Wall clock time and date at job start Thu Jan 16 2020 21:54:40 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 C 1.53004 * 109.47217 * 359.97438 * 4 2 1 6 6 H 1.09000 * 109.46568 * 54.99939 * 5 4 2 7 7 O 1.42898 * 109.47035 * 295.00753 * 5 4 2 8 8 C 1.52997 * 109.47352 * 175.00126 * 5 4 2 9 9 N 1.46500 * 109.46970 * 185.00396 * 8 5 4 10 10 S 1.65606 * 119.99920 * 165.00291 * 9 8 5 11 11 O 1.42103 * 106.40070 * 178.53945 * 10 9 8 12 12 O 1.42098 * 106.39912 * 311.45746 * 10 9 8 13 13 C 1.76198 * 107.21831 * 65.00102 * 10 9 8 14 14 C 1.38216 * 119.99583 * 270.27429 * 13 10 9 15 15 C 1.38257 * 120.00123 * 180.02562 * 14 13 10 16 16 C 1.38215 * 119.99636 * 359.97396 * 15 14 13 17 17 C 1.38256 * 120.00445 * 359.97438 * 16 15 14 18 Xx 1.80990 * 120.00230 * 179.97438 * 17 16 15 19 18 F 9.20964 * 143.13906 * 113.95573 * 5 1 2 20 19 F 1.61003 * 90.00342 * 315.00032 * 18 17 16 21 20 F 1.61005 * 90.00248 * 135.00190 * 18 17 16 22 21 F 1.60996 * 90.00208 * 45.00079 * 18 17 16 23 22 F 1.61007 * 90.00113 * 225.00050 * 18 17 16 24 23 C 1.38220 * 119.99507 * 359.81222 * 17 16 15 25 24 H 1.08996 * 109.48014 * 119.99946 * 4 2 1 26 25 H 1.09003 * 109.47072 * 240.00388 * 4 2 1 27 26 H 0.96700 * 114.00032 * 299.99226 * 7 5 4 28 27 H 1.08997 * 109.47040 * 305.00344 * 8 5 4 29 28 H 1.09004 * 109.46867 * 65.00456 * 8 5 4 30 29 H 0.97001 * 120.00274 * 344.99619 * 9 8 5 31 30 H 1.07998 * 119.99928 * 359.97291 * 14 13 10 32 31 H 1.07997 * 120.00107 * 179.97438 * 15 14 13 33 32 H 1.08002 * 119.99528 * 179.97438 * 16 15 14 34 33 H 1.07999 * 119.99414 * 179.97438 * 24 17 16 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 6 0.9787 -2.4680 0.0123 6 1 0.2942 -2.3653 -0.8298 7 8 0.2367 -2.4540 1.2334 8 6 1.7395 -3.7900 -0.1072 9 7 0.7841 -4.8947 -0.2216 10 16 1.2976 -6.3840 -0.7321 11 8 0.1583 -7.2329 -0.7032 12 8 2.0717 -6.1619 -1.9028 13 6 2.4080 -6.9999 0.4894 14 6 3.7592 -6.7237 0.3971 15 6 4.6307 -7.2073 1.3552 16 6 4.1507 -7.9665 2.4057 17 6 2.7990 -8.2419 2.4987 18 9 1.6096 -10.1194 5.0990 19 9 3.3779 -10.2820 3.6697 20 9 0.9632 -8.1913 4.0784 21 9 3.0772 -8.3902 4.9005 22 9 1.2639 -10.0831 2.8475 23 6 1.9272 -7.7546 1.5432 24 1 2.5995 -1.3670 -0.8835 25 1 2.5994 -1.3585 0.8964 26 1 0.7830 -2.5415 2.0266 27 1 2.3740 -3.7652 -0.9931 28 1 2.3579 -3.9346 0.7787 29 1 -0.1493 -4.7538 0.0019 30 1 4.1343 -6.1309 -0.4240 31 1 5.6865 -6.9919 1.2828 32 1 4.8315 -8.3447 3.1540 33 1 0.8714 -7.9701 1.6156 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. 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 REAL300017815253.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 21:54:40 Heat of formation + Delta-G solvation = 152.870369 kcal Electronic energy + Delta-G solvation = -31904.789445 eV Core-core repulsion = 26068.065027 eV Total energy + Delta-G solvation = -5836.724418 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 35.92 seconds Orbital eigenvalues (eV) -43.35139 -43.20600 -43.10360 -42.99455 -42.78322 -40.76293 -38.24782 -37.81688 -36.46918 -36.44675 -34.44140 -32.92975 -32.26218 -32.17625 -30.37258 -26.03358 -24.74451 -23.81251 -21.73533 -20.10162 -18.88032 -18.11370 -18.03295 -17.24205 -17.13844 -16.38716 -15.90078 -15.52964 -15.33159 -14.92094 -14.64117 -14.52183 -14.05719 -13.99586 -13.75402 -13.68932 -13.62971 -13.50795 -13.41900 -13.30868 -13.14227 -13.13528 -12.87524 -12.80759 -12.76294 -12.71236 -12.66146 -12.57450 -12.52556 -12.48258 -12.09368 -11.97151 -11.48769 -11.09367 -10.86291 -10.75768 -10.56853 -10.46602 -10.27831 -9.95709 -9.55533 -7.61074 -7.50445 -7.09900 -4.26009 -3.75183 -2.86437 -0.83673 -0.46232 -0.29410 1.79185 2.39316 2.92638 3.05233 3.13105 3.55253 3.57582 3.65795 4.07121 4.30507 4.46495 4.65002 4.68455 4.71300 4.77419 5.01261 5.05785 5.24137 5.39450 5.58408 5.93250 6.15651 6.49859 6.63021 6.82081 6.84123 8.17251 10.56128 10.92959 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.013930 B = 0.003263 C = 0.003068 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2009.552848 B = 8579.503456 C = 9125.350501 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.680 6.680 2 C 0.492 3.508 3 O -0.707 6.707 4 C -0.218 4.218 5 C 0.126 3.874 6 H 0.109 0.891 7 O -0.538 6.538 8 C 0.072 3.928 9 N -1.097 6.097 10 S 2.694 3.306 11 O -0.939 6.939 12 O -0.931 6.931 13 C -0.631 4.631 14 C -0.006 4.006 15 C -0.078 4.078 16 C -0.057 4.057 17 C 0.344 3.656 18 F -0.121 7.121 19 F -0.176 7.176 20 F -0.155 7.155 21 F -0.172 7.172 22 F -0.157 7.157 23 C -0.010 4.010 24 H 0.070 0.930 25 H 0.063 0.937 26 H 0.360 0.640 27 H 0.092 0.908 28 H 0.067 0.933 29 H 0.431 0.569 30 H 0.184 0.816 31 H 0.188 0.812 32 H 0.189 0.811 33 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.618 -21.437 0.403 24.386 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 -0.595 6.595 2 C 0.327 3.673 3 O -0.625 6.625 4 C -0.260 4.260 5 C 0.065 3.935 6 H 0.127 0.873 7 O -0.341 6.341 8 C -0.054 4.054 9 N -0.862 5.862 10 S 2.776 3.224 11 O -0.928 6.928 12 O -0.920 6.920 13 C -0.711 4.711 14 C -0.024 4.024 15 C -0.096 4.096 16 C -0.075 4.075 17 C 0.336 3.664 18 F -0.121 7.121 19 F -0.174 7.174 20 F -0.153 7.153 21 F -0.170 7.170 22 F -0.155 7.155 23 C -0.029 4.029 24 H 0.089 0.911 25 H 0.082 0.918 26 H 0.205 0.795 27 H 0.110 0.890 28 H 0.085 0.915 29 H 0.269 0.731 30 H 0.201 0.799 31 H 0.205 0.795 32 H 0.206 0.794 33 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges 10.894 -21.492 -0.792 24.108 hybrid contribution 0.417 -1.231 2.360 2.694 sum 11.311 -22.723 1.568 25.431 Atomic orbital electron populations 1.90666 1.17512 1.90242 1.61096 1.18064 0.86524 0.85905 0.76841 1.90644 1.74204 1.34344 1.63283 1.23393 0.99867 1.01065 1.01627 1.21800 0.93824 0.88831 0.89004 0.87297 1.86726 1.36619 1.96078 1.14629 1.22499 0.91865 0.88683 1.02334 1.55358 1.20083 1.24772 1.85972 1.02520 0.73424 0.72916 0.73564 1.93666 1.47617 1.65483 1.86082 1.93664 1.72234 1.85048 1.41075 1.32186 1.12724 1.11805 1.14369 1.21725 0.90534 0.92514 0.97654 1.21709 1.02568 0.95270 0.90071 1.22157 0.91544 0.94615 0.99167 1.26743 0.87879 0.87632 0.64107 1.99997 1.48525 1.93963 1.69636 1.99922 1.28106 1.91722 1.97641 1.99922 1.46762 1.82161 1.86474 1.99923 1.38503 1.97276 1.81267 1.99922 1.56695 1.98198 1.60720 1.21311 1.04489 0.90562 0.86502 0.91144 0.91826 0.79479 0.89028 0.91511 0.73061 0.79866 0.79498 0.79427 0.79044 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 901. 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 -23.10 16.32 -25.27 -0.41 -23.51 16 2 C 0.49 15.23 7.93 36.00 0.29 15.51 16 3 O -0.71 -24.71 18.00 -20.23 -0.36 -25.08 16 4 C -0.22 -4.61 5.46 -27.88 -0.15 -4.76 16 5 C 0.13 2.16 2.60 -26.73 -0.07 2.09 16 6 H 0.11 2.10 7.95 -51.93 -0.41 1.69 16 7 O -0.54 -9.73 12.37 -49.61 -0.61 -10.34 16 8 C 0.07 0.75 5.86 -4.04 -0.02 0.72 16 9 N -1.10 -10.04 5.96 -10.61 -0.06 -10.10 16 10 S 2.69 22.34 5.74 -107.50 -0.62 21.73 16 11 O -0.94 -10.45 17.28 -57.17 -0.99 -11.44 16 12 O -0.93 -9.36 16.76 -57.17 -0.96 -10.32 16 13 C -0.63 -3.60 5.95 -39.58 -0.24 -3.84 16 14 C -0.01 -0.02 9.52 -39.58 -0.38 -0.39 16 15 C -0.08 -0.09 10.05 -39.58 -0.40 -0.49 16 16 C -0.06 -0.23 8.62 -39.58 -0.34 -0.57 16 17 C 0.34 2.80 4.82 -39.58 -0.19 2.61 16 18 F -0.12 -2.15 16.67 2.25 0.04 -2.12 16 19 F -0.18 -2.41 15.32 2.25 0.03 -2.38 16 20 F -0.15 -2.32 15.30 2.25 0.03 -2.29 16 21 F -0.17 -2.40 15.31 2.25 0.03 -2.37 16 22 F -0.16 -2.32 15.32 2.25 0.03 -2.29 16 23 C -0.01 -0.07 8.10 -39.58 -0.32 -0.40 16 24 H 0.07 1.33 8.14 -51.93 -0.42 0.91 16 25 H 0.06 1.19 8.14 -51.93 -0.42 0.77 16 26 H 0.36 4.99 9.05 45.56 0.41 5.40 16 27 H 0.09 0.82 7.75 -51.93 -0.40 0.42 16 28 H 0.07 0.48 8.14 -51.93 -0.42 0.05 16 29 H 0.43 4.07 8.51 -34.47 -0.29 3.77 16 30 H 0.18 0.11 7.62 -52.49 -0.40 -0.29 16 31 H 0.19 -0.53 8.06 -52.49 -0.42 -0.95 16 32 H 0.19 0.51 7.40 -52.49 -0.39 0.12 16 33 H 0.19 1.47 6.96 -52.49 -0.37 1.11 16 LS Contribution 326.98 15.07 4.93 4.93 Total: -1.00 -47.80 326.98 -4.28 -52.07 By element: Atomic # 1 Polarization: 16.54 SS G_CDS: -3.54 Total: 13.00 kcal Atomic # 6 Polarization: 12.31 SS G_CDS: -1.82 Total: 10.49 kcal Atomic # 7 Polarization: -10.04 SS G_CDS: -0.06 Total: -10.10 kcal Atomic # 8 Polarization: -77.34 SS G_CDS: -3.34 Total: -80.68 kcal Atomic # 9 Polarization: -11.61 SS G_CDS: 0.18 Total: -11.44 kcal Atomic # 16 Polarization: 22.34 SS G_CDS: -0.62 Total: 21.73 kcal Total LS contribution 4.93 Total: 4.93 kcal Total: -47.80 -4.28 -52.07 kcal The number of atoms in the molecule is 33 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. REAL300017815253.mol2 34 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 204.944 kcal (2) G-P(sol) polarization free energy of solvation -47.796 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 157.148 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.278 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.074 kcal (6) G-S(sol) free energy of system = (1) + (5) 152.870 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.93 seconds