Wall clock time and date at job start Wed Jan 15 2020 12:47:52 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 1.53004 * 109.46884 * 2 1 4 4 N 1.46503 * 109.47402 * 119.99540 * 2 1 3 5 5 S 1.65606 * 120.00020 * 289.94114 * 4 2 1 6 6 O 1.42094 * 106.40200 * 44.90235 * 5 4 2 7 7 O 1.42098 * 106.39598 * 177.82020 * 5 4 2 8 8 C 1.76194 * 107.21664 * 291.36225 * 5 4 2 9 9 C 1.38246 * 119.99899 * 282.53744 * 8 5 4 10 10 C 1.38233 * 119.99632 * 180.02562 * 9 8 5 11 11 C 1.38229 * 120.00467 * 359.97438 * 10 9 8 12 Xx 1.81001 * 120.00043 * 179.97438 * 11 10 9 13 12 F 8.64232 * 125.86028 * 24.67333 * 2 1 3 14 13 F 1.61003 * 90.00009 * 135.00122 * 12 11 10 15 14 F 1.60995 * 90.00062 * 315.00274 * 12 11 10 16 15 F 1.60997 * 89.99863 * 225.00279 * 12 11 10 17 16 F 1.60998 * 89.99788 * 45.00348 * 12 11 10 18 17 C 1.38241 * 119.99994 * 359.95685 * 11 10 9 19 18 C 1.38235 * 119.99954 * 359.85853 * 18 11 10 20 19 C 1.50698 * 109.47226 * 240.00090 * 2 1 3 21 20 O 1.21921 * 120.00318 * 59.99682 * 20 2 1 22 21 O 1.21921 * 119.99683 * 239.99854 * 20 2 1 23 22 H 1.08996 * 109.47205 * 67.40238 * 1 2 3 24 23 H 1.08996 * 109.46572 * 187.40112 * 1 2 3 25 24 H 1.08998 * 109.47171 * 307.39926 * 1 2 3 26 25 H 1.08999 * 109.47216 * 44.57835 * 3 2 1 27 26 H 1.09002 * 109.47331 * 164.58074 * 3 2 1 28 27 H 1.09006 * 109.47032 * 284.58386 * 3 2 1 29 28 H 0.96997 * 119.99918 * 109.93628 * 4 2 1 30 29 H 1.07997 * 119.99571 * 359.97438 * 9 8 5 31 30 H 1.08004 * 119.99397 * 179.97438 * 10 9 8 32 31 H 1.07996 * 119.99891 * 180.02562 * 18 11 10 33 32 H 1.08000 * 120.00238 * 179.97438 * 19 18 11 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 2.0400 1.4426 0.0000 4 7 2.0185 -0.6905 1.1962 5 16 1.8334 0.0053 2.6876 6 8 0.5017 0.4986 2.7377 7 8 2.3549 -0.9214 3.6301 8 6 2.8886 1.4153 2.7398 9 6 4.2478 1.2547 2.9350 10 6 5.0755 2.3610 2.9764 11 6 4.5445 3.6278 2.8222 12 9 6.5928 6.3647 2.9238 13 9 4.8837 5.6827 1.5850 14 9 6.3731 4.4701 4.1694 15 9 4.5758 5.8275 3.8363 16 9 6.6809 4.3251 1.9182 17 6 3.1856 3.7884 2.6256 18 6 2.3582 2.6819 2.5803 19 6 2.0324 -0.7104 -1.2304 20 8 1.7379 -0.2939 -2.3378 21 8 2.7334 -1.7016 -1.1185 22 1 -0.3633 0.3949 -0.9487 23 1 -0.3632 -1.0191 0.1324 24 1 -0.3633 0.6242 0.8164 25 1 1.4710 2.0291 0.7213 26 1 3.0952 1.4550 0.2732 27 1 1.9171 1.8714 -0.9946 28 1 2.4502 -1.5553 1.1147 29 1 4.6626 0.2649 3.0558 30 1 6.1373 2.2354 3.1293 31 1 2.7707 4.7782 2.5048 32 1 1.2965 2.8074 2.4272 RHF calculation, no. of doubly occupied orbitals= 61 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300010901247.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:47:52 Heat of formation + Delta-G solvation = 209.630258 kcal Electronic energy + Delta-G solvation = -30709.830091 eV Core-core repulsion = 25194.249159 eV Total energy + Delta-G solvation = -5515.580933 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 9.12 seconds Orbital eigenvalues (eV) -43.46945 -43.42596 -42.78849 -42.59992 -42.45954 -40.43885 -38.40575 -37.31643 -35.97217 -35.01146 -32.72321 -32.41689 -32.08718 -29.86786 -26.80983 -23.98746 -23.64608 -22.51378 -19.70973 -18.58808 -18.23198 -17.18127 -16.68619 -15.92777 -15.59891 -15.46360 -14.85873 -14.73433 -14.64378 -14.25389 -13.98413 -13.86194 -13.79340 -13.51567 -13.29307 -13.23928 -13.11919 -12.95817 -12.69429 -12.57270 -12.52620 -12.46358 -12.30860 -12.26818 -12.23020 -12.13079 -12.06102 -11.71715 -11.56532 -11.45824 -11.35380 -11.03084 -11.01921 -10.93101 -10.41188 -10.18091 -9.96640 -9.23493 -7.96285 -7.83352 -7.34854 -4.11111 -3.76550 -2.48774 -0.49054 0.06579 0.26899 2.18650 2.97750 3.32949 3.51848 3.57398 3.73848 4.08073 4.52164 4.53638 4.58372 4.85581 4.89327 4.98948 5.14528 5.24709 5.40813 5.50137 5.70234 5.90680 6.13869 6.33047 6.38080 6.58440 6.80735 6.88729 7.44674 10.20952 10.58187 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.016663 B = 0.004433 C = 0.004062 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1679.919081 B = 6314.735762 C = 6891.302667 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.157 4.157 2 C 0.100 3.900 3 C -0.172 4.172 4 N -1.072 6.072 5 S 2.691 3.309 6 O -0.943 6.943 7 O -0.954 6.954 8 C -0.668 4.668 9 C 0.036 3.964 10 C -0.131 4.131 11 C 0.411 3.589 12 F -0.012 7.012 13 F -0.116 7.116 14 F -0.187 7.187 15 F -0.242 7.242 16 F -0.217 7.217 17 C -0.132 4.132 18 C 0.035 3.965 19 C 0.508 3.492 20 O -0.679 6.679 21 O -0.683 6.683 22 H 0.072 0.928 23 H 0.055 0.945 24 H 0.073 0.927 25 H 0.050 0.950 26 H 0.056 0.944 27 H 0.091 0.909 28 H 0.428 0.572 29 H 0.188 0.812 30 H 0.187 0.813 31 H 0.186 0.814 32 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.223 6.993 11.847 13.759 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 -0.215 4.215 2 C 0.009 3.991 3 C -0.230 4.230 4 N -0.839 5.839 5 S 2.773 3.227 6 O -0.933 6.933 7 O -0.944 6.944 8 C -0.747 4.747 9 C 0.018 3.982 10 C -0.150 4.150 11 C 0.404 3.596 12 F -0.012 7.012 13 F -0.115 7.115 14 F -0.185 7.185 15 F -0.239 7.239 16 F -0.214 7.214 17 C -0.151 4.151 18 C 0.016 3.984 19 C 0.340 3.660 20 O -0.593 6.593 21 O -0.598 6.598 22 H 0.090 0.910 23 H 0.074 0.926 24 H 0.092 0.908 25 H 0.069 0.931 26 H 0.075 0.925 27 H 0.110 0.890 28 H 0.269 0.731 29 H 0.205 0.795 30 H 0.204 0.796 31 H 0.204 0.796 32 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges -0.216 6.705 12.174 13.900 hybrid contribution 1.567 1.548 0.002 2.202 sum 1.351 8.253 12.175 14.770 Atomic orbital electron populations 1.22264 0.93545 1.02602 1.03128 1.21684 0.95118 0.92792 0.89519 1.22594 1.00059 0.95595 1.04729 1.55279 1.75073 1.32125 1.21424 1.02462 0.74156 0.72914 0.73167 1.93584 1.32017 1.81221 1.86440 1.93609 1.80825 1.59782 1.60199 1.32267 1.10941 1.19826 1.11713 1.21192 0.89502 0.97433 0.90075 1.21930 1.05649 0.85115 1.02260 1.27100 0.73452 0.56772 1.02296 1.99966 1.92252 1.27864 1.81137 1.99955 1.61436 1.79435 1.70715 1.99916 1.93324 1.42573 1.82686 1.99925 1.94242 1.95619 1.34141 1.99928 1.49685 1.73351 1.98423 1.21968 0.86787 1.03729 1.02582 1.21352 1.00686 0.86534 0.89787 1.17894 0.79690 0.82987 0.85398 1.90690 1.67674 1.73383 1.27561 1.90628 1.47377 1.32575 1.89239 0.90954 0.92598 0.90825 0.93104 0.92465 0.89013 0.73107 0.79471 0.79561 0.79641 0.78732 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 250. 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 -0.16 -2.89 8.22 37.16 0.31 -2.59 16 2 C 0.10 2.00 1.04 -132.96 -0.14 1.86 16 3 C -0.17 -2.79 6.75 37.16 0.25 -2.53 16 4 N -1.07 -18.09 5.48 -0.40 0.00 -18.09 16 5 S 2.69 35.61 5.35 -107.50 -0.58 35.03 16 6 O -0.94 -13.40 14.20 -57.17 -0.81 -14.21 16 7 O -0.95 -14.02 17.66 -57.17 -1.01 -15.03 16 8 C -0.67 -6.83 3.88 -39.58 -0.15 -6.99 16 9 C 0.04 0.32 9.54 -39.58 -0.38 -0.06 16 10 C -0.13 -1.23 8.62 -39.59 -0.34 -1.57 16 11 C 0.41 4.64 4.82 -39.58 -0.19 4.45 16 12 F -0.01 -0.21 16.66 2.25 0.04 -0.18 16 13 F -0.12 -1.80 15.31 2.25 0.03 -1.77 16 14 F -0.19 -2.98 15.32 2.25 0.03 -2.95 16 15 F -0.24 -3.87 15.32 2.25 0.03 -3.84 16 16 F -0.22 -3.58 15.31 2.25 0.03 -3.54 16 17 C -0.13 -1.19 8.62 -39.58 -0.34 -1.53 16 18 C 0.03 0.30 6.95 -39.58 -0.27 0.02 16 19 C 0.51 14.12 6.79 36.00 0.24 14.36 16 20 O -0.68 -21.20 17.30 -20.23 -0.35 -21.55 16 21 O -0.68 -20.77 16.59 -20.23 -0.34 -21.11 16 22 H 0.07 1.38 7.91 -51.93 -0.41 0.97 16 23 H 0.05 1.04 8.14 -51.93 -0.42 0.61 16 24 H 0.07 1.16 5.85 -51.93 -0.30 0.86 16 25 H 0.05 0.61 4.66 -51.93 -0.24 0.37 16 26 H 0.06 0.84 7.02 -51.93 -0.36 0.48 16 27 H 0.09 1.64 7.73 -51.93 -0.40 1.24 16 28 H 0.43 7.59 7.63 -34.48 -0.26 7.33 16 29 H 0.19 1.20 7.93 -52.49 -0.42 0.79 16 30 H 0.19 1.49 7.40 -52.48 -0.39 1.10 16 31 H 0.19 1.35 7.40 -52.49 -0.39 0.96 16 32 H 0.20 1.25 6.65 -52.49 -0.35 0.90 16 LS Contribution 298.03 15.07 4.49 4.49 Total: -1.00 -38.33 298.03 -3.38 -41.72 By element: Atomic # 1 Polarization: 19.55 SS G_CDS: -3.95 Total: 15.60 kcal Atomic # 6 Polarization: 6.44 SS G_CDS: -1.02 Total: 5.42 kcal Atomic # 7 Polarization: -18.09 SS G_CDS: 0.00 Total: -18.09 kcal Atomic # 8 Polarization: -69.40 SS G_CDS: -2.51 Total: -71.90 kcal Atomic # 9 Polarization: -12.45 SS G_CDS: 0.18 Total: -12.27 kcal Atomic # 16 Polarization: 35.61 SS G_CDS: -0.58 Total: 35.03 kcal Total LS contribution 4.49 Total: 4.49 kcal Total: -38.33 -3.38 -41.72 kcal The number of atoms in the molecule is 32 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. REAL300010901247.mol2 33 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 251.349 kcal (2) G-P(sol) polarization free energy of solvation -38.335 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.015 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.384 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.719 kcal (6) G-S(sol) free energy of system = (1) + (5) 209.630 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.12 seconds