Wall clock time and date at job start Tue Jan 14 2020 13:17:06 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21919 * 1 3 3 O 1.21924 * 120.00057 * 2 1 4 4 C 1.50703 * 119.99940 * 179.72629 * 2 1 3 5 5 C 1.52997 * 109.47298 * 0.02562 * 4 2 1 6 6 C 1.52995 * 109.47261 * 179.97438 * 5 4 2 7 7 N 1.46500 * 109.47336 * 179.97438 * 6 5 4 8 8 C 1.34781 * 120.00117 * 180.02562 * 7 6 5 9 9 O 1.21586 * 119.99956 * 359.97438 * 8 7 6 10 10 N 1.34779 * 119.99804 * 179.97438 * 8 7 6 11 11 C 1.39941 * 119.99576 * 175.35915 * 10 8 7 12 12 C 1.38849 * 120.06944 * 35.35097 * 11 10 8 13 13 C 1.38131 * 119.92741 * 179.97438 * 12 11 10 14 14 C 1.38257 * 120.07423 * 0.02562 * 13 12 11 15 15 C 1.38300 * 120.13988 * 0.02562 * 14 13 12 16 Xx 1.80998 * 119.96698 * 179.97438 * 15 14 13 17 16 F 8.83840 * 151.36364 * 218.27938 * 7 1 2 18 17 F 1.60996 * 89.99919 * 314.99662 * 16 15 14 19 18 F 1.61007 * 90.00036 * 134.99948 * 16 15 14 20 19 F 1.60998 * 89.99884 * 44.99862 * 16 15 14 21 20 F 1.60998 * 90.00116 * 224.99862 * 16 15 14 22 21 C 1.38102 * 120.06981 * 359.69635 * 15 14 13 23 22 H 1.09004 * 109.46835 * 119.99710 * 4 2 1 24 23 H 1.09000 * 109.47285 * 239.99471 * 4 2 1 25 24 H 1.09004 * 109.46859 * 299.99595 * 5 4 2 26 25 H 1.09000 * 109.47466 * 59.99482 * 5 4 2 27 26 H 1.08997 * 109.47482 * 299.99645 * 6 5 4 28 27 H 1.09008 * 109.47140 * 59.99668 * 6 5 4 29 28 H 0.96997 * 120.00093 * 359.97438 * 7 6 5 30 29 H 0.97002 * 119.99906 * 355.36618 * 10 8 7 31 30 H 1.07998 * 120.03703 * 359.94739 * 12 11 10 32 31 H 1.08001 * 119.96386 * 180.02562 * 13 12 11 33 32 H 1.08003 * 119.93495 * 179.97438 * 14 13 12 34 33 H 1.07988 * 120.03587 * 180.02562 * 22 15 14 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 1.9727 -1.3051 0.0062 5 6 0.9785 -2.4680 0.0111 6 6 1.7435 -3.7930 0.0168 7 7 0.7915 -4.9065 0.0221 8 6 1.2408 -6.1772 0.0282 9 8 2.4362 -6.3994 0.0288 10 7 0.3649 -7.2016 0.0336 11 6 0.8284 -8.5189 -0.0581 12 6 2.0246 -8.8793 0.5477 13 6 2.4791 -10.1804 0.4557 14 6 1.7446 -11.1234 -0.2391 15 6 0.5532 -10.7674 -0.8446 16 9 -1.2558 -13.1061 -2.5649 17 9 0.9438 -12.5284 -2.4613 18 9 -1.7526 -11.4823 -1.0459 19 9 -0.1829 -13.0569 -0.5547 20 9 -0.6257 -10.9540 -2.9525 21 6 0.0904 -9.4695 -0.7515 22 1 2.5993 -1.3671 -0.8835 23 1 2.5994 -1.3586 0.8964 24 1 0.3515 -2.4062 0.9007 25 1 0.3521 -2.4144 -0.8793 26 1 2.3701 -3.8546 -0.8729 27 1 2.3702 -3.8469 0.9071 28 1 -0.1622 -4.7293 0.0221 29 1 -0.5866 -7.0258 0.1010 30 1 2.5993 -8.1430 1.0899 31 1 3.4093 -10.4615 0.9271 32 1 2.1022 -12.1400 -0.3100 33 1 -0.8401 -9.1922 -1.2241 RHF calculation, no. of doubly occupied orbitals= 60 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). 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300013493696.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:17:06 Heat of formation + Delta-G solvation = 199.132113 kcal Electronic energy + Delta-G solvation = -27537.926585 eV Core-core repulsion = 22185.994454 eV Total energy + Delta-G solvation = -5351.932132 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 315.091 amu Computer time = 24.05 seconds Orbital eigenvalues (eV) -44.32074 -44.17973 -44.11960 -44.02533 -43.46137 -42.16735 -40.39163 -39.69319 -36.94669 -36.12897 -34.94311 -33.54030 -32.50117 -31.04051 -27.72798 -24.38390 -24.20326 -22.79366 -21.99229 -20.14183 -19.60972 -18.75848 -17.91625 -17.28630 -16.80516 -16.70585 -16.34357 -15.99809 -15.68823 -15.42613 -15.28013 -15.21844 -15.01928 -14.99223 -14.85890 -14.69529 -14.21281 -14.10408 -14.09327 -13.97047 -13.84039 -13.62022 -13.56284 -13.54875 -13.26103 -13.18258 -12.88133 -12.40765 -12.23283 -12.04039 -11.85074 -11.74908 -11.52243 -11.34129 -10.75114 -10.37769 -10.31734 -10.27731 -9.73419 -9.58525 -5.19471 -4.73793 -3.14538 -0.66034 -0.49280 1.19020 1.70042 2.10907 2.75461 2.89234 3.04274 3.21012 3.32036 3.65754 3.68713 3.84953 4.13396 4.16969 4.29832 4.44509 4.53392 4.70888 4.72255 4.75989 4.81050 4.92147 4.93137 5.25588 5.26952 5.28611 5.41752 5.64562 6.71395 7.21158 8.02021 8.31062 Molecular weight = 315.09amu Principal moments of inertia in cm(-1) A = 0.028672 B = 0.002403 C = 0.002301 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 976.315707 B =11649.705331 C =12164.437183 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.731 6.731 2 C 0.461 3.539 3 O -0.754 6.754 4 C -0.164 4.164 5 C -0.093 4.093 6 C 0.150 3.850 7 N -0.722 5.722 8 C 0.709 3.291 9 O -0.594 6.594 10 N -0.667 5.667 11 C 0.232 3.768 12 C -0.102 4.102 13 C -0.007 4.007 14 C -0.119 4.119 15 C 0.350 3.650 16 F -0.222 7.222 17 F -0.153 7.153 18 F -0.167 7.167 19 F -0.152 7.152 20 F -0.168 7.168 21 C -0.154 4.154 22 H 0.079 0.921 23 H 0.082 0.918 24 H 0.063 0.937 25 H 0.059 0.941 26 H 0.070 0.930 27 H 0.076 0.924 28 H 0.415 0.585 29 H 0.433 0.567 30 H 0.183 0.817 31 H 0.231 0.769 32 H 0.193 0.807 33 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.149 -29.109 4.975 29.821 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 -0.649 6.649 2 C 0.301 3.699 3 O -0.674 6.674 4 C -0.204 4.204 5 C -0.132 4.132 6 C 0.026 3.974 7 N -0.376 5.376 8 C 0.409 3.591 9 O -0.473 6.473 10 N -0.316 5.316 11 C 0.134 3.866 12 C -0.122 4.122 13 C -0.024 4.024 14 C -0.138 4.138 15 C 0.344 3.656 16 F -0.222 7.222 17 F -0.151 7.151 18 F -0.166 7.166 19 F -0.151 7.151 20 F -0.167 7.167 21 C -0.174 4.174 22 H 0.098 0.902 23 H 0.101 0.899 24 H 0.081 0.919 25 H 0.078 0.922 26 H 0.088 0.912 27 H 0.094 0.906 28 H 0.252 0.748 29 H 0.273 0.727 30 H 0.200 0.800 31 H 0.247 0.753 32 H 0.209 0.791 33 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges 5.009 -28.750 4.987 29.606 hybrid contribution -2.040 -0.469 -1.038 2.337 sum 2.969 -29.219 3.950 29.634 Atomic orbital electron populations 1.90553 1.19853 1.91736 1.62762 1.19523 0.86454 0.88995 0.74935 1.90588 1.74660 1.38139 1.63976 1.22097 0.99547 0.95579 1.03131 1.21251 0.97538 0.91640 1.02725 1.21212 0.90738 0.82613 1.02808 1.45061 1.11666 1.03353 1.77500 1.15797 0.84781 0.80847 0.77670 1.90934 1.14732 1.83817 1.57794 1.42477 1.11824 1.01681 1.75596 1.16931 0.93795 0.82487 0.93365 1.22281 0.94680 0.98225 0.97046 1.21864 0.98883 0.87881 0.93769 1.22259 0.89567 1.06092 0.95858 1.27159 0.79864 0.66864 0.91691 2.00000 1.60528 1.65755 1.95875 1.99920 1.32916 1.84570 1.97733 1.99919 1.63330 1.54434 1.98885 1.99918 1.64854 1.73869 1.76459 1.99920 1.85564 1.40514 1.90666 1.21214 1.06684 0.86957 1.02572 0.90203 0.89924 0.91868 0.92233 0.91213 0.90602 0.74840 0.72661 0.79976 0.75294 0.79053 0.79942 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 661. 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 -0.73 -49.78 16.88 19.06 0.32 -49.46 16 2 C 0.46 29.17 8.05 71.24 0.57 29.74 16 3 O -0.75 -54.28 18.00 19.04 0.34 -53.94 16 4 C -0.16 -7.15 5.78 29.85 0.17 -6.98 16 5 C -0.09 -3.10 4.62 30.59 0.14 -2.96 16 6 C 0.15 3.49 5.67 86.38 0.49 3.98 16 7 N -0.72 -11.82 5.56 -478.53 -2.66 -14.48 16 8 C 0.71 10.85 8.41 179.05 1.51 12.35 16 9 O -0.59 -12.35 13.79 -3.99 -0.05 -12.41 16 10 N -0.67 -5.28 5.34 -317.17 -1.69 -6.98 16 11 C 0.23 1.78 6.29 38.15 0.24 2.02 16 12 C -0.10 -0.50 8.70 22.39 0.19 -0.30 16 13 C -0.01 0.00 10.04 22.25 0.22 0.23 16 14 C -0.12 -0.64 8.62 22.29 0.19 -0.45 16 15 C 0.35 4.70 4.82 22.25 0.11 4.81 16 16 F -0.22 -8.37 16.67 44.97 0.75 -7.62 16 17 F -0.15 -4.17 15.30 44.97 0.69 -3.48 16 18 F -0.17 -4.69 15.30 44.97 0.69 -4.00 16 19 F -0.15 -4.01 15.31 44.97 0.69 -3.33 16 20 F -0.17 -4.95 15.31 44.97 0.69 -4.26 16 21 C -0.15 -1.51 8.54 22.39 0.19 -1.32 16 22 H 0.08 3.21 8.14 -2.38 -0.02 3.19 16 23 H 0.08 3.28 8.14 -2.39 -0.02 3.26 16 24 H 0.06 2.17 8.10 -2.38 -0.02 2.15 16 25 H 0.06 2.09 8.10 -2.39 -0.02 2.07 16 26 H 0.07 1.66 8.14 -2.39 -0.02 1.65 16 27 H 0.08 1.72 8.14 -2.38 -0.02 1.70 16 28 H 0.41 4.98 8.49 -92.71 -0.79 4.19 16 29 H 0.43 0.97 8.84 -92.71 -0.82 0.15 16 30 H 0.18 1.17 6.24 -2.91 -0.02 1.16 16 31 H 0.23 -2.08 8.06 -2.91 -0.02 -2.10 16 32 H 0.19 0.63 7.39 -2.91 -0.02 0.61 16 33 H 0.18 1.75 7.39 -2.92 -0.02 1.73 16 Total: -1.00 -101.08 312.19 1.98 -99.10 By element: Atomic # 1 Polarization: 21.55 SS G_CDS: -1.81 Total: 19.74 kcal Atomic # 6 Polarization: 37.07 SS G_CDS: 4.03 Total: 41.11 kcal Atomic # 7 Polarization: -17.10 SS G_CDS: -4.36 Total: -21.46 kcal Atomic # 8 Polarization: -116.41 SS G_CDS: 0.61 Total: -115.80 kcal Atomic # 9 Polarization: -26.19 SS G_CDS: 3.50 Total: -22.69 kcal Total: -101.08 1.98 -99.10 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. REAL300013493696.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 298.234 kcal (2) G-P(sol) polarization free energy of solvation -101.083 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 197.151 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.981 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.102 kcal (6) G-S(sol) free energy of system = (1) + (5) 199.132 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.05 seconds