Wall clock time and date at job start Mon Jan 13 2020 21:41:11 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 1.31004 * 1 3 3 C 1.50700 * 119.99903 * 2 1 4 4 C 1.52996 * 109.47442 * 119.99821 * 3 2 1 5 5 C 1.52998 * 109.47092 * 240.00114 * 3 2 1 6 6 N 1.46499 * 109.47194 * 179.97438 * 5 3 2 7 7 S 1.65601 * 120.00092 * 214.99944 * 6 5 3 8 8 O 1.42102 * 106.40361 * 178.54003 * 7 6 5 9 9 O 1.42101 * 106.40300 * 311.46154 * 7 6 5 10 10 C 1.76201 * 107.21924 * 64.99641 * 7 6 5 11 11 C 1.38205 * 120.00229 * 270.27716 * 10 7 6 12 12 C 1.38261 * 119.99944 * 180.02562 * 11 10 7 13 13 C 1.38215 * 119.99950 * 359.97255 * 12 11 10 14 14 C 1.38249 * 120.00015 * 359.97438 * 13 12 11 15 Xx 1.81001 * 119.99687 * 179.97438 * 14 13 12 16 15 F 9.24184 * 77.78978 * 342.11095 * 2 1 3 17 16 F 1.61003 * 90.00244 * 314.99710 * 15 14 13 18 17 F 1.61002 * 90.00076 * 134.99856 * 15 14 13 19 18 F 1.61001 * 90.00192 * 44.99720 * 15 14 13 20 19 F 1.61001 * 89.99808 * 224.99720 * 15 14 13 21 20 C 1.38210 * 120.00144 * 359.81099 * 14 13 12 22 21 C 1.50703 * 109.47077 * 299.99985 * 5 3 2 23 22 O 1.21921 * 120.00055 * 69.99860 * 22 5 3 24 23 O 1.21925 * 119.99872 * 250.00323 * 22 5 3 25 24 H 1.08005 * 119.99846 * 180.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 359.72973 * 1 2 3 27 26 H 1.07999 * 120.00108 * 180.02562 * 2 1 3 28 27 H 1.09004 * 109.46983 * 359.97438 * 3 2 1 29 28 H 1.09000 * 109.46797 * 300.00459 * 4 3 2 30 29 H 1.08998 * 109.46562 * 59.99824 * 4 3 2 31 30 H 1.08996 * 109.47637 * 179.97438 * 4 3 2 32 31 H 1.09006 * 109.47458 * 60.00011 * 5 3 2 33 32 H 0.96996 * 120.00100 * 34.99844 * 6 5 3 34 33 H 1.08003 * 120.00181 * 359.97438 * 11 10 7 35 34 H 1.08001 * 119.99629 * 179.97438 * 12 11 10 36 35 H 1.08000 * 119.99657 * 179.97438 * 13 12 11 37 36 H 1.08000 * 120.00486 * 180.02562 * 21 14 13 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 1.3100 0.0000 0.0000 3 6 2.0635 1.3051 0.0000 4 6 2.9431 1.3863 1.2492 5 6 2.9431 1.3862 -1.2492 6 7 3.6751 2.6552 -1.2496 7 16 3.9806 3.4345 -2.6785 8 8 4.6658 4.6334 -2.3432 9 8 4.5115 2.4573 -3.5630 10 6 2.4259 3.9210 -3.3500 11 6 1.7397 3.0674 -4.1930 12 6 0.5200 3.4495 -4.7203 13 6 -0.0132 4.6848 -4.4040 14 6 0.6728 5.5382 -3.5599 15 9 -0.6446 8.5961 -2.7746 16 9 -0.3989 7.3908 -4.6947 17 9 0.3484 6.9215 -1.5979 18 9 -1.4630 6.4737 -2.9028 19 9 1.4125 7.8386 -3.3898 20 6 1.8899 5.1545 -3.0292 21 6 3.9224 0.2407 -1.2493 22 8 3.5282 -0.8983 -1.4326 23 8 5.1089 0.4531 -1.0659 24 1 -0.5400 -0.9354 0.0004 25 1 -0.5400 0.9352 0.0044 26 1 1.8501 -0.9353 -0.0004 27 1 1.3551 2.1336 -0.0005 28 1 2.3164 1.3285 2.1392 29 1 3.6514 0.5578 1.2492 30 1 3.4884 2.3300 1.2490 31 1 2.3164 1.3284 -2.1393 32 1 3.9809 3.0389 -0.4129 33 1 2.1565 2.1023 -4.4404 34 1 -0.0160 2.7826 -5.3793 35 1 -0.9657 4.9833 -4.8163 36 1 2.4256 5.8209 -2.3695 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. 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 REAL300007675037.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 21:41:11 Heat of formation + Delta-G solvation = 226.610614 kcal Electronic energy + Delta-G solvation = -34354.645245 eV Core-core repulsion = 28556.036877 eV Total energy + Delta-G solvation = -5798.608369 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 15.84 seconds Orbital eigenvalues (eV) -43.13309 -43.00290 -42.90218 -42.82333 -42.56691 -40.48281 -38.49140 -37.21134 -35.83654 -35.45793 -33.61085 -32.63167 -32.17084 -31.95941 -29.74784 -26.20765 -24.41201 -23.51116 -22.00951 -19.89393 -19.48045 -18.41247 -18.02434 -17.50940 -16.76094 -16.71098 -15.74416 -15.26553 -14.92249 -14.66807 -14.52443 -14.31374 -14.16329 -13.91646 -13.68026 -13.52511 -13.35519 -13.30748 -13.23094 -13.14588 -13.05253 -12.90052 -12.63147 -12.58922 -12.55470 -12.47652 -12.34187 -12.20555 -12.08001 -11.99731 -11.79552 -11.57649 -11.51753 -11.13479 -11.02529 -10.72012 -10.66926 -10.65358 -10.43117 -10.39259 -10.12210 -9.83492 -8.93064 -7.74584 -7.60912 -7.06499 -4.06459 -3.56968 -2.65118 -0.52346 -0.18261 0.24443 2.09837 2.70428 3.05500 3.19503 3.40721 3.67190 3.84646 3.89879 3.98743 4.55378 4.60471 4.78254 4.90805 4.98826 5.04902 5.21709 5.27456 5.32062 5.66506 5.75100 5.86192 5.90681 6.09634 6.27837 6.37100 6.41742 6.59593 6.73850 7.16690 7.25780 7.30438 10.39646 10.77120 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013043 B = 0.004005 C = 0.003686 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2146.203120 B = 6989.145689 C = 7595.234745 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.226 4.226 2 C -0.111 4.111 3 C -0.057 4.057 4 C -0.141 4.141 5 C 0.083 3.917 6 N -1.072 6.072 7 S 2.687 3.313 8 O -0.948 6.948 9 O -0.914 6.914 10 C -0.628 4.628 11 C -0.006 4.006 12 C -0.078 4.078 13 C -0.064 4.064 14 C 0.352 3.648 15 F -0.134 7.134 16 F -0.178 7.178 17 F -0.161 7.161 18 F -0.173 7.173 19 F -0.160 7.160 20 C -0.014 4.014 21 C 0.496 3.504 22 O -0.687 6.687 23 O -0.673 6.673 24 H 0.093 0.907 25 H 0.085 0.915 26 H 0.133 0.867 27 H 0.066 0.934 28 H 0.051 0.949 29 H 0.070 0.930 30 H 0.054 0.946 31 H 0.075 0.925 32 H 0.420 0.580 33 H 0.186 0.814 34 H 0.188 0.812 35 H 0.190 0.810 36 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.886 5.914 -5.305 12.683 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 -0.263 4.263 2 C -0.129 4.129 3 C -0.078 4.078 4 C -0.199 4.199 5 C -0.026 4.026 6 N -0.837 5.837 7 S 2.767 3.233 8 O -0.938 6.938 9 O -0.903 6.903 10 C -0.705 4.705 11 C -0.024 4.024 12 C -0.096 4.096 13 C -0.082 4.082 14 C 0.345 3.655 15 F -0.134 7.134 16 F -0.177 7.177 17 F -0.159 7.159 18 F -0.172 7.172 19 F -0.158 7.158 20 C -0.033 4.033 21 C 0.328 3.672 22 O -0.603 6.603 23 O -0.587 6.587 24 H 0.111 0.889 25 H 0.103 0.897 26 H 0.151 0.849 27 H 0.084 0.916 28 H 0.070 0.930 29 H 0.089 0.911 30 H 0.073 0.927 31 H 0.093 0.907 32 H 0.257 0.743 33 H 0.203 0.797 34 H 0.206 0.794 35 H 0.207 0.793 36 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges -8.899 5.667 -5.895 12.085 hybrid contribution -1.666 1.957 0.593 2.638 sum -10.565 7.624 -5.302 14.066 Atomic orbital electron populations 1.23642 0.95781 1.00805 1.06054 1.23247 0.95418 0.99370 0.94870 1.20354 0.96286 0.95893 0.95230 1.21745 0.99548 1.02686 0.95879 1.22621 0.95961 0.86370 0.97665 1.55039 1.72240 1.32408 1.23964 1.02826 0.72762 0.73661 0.74058 1.93612 1.69386 1.47182 1.83625 1.93698 1.72606 1.58972 1.65043 1.32632 1.27068 0.97682 1.13155 1.21827 0.92299 0.99808 0.88472 1.21734 0.95724 0.91378 1.00761 1.22204 1.03277 0.89234 0.93486 1.26873 0.89101 0.47520 1.01965 2.00000 1.82904 1.81731 1.48792 1.99921 1.92532 1.96778 1.28438 1.99921 1.98637 1.77116 1.40237 1.99920 1.71221 1.66904 1.79138 1.99922 1.55289 1.91717 1.68851 1.21500 0.90345 0.94108 0.97311 1.18150 0.86183 0.85578 0.77280 1.90651 1.83071 1.24432 1.62098 1.90663 1.19727 1.88013 1.60258 0.88859 0.89690 0.84926 0.91553 0.92982 0.91085 0.92734 0.90734 0.74296 0.79700 0.79450 0.79270 0.78683 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 333. 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 -0.23 -3.23 14.32 29.01 0.42 -2.82 16 2 C -0.11 -1.93 7.90 -36.03 -0.28 -2.22 16 3 C -0.06 -0.97 2.70 -91.77 -0.25 -1.22 16 4 C -0.14 -2.35 8.74 37.16 0.32 -2.02 16 5 C 0.08 1.62 2.50 -69.08 -0.17 1.44 16 6 N -1.07 -18.14 4.95 -5.88 -0.03 -18.17 16 7 S 2.69 41.59 5.65 -107.50 -0.61 40.98 16 8 O -0.95 -15.75 17.28 -57.17 -0.99 -16.74 16 9 O -0.91 -17.47 17.05 -57.17 -0.97 -18.45 16 10 C -0.63 -6.82 5.82 -39.58 -0.23 -7.05 16 11 C -0.01 -0.05 8.88 -39.59 -0.35 -0.40 16 12 C -0.08 -0.39 10.05 -39.58 -0.40 -0.79 16 13 C -0.06 -0.45 8.62 -39.59 -0.34 -0.79 16 14 C 0.35 3.88 4.82 -39.59 -0.19 3.69 16 15 F -0.13 -2.62 16.67 2.25 0.04 -2.58 16 16 F -0.18 -2.81 15.32 2.25 0.03 -2.78 16 17 F -0.16 -2.71 15.30 2.25 0.03 -2.68 16 18 F -0.17 -2.74 15.32 2.25 0.03 -2.71 16 19 F -0.16 -2.72 15.32 2.25 0.03 -2.68 16 20 C -0.01 -0.16 8.10 -39.58 -0.32 -0.48 16 21 C 0.50 13.59 5.95 36.01 0.21 13.81 16 22 O -0.69 -20.82 15.76 -20.23 -0.32 -21.14 16 23 O -0.67 -20.83 17.36 -20.23 -0.35 -21.18 16 24 H 0.09 1.22 8.06 -52.48 -0.42 0.80 16 25 H 0.08 1.07 7.83 -52.49 -0.41 0.66 16 26 H 0.13 2.77 6.47 -52.49 -0.34 2.43 16 27 H 0.07 0.92 7.78 -51.93 -0.40 0.52 16 28 H 0.05 0.74 8.14 -51.93 -0.42 0.31 16 29 H 0.07 1.43 7.22 -51.93 -0.37 1.05 16 30 H 0.05 0.81 6.51 -51.93 -0.34 0.47 16 31 H 0.07 1.26 7.21 -51.93 -0.37 0.89 16 32 H 0.42 6.43 7.03 -34.47 -0.24 6.19 16 33 H 0.19 1.38 7.62 -52.48 -0.40 0.98 16 34 H 0.19 0.14 8.06 -52.49 -0.42 -0.28 16 35 H 0.19 0.97 7.40 -52.49 -0.39 0.58 16 36 H 0.20 2.13 6.96 -52.49 -0.37 1.77 16 LS Contribution 340.66 15.07 5.13 5.13 Total: -1.00 -41.01 340.66 -4.45 -45.46 By element: Atomic # 1 Polarization: 21.27 SS G_CDS: -4.91 Total: 16.36 kcal Atomic # 6 Polarization: 2.75 SS G_CDS: -1.58 Total: 1.16 kcal Atomic # 7 Polarization: -18.14 SS G_CDS: -0.03 Total: -18.17 kcal Atomic # 8 Polarization: -74.87 SS G_CDS: -2.63 Total: -77.50 kcal Atomic # 9 Polarization: -13.60 SS G_CDS: 0.18 Total: -13.43 kcal Atomic # 16 Polarization: 41.59 SS G_CDS: -0.61 Total: 40.98 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -41.01 -4.45 -45.46 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. REAL300007675037.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 272.072 kcal (2) G-P(sol) polarization free energy of solvation -41.012 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 231.060 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.449 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.461 kcal (6) G-S(sol) free energy of system = (1) + (5) 226.611 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.84 seconds