Wall clock time and date at job start Wed Jan 15 2020 13:54:55 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 C 2 2 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.37682 * 119.99993 * 179.97438 * 2 1 3 17 16 N 1.30359 * 124.72884 * 180.30029 * 16 2 1 18 17 C 1.30664 * 117.30697 * 179.97438 * 17 16 2 19 18 C 1.37093 * 113.98738 * 0.02562 * 18 17 16 20 19 C 1.41283 * 126.12792 * 179.97438 * 19 18 17 21 20 O 1.22564 * 119.99935 * 359.97438 * 20 19 18 22 21 O 1.22562 * 119.99974 * 179.97438 * 20 19 18 23 22 S 1.70924 * 124.73430 * 0.02562 * 16 2 1 24 23 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 25 24 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 26 25 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 27 26 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 28 27 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 29 28 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 30 29 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 31 30 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 32 31 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 33 32 H 1.08008 * 123.01022 * 179.97438 * 18 17 16 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1535 -1.1924 0.0005 16 7 3.4526 -1.2998 0.0062 17 6 3.9543 -2.5063 0.0064 18 6 3.0118 -3.5018 -0.0002 19 6 3.2677 -4.8913 -0.0020 20 8 4.4226 -5.3017 0.0019 21 8 2.3349 -5.6863 -0.0076 22 16 1.4239 -2.7381 0.0006 23 1 -0.3633 -0.0001 -1.0277 24 1 -0.3633 -0.8900 0.5139 25 1 -0.3634 0.8900 0.5138 26 1 3.1499 1.1384 -0.5139 27 1 1.6084 2.0284 -0.5139 28 1 0.6226 2.8057 1.5663 29 1 1.0328 3.5163 3.8882 30 1 3.0886 2.8126 5.0461 31 1 4.3222 0.6837 1.5625 32 1 5.0165 -2.7019 0.0104 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 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 REAL300011261152.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 13:54:55 Heat of formation + Delta-G solvation = 292.014089 kcal Electronic energy + Delta-G solvation = -29781.638581 eV Core-core repulsion = 24456.890131 eV Total energy + Delta-G solvation = -5324.748450 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 341.047 amu Computer time = 27.19 seconds Orbital eigenvalues (eV) -44.39467 -44.25639 -44.20070 -44.11179 -43.53383 -41.38276 -40.63696 -39.46239 -37.67972 -34.92499 -33.51125 -32.39166 -30.81459 -28.72240 -27.60382 -24.59734 -23.83848 -23.11716 -22.12852 -20.03812 -18.94108 -18.21060 -17.46632 -17.08087 -16.77447 -16.35079 -16.09824 -15.95966 -15.48826 -15.35653 -15.24412 -15.15042 -14.98569 -14.82671 -14.67586 -14.59520 -14.19777 -14.18463 -14.11469 -14.03236 -13.98737 -13.90971 -13.63400 -13.61513 -13.41482 -13.27969 -12.95403 -12.69691 -12.29926 -12.27563 -11.94626 -11.41877 -11.05806 -10.97246 -10.70303 -10.58575 -10.45161 -10.37225 -10.20964 -9.94998 -8.60287 -5.27030 -4.81527 -3.00840 -0.64538 -0.47604 -0.30209 0.19878 0.88399 1.71417 1.77678 2.13952 2.73483 3.02196 3.40742 3.45064 3.52083 3.61148 3.72306 3.90693 4.21615 4.34127 4.44851 4.51731 4.57893 4.59558 4.67768 4.76620 4.81185 4.94112 4.99322 5.08031 5.21621 5.73152 5.86009 6.78535 7.80109 8.15731 Molecular weight = 341.05amu Principal moments of inertia in cm(-1) A = 0.011640 B = 0.004730 C = 0.003699 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2404.860943 B = 5918.465564 C = 7568.598874 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.072 3.928 2 N -0.561 5.561 3 C 0.163 3.837 4 C -0.051 4.051 5 C -0.056 4.056 6 C -0.031 4.031 7 C -0.112 4.112 8 C 0.312 3.688 9 F -0.225 7.225 10 F -0.154 7.154 11 F -0.165 7.165 12 F -0.164 7.164 13 F -0.164 7.164 14 C -0.117 4.117 15 C 0.298 3.702 16 N -0.561 5.561 17 C 0.134 3.866 18 C -0.376 4.376 19 C 0.536 3.464 20 O -0.731 6.731 21 O -0.733 6.733 22 S 0.186 5.814 23 H 0.083 0.917 24 H 0.058 0.942 25 H 0.140 0.860 26 H 0.084 0.916 27 H 0.177 0.823 28 H 0.231 0.769 29 H 0.236 0.764 30 H 0.184 0.816 31 H 0.147 0.853 32 H 0.160 0.840 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.623 34.105 1.777 38.898 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 -0.068 4.068 2 N -0.279 5.279 3 C 0.039 3.961 4 C -0.053 4.053 5 C -0.073 4.073 6 C -0.047 4.047 7 C -0.130 4.130 8 C 0.307 3.693 9 F -0.225 7.225 10 F -0.153 7.153 11 F -0.164 7.164 12 F -0.162 7.162 13 F -0.163 7.163 14 C -0.136 4.136 15 C -0.070 4.070 16 N -0.286 5.286 17 C -0.023 4.023 18 C -0.501 4.501 19 C 0.377 3.623 20 O -0.650 6.650 21 O -0.652 6.652 22 S 0.437 5.563 23 H 0.101 0.899 24 H 0.077 0.923 25 H 0.158 0.842 26 H 0.102 0.898 27 H 0.194 0.806 28 H 0.247 0.753 29 H 0.253 0.747 30 H 0.201 0.799 31 H 0.165 0.835 32 H 0.177 0.823 Dipole moment (debyes) X Y Z Total from point charges -19.482 33.959 1.718 39.188 hybrid contribution 3.584 -1.820 0.883 4.116 sum -15.898 32.138 2.601 35.950 Atomic orbital electron populations 1.22411 0.73957 1.05803 1.04621 1.46067 1.06555 0.99107 1.76209 1.20949 1.00476 0.85045 0.89633 1.20951 0.88583 0.97424 0.98384 1.22464 0.99454 0.91419 0.93990 1.22278 0.90678 0.97708 0.94073 1.22416 0.89445 0.95871 1.05234 1.28020 0.54621 1.02486 0.84157 1.99999 1.96033 1.81665 1.44756 1.99916 1.89404 1.55304 1.70654 1.99928 1.98909 1.70313 1.47249 1.99915 1.73890 1.90482 1.51934 1.99923 1.95529 1.96701 1.24160 1.22018 1.00123 1.01235 0.90209 1.24242 0.91656 0.93860 0.97232 1.66033 1.09766 1.24420 1.28423 1.21902 1.00179 0.85147 0.95046 1.26335 0.97164 1.02618 1.23946 1.15021 0.85617 0.85956 0.75720 1.90732 1.27894 1.82581 1.63797 1.90707 1.50074 1.60599 1.63839 1.83131 1.07108 0.94616 1.71475 0.89857 0.92336 0.84176 0.89797 0.80552 0.75273 0.74744 0.79858 0.83536 0.82298 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 668. 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 0.07 0.34 10.39 127.77 1.33 1.67 16 2 N -0.56 -8.08 2.94 -740.62 -2.17 -10.25 16 3 C 0.16 1.12 5.63 85.63 0.48 1.60 16 4 C -0.05 -0.35 5.46 -19.87 -0.11 -0.46 16 5 C -0.06 0.28 9.70 22.27 0.22 0.49 16 6 C -0.03 0.13 10.05 22.27 0.22 0.35 16 7 C -0.11 -0.98 8.62 22.27 0.19 -0.79 16 8 C 0.31 6.71 4.82 22.27 0.11 6.82 16 9 F -0.22 -10.95 16.66 44.97 0.75 -10.20 16 10 F -0.15 -5.25 15.31 44.97 0.69 -4.56 16 11 F -0.17 -7.55 15.31 44.97 0.69 -6.86 16 12 F -0.16 -6.08 15.32 44.97 0.69 -5.39 16 13 F -0.16 -6.61 15.31 44.97 0.69 -5.92 16 14 C -0.12 -2.30 8.28 22.27 0.18 -2.12 16 15 C 0.30 9.06 7.71 179.44 1.38 10.44 16 16 N -0.56 -21.58 9.36 -200.51 -1.88 -23.45 16 17 C 0.13 6.67 11.08 84.60 0.94 7.61 16 18 C -0.38 -21.29 6.31 22.75 0.14 -21.14 16 19 C 0.54 38.78 7.83 68.57 0.54 39.32 16 20 O -0.73 -57.40 17.67 16.87 0.30 -57.11 16 21 O -0.73 -55.97 17.77 16.87 0.30 -55.67 16 22 S 0.19 7.32 21.36 -56.49 -1.21 6.12 16 23 H 0.08 0.23 8.14 -2.39 -0.02 0.21 16 24 H 0.06 0.56 7.01 -2.38 -0.02 0.54 16 25 H 0.14 -0.99 8.06 -2.39 -0.02 -1.00 16 26 H 0.08 1.13 7.54 -2.39 -0.02 1.12 16 27 H 0.18 -1.04 8.02 -2.39 -0.02 -1.06 16 28 H 0.23 -3.89 8.05 -2.91 -0.02 -3.91 16 29 H 0.24 -3.46 8.06 -2.91 -0.02 -3.48 16 30 H 0.18 1.43 7.40 -2.91 -0.02 1.41 16 31 H 0.15 4.24 7.05 -2.91 -0.02 4.22 16 32 H 0.16 8.27 8.04 -2.91 -0.02 8.25 16 Total: -1.00 -127.48 320.24 4.26 -123.22 By element: Atomic # 1 Polarization: 6.49 SS G_CDS: -0.20 Total: 6.29 kcal Atomic # 6 Polarization: 38.16 SS G_CDS: 5.63 Total: 43.79 kcal Atomic # 7 Polarization: -29.65 SS G_CDS: -4.05 Total: -33.70 kcal Atomic # 8 Polarization: -113.37 SS G_CDS: 0.60 Total: -112.77 kcal Atomic # 9 Polarization: -36.43 SS G_CDS: 3.50 Total: -32.93 kcal Atomic # 16 Polarization: 7.32 SS G_CDS: -1.21 Total: 6.12 kcal Total: -127.48 4.26 -123.22 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. REAL300011261152.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 415.231 kcal (2) G-P(sol) polarization free energy of solvation -127.482 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 287.749 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.265 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.217 kcal (6) G-S(sol) free energy of system = (1) + (5) 292.014 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.19 seconds