Wall clock time and date at job start Mon Jan 13 2020 18:03:20 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 1.21932 * 1 3 3 O 1.21921 * 119.99398 * 2 1 4 4 C 1.50692 * 120.00031 * 179.72277 * 2 1 3 5 5 H 1.08995 * 110.52417 * 230.95312 * 4 2 1 6 6 C 1.56196 * 110.58503 * 353.74654 * 4 2 1 7 7 H 1.08998 * 116.28879 * 281.68221 * 6 4 2 8 8 C 1.53367 * 104.07723 * 51.02499 * 6 4 2 9 9 C 1.31793 * 108.42365 * 70.08917 * 8 6 4 10 10 C 1.53365 * 108.42641 * 359.97438 * 9 8 6 11 11 H 1.09001 * 116.32890 * 159.72919 * 10 9 8 12 12 C 1.57260 * 100.40173 * 154.86913 * 6 4 2 13 13 C 1.54843 * 110.58165 * 108.17079 * 4 2 1 14 14 H 1.09000 * 111.74214 * 123.74597 * 13 4 2 15 15 C 1.50698 * 109.71477 * 0.81033 * 13 4 2 16 16 O 1.21291 * 120.00021 * 279.80204 * 15 13 4 17 17 N 1.34780 * 120.00212 * 99.80996 * 15 13 4 18 18 C 1.39927 * 120.00025 * 186.38654 * 17 15 13 19 19 C 1.38855 * 120.06868 * 325.03704 * 18 17 15 20 20 C 1.38131 * 119.92907 * 180.02562 * 19 18 17 21 21 C 1.38257 * 120.06940 * 0.02597 * 20 19 18 22 22 C 1.38306 * 120.14604 * 359.97438 * 21 20 19 23 Xx 1.80990 * 119.96667 * 180.02562 * 22 21 20 24 23 F 8.29934 * 113.31440 * 338.31972 * 2 1 3 25 24 F 1.60998 * 90.00243 * 314.99779 * 23 22 21 26 25 F 1.60999 * 90.00039 * 135.00196 * 23 22 21 27 26 F 1.60999 * 90.00355 * 45.00108 * 23 22 21 28 27 F 1.61003 * 89.99863 * 224.99869 * 23 22 21 29 28 C 1.38101 * 120.06449 * 359.68352 * 22 21 20 30 29 H 1.07990 * 125.78514 * 250.08627 * 8 6 4 31 30 H 1.08003 * 125.79095 * 179.97438 * 9 8 6 32 31 H 1.09005 * 113.33669 * 58.26824 * 12 6 4 33 32 H 1.08993 * 112.37860 * 186.70941 * 12 6 4 34 33 H 0.96998 * 120.00034 * 6.37937 * 17 15 13 35 34 H 1.08002 * 120.03136 * 359.97438 * 19 18 17 36 35 H 1.08003 * 119.96255 * 179.97438 * 20 19 18 37 36 H 1.08000 * 119.92550 * 179.97438 * 21 20 19 38 37 H 1.07991 * 120.03134 * 180.02562 * 29 22 21 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0063 5 1 2.7207 -1.3106 0.7991 6 6 0.9886 -2.5066 0.1714 7 1 0.6222 -2.6954 1.1804 8 6 -0.0767 -2.2669 -0.9055 9 6 0.4711 -2.4726 -2.0864 10 6 1.9395 -2.8630 -1.8782 11 1 2.4226 -3.3854 -2.7040 12 6 1.8270 -3.6548 -0.5007 13 6 2.6364 -1.5570 -1.3698 14 1 3.7121 -1.7075 -1.2778 15 6 2.3415 -0.4047 -2.2951 16 8 1.2718 -0.3417 -2.8633 17 7 3.2665 0.5557 -2.4914 18 6 2.9465 1.6921 -3.2425 19 6 2.0871 1.5892 -4.3283 20 6 1.7736 2.7128 -5.0680 21 6 2.3150 3.9389 -4.7287 22 6 3.1713 4.0448 -3.6478 23 9 4.5040 7.0825 -2.8157 24 9 4.2066 5.9325 -4.7582 25 9 3.5469 5.3724 -1.6567 26 9 2.4312 6.3371 -3.3913 27 9 5.3222 4.9677 -3.0236 28 6 3.4831 2.9265 -2.8999 29 1 -1.1019 -1.9785 -0.7265 30 1 -0.0292 -2.3817 -3.0393 31 1 2.7974 -3.8132 -0.0300 32 1 1.2605 -4.5810 -0.5961 33 1 4.1539 0.4593 -2.1119 34 1 1.6649 0.6314 -4.5945 35 1 1.1055 2.6332 -5.9129 36 1 2.0686 4.8158 -5.3090 37 1 4.1515 3.0100 -2.0558 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). 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 REAL300000674704.mol2 38 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 18:03:20 Heat of formation + Delta-G solvation = 298.069813 kcal Electronic energy + Delta-G solvation = -34625.155261 eV Core-core repulsion = 28958.260879 eV Total energy + Delta-G solvation = -5666.894382 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 350.095 amu Computer time = 17.86 seconds Orbital eigenvalues (eV) -43.04205 -42.92362 -42.28918 -42.17240 -41.96325 -41.28211 -40.11423 -38.04183 -36.47365 -34.80717 -32.38233 -31.41677 -30.95943 -29.55354 -28.28344 -27.36352 -23.74204 -23.14536 -21.72491 -20.34815 -19.82102 -18.21409 -18.02470 -17.24126 -16.81315 -16.21521 -16.02612 -15.54676 -14.88772 -14.56302 -14.18698 -13.98173 -13.84650 -13.76030 -13.61134 -13.35985 -12.95109 -12.88995 -12.82087 -12.70391 -12.55278 -12.55004 -12.48407 -12.31791 -12.00197 -11.95703 -11.80772 -11.78231 -11.58072 -11.40764 -11.12105 -10.93104 -10.87202 -10.74812 -10.57368 -10.51196 -10.39134 -9.89055 -9.69445 -9.55286 -9.39558 -8.55017 -8.03789 -7.60985 -7.42268 -7.03736 -3.65982 -3.31516 -1.93458 0.49579 0.58802 2.73379 2.84625 3.21254 3.38430 3.96164 4.25392 4.42878 4.60966 4.66762 4.81012 4.90060 5.05116 5.16236 5.28408 5.34353 5.52393 5.60214 5.62365 5.70157 5.78296 5.80328 5.92086 5.93223 6.09164 6.10284 6.28039 6.35213 6.38438 6.48779 6.72363 6.78623 6.93122 7.38012 7.41907 7.83423 8.34681 10.47092 10.84039 Molecular weight = 350.10amu Principal moments of inertia in cm(-1) A = 0.020057 B = 0.003481 C = 0.003325 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1395.676150 B = 8041.703515 C = 8418.295378 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.665 6.665 2 C 0.494 3.506 3 O -0.695 6.695 4 C -0.150 4.150 5 H 0.073 0.927 6 C -0.057 4.057 7 H 0.090 0.910 8 C -0.090 4.090 9 C -0.191 4.191 10 C -0.057 4.057 11 H 0.094 0.906 12 C -0.124 4.124 13 C -0.088 4.088 14 H 0.085 0.915 15 C 0.543 3.457 16 O -0.486 6.486 17 N -0.657 5.657 18 C 0.237 3.763 19 C -0.112 4.112 20 C -0.049 4.049 21 C -0.138 4.138 22 C 0.397 3.603 23 F -0.035 7.035 24 F -0.204 7.204 25 F -0.101 7.101 26 F -0.218 7.218 27 F -0.255 7.255 28 C -0.145 4.145 29 H 0.120 0.880 30 H 0.116 0.884 31 H 0.069 0.931 32 H 0.072 0.928 33 H 0.416 0.584 34 H 0.177 0.823 35 H 0.178 0.822 36 H 0.175 0.825 37 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.230 -6.903 -10.190 13.373 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 -0.579 6.579 2 C 0.329 3.671 3 O -0.613 6.613 4 C -0.171 4.171 5 H 0.092 0.908 6 C -0.075 4.075 7 H 0.108 0.892 8 C -0.108 4.108 9 C -0.209 4.209 10 C -0.076 4.076 11 H 0.112 0.888 12 C -0.161 4.161 13 C -0.110 4.110 14 H 0.104 0.896 15 C 0.333 3.667 16 O -0.358 6.358 17 N -0.299 5.299 18 C 0.138 3.862 19 C -0.132 4.132 20 C -0.067 4.067 21 C -0.157 4.157 22 C 0.389 3.611 23 F -0.035 7.035 24 F -0.202 7.202 25 F -0.100 7.100 26 F -0.216 7.216 27 F -0.252 7.252 28 C -0.166 4.166 29 H 0.138 0.862 30 H 0.134 0.866 31 H 0.088 0.912 32 H 0.091 0.909 33 H 0.252 0.748 34 H 0.194 0.806 35 H 0.195 0.805 36 H 0.192 0.808 37 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges 4.213 -6.633 -10.515 13.127 hybrid contribution 1.361 1.341 0.957 2.137 sum 5.574 -5.292 -9.558 12.265 Atomic orbital electron populations 1.90619 1.17501 1.89135 1.60672 1.17990 0.86637 0.85588 0.76932 1.90662 1.73993 1.33674 1.62927 1.23802 0.98614 1.01680 0.92989 0.90824 1.22649 0.94237 0.92858 0.97764 0.89170 1.23556 0.98583 0.95022 0.93613 1.23266 0.93703 1.06307 0.97605 1.23133 0.95129 0.92653 0.96640 0.88825 1.24424 0.99433 0.97449 0.94784 1.22376 1.00274 0.92637 0.95687 0.89636 1.20762 0.82904 0.82715 0.80308 1.90649 1.22591 1.75711 1.46825 1.43716 1.16882 1.16955 1.52395 1.17271 0.95541 0.83469 0.89890 1.21990 0.96790 1.02152 0.92317 1.21214 0.98012 0.87004 1.00465 1.21715 0.98220 1.00339 0.95403 1.26284 0.91200 0.47783 0.95810 1.99964 1.96916 1.54591 1.51991 1.99913 1.97450 1.68121 1.54751 1.99952 1.31591 1.82128 1.96317 1.99927 1.81314 1.84983 1.55354 1.99923 1.55805 1.90902 1.78579 1.21457 1.07185 0.85341 1.02609 0.86185 0.86591 0.91214 0.90906 0.74793 0.80600 0.80540 0.80803 0.80368 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 316. 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 -0.67 -21.50 14.76 -20.24 -0.30 -21.80 16 2 C 0.49 14.34 5.29 36.00 0.19 14.53 16 3 O -0.70 -21.86 16.86 -20.23 -0.34 -22.20 16 4 C -0.15 -3.24 3.19 -89.09 -0.28 -3.53 16 5 H 0.07 1.51 8.14 -51.93 -0.42 1.09 16 6 C -0.06 -1.09 4.74 -86.40 -0.41 -1.50 16 7 H 0.09 1.68 8.14 -51.93 -0.42 1.26 16 8 C -0.09 -1.87 7.51 -34.86 -0.26 -2.13 16 9 C -0.19 -3.53 7.28 -34.86 -0.25 -3.79 16 10 C -0.06 -0.87 4.97 -85.03 -0.42 -1.30 16 11 H 0.09 1.16 8.14 -51.93 -0.42 0.74 16 12 C -0.12 -1.78 6.81 -20.91 -0.14 -1.92 16 13 C -0.09 -1.52 3.19 -88.91 -0.28 -1.81 16 14 H 0.09 1.15 8.11 -51.93 -0.42 0.73 16 15 C 0.54 10.15 4.51 -10.98 -0.05 10.10 16 16 O -0.49 -10.16 10.81 5.55 0.06 -10.10 16 17 N -0.66 -10.30 5.00 -9.86 -0.05 -10.34 16 18 C 0.24 3.57 6.31 -83.69 -0.53 3.04 16 19 C -0.11 -1.44 8.71 -39.39 -0.34 -1.78 16 20 C -0.05 -0.48 10.04 -39.61 -0.40 -0.88 16 21 C -0.14 -1.66 8.62 -39.55 -0.34 -2.00 16 22 C 0.40 6.24 4.82 -39.61 -0.19 6.05 16 23 F -0.03 -0.74 16.66 2.25 0.04 -0.70 16 24 F -0.20 -3.90 15.31 2.25 0.03 -3.87 16 25 F -0.10 -2.16 15.29 2.25 0.03 -2.12 16 26 F -0.22 -4.42 15.31 2.25 0.03 -4.39 16 27 F -0.25 -5.15 15.32 2.25 0.03 -5.12 16 28 C -0.15 -2.26 8.54 -39.39 -0.34 -2.60 16 29 H 0.12 2.71 7.75 -52.49 -0.41 2.31 16 30 H 0.12 2.10 7.92 -52.48 -0.42 1.68 16 31 H 0.07 0.87 8.14 -51.93 -0.42 0.45 16 32 H 0.07 0.94 8.14 -51.93 -0.42 0.52 16 33 H 0.42 5.21 8.80 -40.82 -0.36 4.85 16 34 H 0.18 2.25 6.16 -52.49 -0.32 1.93 16 35 H 0.18 0.98 8.06 -52.48 -0.42 0.56 16 36 H 0.17 1.83 7.39 -52.49 -0.39 1.44 16 37 H 0.18 2.82 7.39 -52.49 -0.39 2.43 16 LS Contribution 322.15 15.07 4.85 4.85 Total: -1.00 -40.44 322.15 -4.89 -45.33 By element: Atomic # 1 Polarization: 25.20 SS G_CDS: -5.24 Total: 19.96 kcal Atomic # 6 Polarization: 14.55 SS G_CDS: -4.05 Total: 10.49 kcal Atomic # 7 Polarization: -10.30 SS G_CDS: -0.05 Total: -10.34 kcal Atomic # 8 Polarization: -53.52 SS G_CDS: -0.58 Total: -54.10 kcal Atomic # 9 Polarization: -16.37 SS G_CDS: 0.18 Total: -16.20 kcal Total LS contribution 4.85 Total: 4.85 kcal Total: -40.44 -4.89 -45.33 kcal The number of atoms in the molecule is 37 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. REAL300000674704.mol2 38 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 343.400 kcal (2) G-P(sol) polarization free energy of solvation -40.438 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 302.962 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.892 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.330 kcal (6) G-S(sol) free energy of system = (1) + (5) 298.070 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.86 seconds