Wall clock time and date at job start Mon Jan 13 2020 20:05:14 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 1.65601 * 120.00018 * 164.99975 * 5 4 2 7 7 O 1.42104 * 106.40193 * 178.54166 * 6 5 4 8 8 O 1.42096 * 106.40566 * 311.46607 * 6 5 4 9 9 C 1.76195 * 107.21631 * 65.00619 * 6 5 4 10 10 C 1.38214 * 120.00015 * 270.27109 * 9 6 5 11 11 C 1.38253 * 120.00323 * 180.02562 * 10 9 6 12 12 C 1.38221 * 120.00073 * 359.97438 * 11 10 9 13 13 C 1.38255 * 119.99788 * 359.97438 * 12 11 10 14 Xx 1.80994 * 119.99963 * 179.97438 * 13 12 11 15 14 F 9.19340 * 94.34275 * 140.59489 * 2 1 3 16 15 F 1.60999 * 90.00294 * 314.99935 * 14 13 12 17 16 F 1.61001 * 90.00285 * 135.00139 * 14 13 12 18 17 F 1.61000 * 90.00132 * 45.00306 * 14 13 12 19 18 F 1.61000 * 90.00278 * 225.00015 * 14 13 12 20 19 C 1.38217 * 119.99739 * 359.81291 * 13 12 11 21 20 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 22 21 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 23 22 H 0.97002 * 120.00192 * 345.00352 * 5 4 2 24 23 H 1.07993 * 119.99697 * 359.97438 * 10 9 6 25 24 H 1.07998 * 120.00098 * 179.97438 * 11 10 9 26 25 H 1.07994 * 120.00174 * 179.97438 * 12 11 10 27 26 H 1.08008 * 119.99790 * 180.02562 * 20 13 12 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 1.5357 -3.9498 -0.3519 7 8 0.4002 -4.7951 -0.2273 8 8 2.2984 -3.8437 -1.5461 9 6 2.6597 -4.4369 0.9146 10 6 4.0088 -4.1672 0.7824 11 6 4.8909 -4.5498 1.7759 12 6 4.4235 -5.2015 2.9017 13 6 3.0738 -5.4703 3.0344 14 9 1.9154 -7.0831 5.8192 15 9 3.6714 -7.3812 4.3982 16 9 1.2522 -5.2675 4.6184 17 9 3.3743 -5.3765 5.4363 18 9 1.5493 -7.2720 3.5802 19 6 2.1915 -5.0839 2.0432 20 1 2.5995 -1.3670 -0.8835 21 1 2.5994 -1.3585 0.8964 22 1 0.0890 -2.2589 0.2289 23 1 4.3741 -3.6584 -0.0973 24 1 5.9451 -4.3395 1.6724 25 1 5.1126 -5.5007 3.6775 26 1 1.1371 -5.2935 2.1471 RHF calculation, no. of doubly occupied orbitals= 55 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300007568689.mol2 27 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 20:05:14 Heat of formation + Delta-G solvation = 203.150413 kcal Electronic energy + Delta-G solvation = -25903.164752 eV Core-core repulsion = 20698.378070 eV Total energy + Delta-G solvation = -5204.786682 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 308.020 amu Computer time = 21.77 seconds Orbital eigenvalues (eV) -43.17108 -43.02767 -42.91151 -42.79833 -42.57705 -40.49140 -37.63795 -37.35251 -36.04134 -34.13713 -32.65719 -32.46025 -31.98684 -26.16183 -24.45106 -23.53423 -19.69762 -18.70987 -18.46178 -17.39635 -16.84572 -16.83160 -15.78283 -15.28126 -14.71648 -14.67071 -14.30548 -14.29805 -13.86125 -13.68516 -13.55720 -13.34763 -13.31629 -13.11483 -12.95193 -12.91851 -12.70382 -12.68957 -12.58255 -12.55468 -12.33481 -12.28963 -12.18857 -11.96349 -11.95391 -11.60667 -11.29118 -10.84755 -10.61776 -10.32392 -10.09336 -9.27430 -7.99134 -7.85473 -7.47923 -4.07045 -3.56584 -2.63359 -0.54302 -0.19749 0.14573 2.07596 2.89622 3.19171 3.37881 3.51660 3.81931 3.86348 3.94311 4.45075 4.54816 4.74881 4.95509 4.98170 5.10703 5.27654 5.51722 6.20565 6.35188 6.36544 7.35663 10.20150 10.54914 Molecular weight = 308.02amu Principal moments of inertia in cm(-1) A = 0.018415 B = 0.005080 C = 0.004934 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1520.119023 B = 5510.630053 C = 5673.415942 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.681 6.681 2 C 0.496 3.504 3 O -0.686 6.686 4 C 0.041 3.959 5 N -1.076 6.076 6 S 2.688 3.312 7 O -0.947 6.947 8 O -0.937 6.937 9 C -0.625 4.625 10 C -0.005 4.005 11 C -0.079 4.079 12 C -0.061 4.061 13 C 0.342 3.658 14 F -0.129 7.129 15 F -0.180 7.180 16 F -0.150 7.150 17 F -0.173 7.173 18 F -0.156 7.156 19 C -0.011 4.011 20 H 0.083 0.917 21 H 0.064 0.936 22 H 0.431 0.569 23 H 0.184 0.816 24 H 0.187 0.813 25 H 0.187 0.813 26 H 0.192 0.808 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.539 -13.324 1.863 17.724 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 -0.596 6.596 2 C 0.329 3.671 3 O -0.601 6.601 4 C -0.088 4.088 5 N -0.845 5.845 6 S 2.769 3.231 7 O -0.936 6.936 8 O -0.926 6.926 9 C -0.704 4.704 10 C -0.023 4.023 11 C -0.097 4.097 12 C -0.078 4.078 13 C 0.335 3.665 14 F -0.129 7.129 15 F -0.178 7.178 16 F -0.149 7.149 17 F -0.170 7.170 18 F -0.155 7.155 19 C -0.029 4.029 20 H 0.101 0.899 21 H 0.083 0.917 22 H 0.272 0.728 23 H 0.202 0.798 24 H 0.204 0.796 25 H 0.204 0.796 26 H 0.209 0.791 Dipole moment (debyes) X Y Z Total from point charges 11.321 -13.474 1.147 17.636 hybrid contribution -0.159 -0.935 2.095 2.300 sum 11.162 -14.409 3.243 18.513 Atomic orbital electron populations 1.90644 1.17559 1.89532 1.61894 1.18060 0.86568 0.85612 0.76860 1.90709 1.73929 1.33027 1.62473 1.22692 0.93106 0.92091 1.00950 1.55059 1.20742 1.21473 1.87269 1.02707 0.73335 0.73238 0.73859 1.93628 1.47759 1.66006 1.86256 1.93632 1.72853 1.86395 1.39763 1.32392 1.13243 1.11480 1.13303 1.21737 0.90551 0.90814 0.99202 1.21694 1.02486 0.96634 0.88916 1.22113 0.91644 0.94710 0.99350 1.26846 0.88304 0.93972 0.57405 1.99997 1.49297 1.96378 1.67211 1.99922 1.28051 1.92922 1.96918 1.99922 1.46099 1.85244 1.83607 1.99922 1.37840 1.95988 1.83275 1.99922 1.56506 1.97911 1.61134 1.21345 1.04388 0.91234 0.85956 0.89899 0.91749 0.72799 0.79835 0.79605 0.79560 0.79086 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 927. 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 -21.42 16.62 -20.23 -0.34 -21.76 15 2 C 0.50 14.26 8.12 36.00 0.29 14.55 15 3 O -0.69 -22.19 18.00 -20.23 -0.36 -22.55 15 4 C 0.04 0.80 6.78 -5.20 -0.04 0.77 15 5 N -1.08 -18.41 5.93 -11.66 -0.07 -18.48 15 6 S 2.69 36.24 5.74 -107.50 -0.62 35.63 15 7 O -0.95 -14.68 17.28 -57.17 -0.99 -15.67 15 8 O -0.94 -13.89 16.76 -57.17 -0.96 -14.85 15 9 C -0.63 -6.20 5.95 -39.58 -0.24 -6.44 15 10 C 0.00 -0.03 9.52 -39.58 -0.38 -0.41 15 11 C -0.08 -0.33 10.05 -39.58 -0.40 -0.73 15 12 C -0.06 -0.41 8.62 -39.58 -0.34 -0.75 15 13 C 0.34 3.78 4.82 -39.58 -0.19 3.59 15 14 F -0.13 -2.53 16.66 2.25 0.04 -2.49 15 15 F -0.18 -2.83 15.32 2.25 0.03 -2.79 15 16 F -0.15 -2.64 15.30 2.25 0.03 -2.60 15 17 F -0.17 -2.79 15.31 2.25 0.03 -2.75 15 18 F -0.16 -2.66 15.32 2.25 0.03 -2.62 15 19 C -0.01 -0.12 8.10 -39.58 -0.32 -0.44 15 20 H 0.08 1.48 7.75 -51.93 -0.40 1.08 15 21 H 0.06 1.06 8.14 -51.93 -0.42 0.64 15 22 H 0.43 7.91 7.70 -34.47 -0.27 7.65 15 23 H 0.18 0.85 7.62 -52.49 -0.40 0.45 15 24 H 0.19 -0.03 8.06 -52.49 -0.42 -0.46 15 25 H 0.19 0.94 7.40 -52.49 -0.39 0.55 15 26 H 0.19 2.14 6.96 -52.48 -0.37 1.77 15 LS Contribution 273.83 15.07 4.13 4.13 Total: -1.00 -41.70 273.83 -3.30 -45.00 By element: Atomic # 1 Polarization: 14.34 SS G_CDS: -2.67 Total: 11.68 kcal Atomic # 6 Polarization: 11.76 SS G_CDS: -1.61 Total: 10.15 kcal Atomic # 7 Polarization: -18.41 SS G_CDS: -0.07 Total: -18.48 kcal Atomic # 8 Polarization: -72.18 SS G_CDS: -2.65 Total: -74.83 kcal Atomic # 9 Polarization: -13.44 SS G_CDS: 0.18 Total: -13.27 kcal Atomic # 16 Polarization: 36.24 SS G_CDS: -0.62 Total: 35.63 kcal Total LS contribution 4.13 Total: 4.13 kcal Total: -41.70 -3.30 -45.00 kcal The number of atoms in the molecule is 26 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300007568689.mol2 27 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 248.153 kcal (2) G-P(sol) polarization free energy of solvation -41.700 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 206.453 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.303 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.003 kcal (6) G-S(sol) free energy of system = (1) + (5) 203.150 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.77 seconds