atomic orbital electron populations 1.90688 1.17173 1.89938 1.61610 1.18373 0.86697 0.85929 0.77065 1.90645 1.73543 1.33235 1.62204 1.22633 0.90761 0.90611 0.99388 1.54902 1.57065 1.49057 1.22380 1.02031 0.73596 0.72735 0.73290 1.93611 1.63188 1.54175 1.83334 1.93618 1.43905 1.82659 1.73428 1.31873 0.98984 1.22060 1.15687 1.21509 1.02380 0.89193 0.88756 1.21520 0.87446 0.99415 1.01251 1.22062 0.92018 0.98085 0.95773 1.26738 0.32528 1.01756 1.03761 2.00000 1.97152 1.64527 1.53614 1.99918 1.97353 1.85880 1.35838 1.99925 1.88242 1.87298 1.37545 1.99922 1.88150 1.46774 1.81143 1.99919 1.97583 1.43024 1.77057 1.21212 0.89930 0.94682 0.95350 1.22464 0.96716 0.98340 0.94410 1.23014 0.96913 1.00628 0.96651 1.22717 0.97408 1.00729 0.96977 1.23159 0.96227 1.01062 0.96816 0.89728 0.74569 0.80742 0.79978 0.79661 0.79230 0.89871 0.92749 0.88401 0.91397 0.91882 0.86437 0.92827 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 189. 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 -0.68 -18.29 16.52 -20.23 -0.33 -18.63 16 2 C 0.49 11.96 5.43 36.00 0.20 12.15 16 3 O -0.68 -18.90 15.14 -20.23 -0.31 -19.21 16 4 C 0.07 1.43 2.96 -69.09 -0.20 1.22 16 5 N -1.07 -17.89 4.96 -5.89 -0.03 -17.92 16 6 S 2.70 41.84 5.72 -107.50 -0.61 41.23 16 7 O -0.95 -15.99 17.28 -57.17 -0.99 -16.98 16 8 O -0.95 -15.04 16.63 -57.17 -0.95 -15.99 16 9 C -0.61 -9.15 5.14 -39.58 -0.20 -9.36 16 10 C 0.00 0.00 9.52 -39.58 -0.38 -0.37 16 11 C -0.08 -0.80 10.05 -39.58 -0.40 -1.20 16 12 C -0.06 -0.77 8.62 -39.58 -0.34 -1.12 16 13 C 0.36 5.93 4.82 -39.58 -0.19 5.74 16 14 F -0.15 -3.57 16.67 2.25 0.04 -3.53 16 15 F -0.19 -3.74 15.31 2.25 0.03 -3.70 16 16 F -0.13 -2.95 15.30 2.25 0.03 -2.92 16 17 F -0.16 -3.41 15.32 2.25 0.03 -3.38 16 18 F -0.18 -3.67 15.31 2.25 0.03 -3.64 16 19 C 0.01 0.11 8.10 -39.58 -0.32 -0.21 16 20 C -0.10 -1.70 3.83 -89.81 -0.34 -2.04 16 21 C -0.13 -2.41 7.29 -25.92 -0.19 -2.60 16 22 C -0.14 -2.20 8.08 -25.92 -0.21 -2.41 16 23 C -0.13 -2.27 7.39 -25.92 -0.19 -2.46 16 24 H 0.08 1.50 7.50 -51.93 -0.39 1.11 16 25 H 0.42 6.34 8.84 -34.46 -0.30 6.04 16 26 H 0.18 1.77 7.62 -52.48 -0.40 1.37 16 27 H 0.18 1.01 8.06 -52.49 -0.42 0.59 16 28 H 0.19 1.90 7.40 -52.49 -0.39 1.51 16 29 H 0.19 3.05 6.96 -52.49 -0.37 2.68 16 30 H 0.08 1.23 8.14 -51.93 -0.42 0.81 16 31 H 0.05 0.85 8.14 -51.93 -0.42 0.43 16 32 H 0.10 2.17 6.04 -51.93 -0.31 1.86 16 33 H 0.07 0.89 8.14 -51.92 -0.42 0.47 16 34 H 0.06 0.99 8.14 -51.93 -0.42 0.56 16 35 H 0.12 2.36 5.84 -51.93 -0.30 2.06 16 36 H 0.05 0.77 8.14 -51.93 -0.42 0.34 16 LS Contribution 334.34 15.07 5.04 5.04 Total: -1.00 -36.67 334.34 -5.78 -42.45 By element: Atomic # 1 Polarization: 24.84 SS G_CDS: -5.00 Total: 19.84 kcal Atomic # 6 Polarization: 0.11 SS G_CDS: -2.77 Total: -2.66 kcal Atomic # 7 Polarization: -17.89 SS G_CDS: -0.03 Total: -17.92 kcal Atomic # 8 Polarization: -68.22 SS G_CDS: -2.58 Total: -70.80 kcal Atomic # 9 Polarization: -17.35 SS G_CDS: 0.18 Total: -17.17 kcal Atomic # 16 Polarization: 41.84 SS G_CDS: -0.61 Total: 41.23 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -36.67 -5.78 -42.45 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. REAL300008134442.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 268.965 kcal (2) G-P(sol) polarization free energy of solvation -36.666 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 232.299 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.783 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.449 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.516 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.11 seconds