Wall clock time and date at job start Mon Jan 13 2020 17:25:16 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 1.52996 * 1 3 3 C 1.53007 * 109.46882 * 2 1 4 4 C 1.52999 * 109.47075 * 119.99980 * 2 1 3 5 5 C 1.50702 * 109.46911 * 299.99645 * 4 2 1 6 6 O 1.21914 * 120.00596 * 0.02562 * 5 4 2 7 7 O 1.21927 * 119.99329 * 180.02562 * 5 4 2 8 8 C 1.53001 * 109.47155 * 240.00196 * 2 1 3 9 9 C 1.50705 * 109.47296 * 59.99717 * 8 2 1 10 10 O 1.21289 * 119.99474 * 359.97438 * 9 8 2 11 11 N 1.34767 * 119.99899 * 180.02562 * 9 8 2 12 12 C 1.39927 * 119.99570 * 175.36275 * 11 9 8 13 13 C 1.38850 * 120.07365 * 35.33859 * 12 11 9 14 14 C 1.38136 * 119.93134 * 180.02562 * 13 12 11 15 15 C 1.38269 * 120.06961 * 0.02562 * 14 13 12 16 16 C 1.38305 * 120.13779 * 0.02562 * 15 14 13 17 Xx 1.81003 * 119.96098 * 179.97438 * 16 15 14 18 17 F 8.96549 * 107.67728 * 202.12940 * 8 1 2 19 18 F 1.61008 * 89.99957 * 315.00348 * 17 16 15 20 19 F 1.60996 * 89.99811 * 135.00393 * 17 16 15 21 20 F 1.60997 * 89.99858 * 45.00069 * 17 16 15 22 21 F 1.60998 * 89.99910 * 225.00513 * 17 16 15 23 22 C 1.38085 * 120.07457 * 359.68142 * 16 15 14 24 23 H 1.09006 * 109.47278 * 59.99934 * 1 2 3 25 24 H 1.08997 * 109.47517 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.46987 * 299.99939 * 1 2 3 27 26 H 1.09000 * 109.47260 * 60.00228 * 3 2 1 28 27 H 1.08998 * 109.46434 * 180.02562 * 3 2 1 29 28 H 1.09002 * 109.47010 * 299.99370 * 3 2 1 30 29 H 1.08993 * 109.47371 * 60.00002 * 4 2 1 31 30 H 1.09009 * 109.46661 * 180.02562 * 4 2 1 32 31 H 1.08998 * 109.47049 * 180.02562 * 8 2 1 33 32 H 1.09005 * 109.46872 * 300.00166 * 8 2 1 34 33 H 0.97000 * 120.00390 * 355.36155 * 11 9 8 35 34 H 1.07996 * 120.03286 * 359.97438 * 13 12 11 36 35 H 1.07993 * 119.96701 * 180.02562 * 14 13 12 37 36 H 1.07995 * 119.92744 * 179.97438 * 15 14 13 38 37 H 1.08003 * 120.03833 * 179.97438 * 23 16 15 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 1.5300 0.0000 0.0000 3 6 2.0399 1.4426 0.0000 4 6 2.0399 -0.7212 1.2492 5 6 1.5376 -0.0107 2.4797 6 8 0.8364 0.9803 2.3679 7 8 1.8326 -0.4271 3.5870 8 6 2.0400 -0.7212 -1.2493 9 6 1.5376 -0.0108 -2.4798 10 8 0.8399 0.9750 -2.3684 11 7 1.8628 -0.4716 -3.7038 12 6 1.3183 0.1286 -4.8446 13 6 1.0907 1.4981 -4.8689 14 6 0.5526 2.0874 -5.9964 15 6 0.2403 1.3150 -7.0999 16 6 0.4649 -0.0495 -7.0784 17 9 -0.3058 -1.9505 -9.8147 18 9 -1.3566 -0.2906 -8.6571 19 9 1.4638 -1.8217 -8.3934 20 9 0.7389 0.0412 -9.4835 21 9 -0.6317 -2.1535 -7.5670 22 6 1.0081 -0.6438 -5.9566 23 1 -0.3634 0.5139 -0.8900 24 1 -0.3634 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.6766 1.9564 0.8900 27 1 3.1299 1.4425 -0.0005 28 1 1.6766 1.9564 -0.8901 29 1 1.6766 -1.7488 1.2493 30 1 3.1300 -0.7208 1.2494 31 1 3.1300 -0.7216 -1.2490 32 1 1.6766 -1.7489 -1.2493 33 1 2.4742 -1.2192 -3.7940 34 1 1.3333 2.1017 -4.0068 35 1 0.3757 3.1526 -6.0161 36 1 -0.1807 1.7781 -7.9800 37 1 1.1829 -1.7095 -5.9403 RHF calculation, no. of doubly occupied orbitals= 63 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300000674676.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 17:25:16 Heat of formation + Delta-G solvation = 238.080062 kcal Electronic energy + Delta-G solvation = -30622.242119 eV Core-core repulsion = 25181.887189 eV Total energy + Delta-G solvation = -5440.354930 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 328.111 amu Computer time = 34.49 seconds Orbital eigenvalues (eV) -43.18910 -43.01196 -42.99442 -42.86268 -42.55466 -41.53610 -39.75944 -37.76270 -35.81141 -34.92624 -32.19012 -32.03239 -31.03596 -28.06652 -26.72375 -26.38825 -23.77159 -23.66722 -21.04893 -19.40397 -18.14993 -17.60793 -17.23286 -16.97477 -16.39624 -15.44677 -15.11094 -14.58864 -14.50932 -14.37178 -14.23767 -14.08546 -13.88941 -13.56018 -13.36607 -13.14221 -13.12412 -13.06467 -12.97259 -12.94532 -12.91608 -12.72693 -12.67718 -12.57029 -12.39783 -12.28346 -12.10158 -11.63863 -11.35239 -11.20511 -10.78297 -10.66659 -10.58430 -10.46543 -10.29483 -10.25444 -10.17808 -9.86155 -9.38411 -9.23965 -7.49425 -7.40076 -6.95292 -4.10184 -3.59641 -2.58919 -0.13743 -0.06322 2.05342 2.22125 2.53350 3.33760 3.65204 3.78460 4.03186 4.09787 4.49797 4.62540 4.90171 5.07379 5.12902 5.16732 5.20832 5.34602 5.47860 5.60898 5.75234 5.94186 6.09957 6.22036 6.51038 6.65178 6.67491 6.71858 6.87710 6.91006 7.00394 7.08282 7.50525 7.52136 7.73321 10.60322 10.96932 Molecular weight = 328.11amu Principal moments of inertia in cm(-1) A = 0.028390 B = 0.002690 C = 0.002609 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 986.035835 B =10405.293864 C =10728.570310 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.158 4.158 2 C -0.021 4.021 3 C -0.157 4.157 4 C -0.177 4.177 5 C 0.494 3.506 6 O -0.681 6.681 7 O -0.707 6.707 8 C -0.132 4.132 9 C 0.520 3.480 10 O -0.484 6.484 11 N -0.675 5.675 12 C 0.217 3.783 13 C -0.107 4.107 14 C -0.039 4.039 15 C -0.130 4.130 16 C 0.390 3.610 17 F -0.143 7.143 18 F -0.158 7.158 19 F -0.177 7.177 20 F -0.172 7.172 21 F -0.159 7.159 22 C -0.155 4.155 23 H 0.059 0.941 24 H 0.025 0.975 25 H 0.098 0.902 26 H 0.098 0.902 27 H 0.026 0.974 28 H 0.058 0.942 29 H 0.055 0.945 30 H 0.055 0.945 31 H 0.096 0.904 32 H 0.096 0.904 33 H 0.421 0.579 34 H 0.182 0.818 35 H 0.184 0.816 36 H 0.178 0.822 37 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.733 2.356 -22.214 22.505 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 -0.021 4.021 3 C -0.214 4.214 4 C -0.217 4.217 5 C 0.331 3.669 6 O -0.598 6.598 7 O -0.624 6.624 8 C -0.171 4.171 9 C 0.310 3.690 10 O -0.356 6.356 11 N -0.322 5.322 12 C 0.120 3.880 13 C -0.127 4.127 14 C -0.057 4.057 15 C -0.148 4.148 16 C 0.382 3.618 17 F -0.143 7.143 18 F -0.157 7.157 19 F -0.175 7.175 20 F -0.170 7.170 21 F -0.157 7.157 22 C -0.176 4.176 23 H 0.077 0.923 24 H 0.045 0.955 25 H 0.116 0.884 26 H 0.116 0.884 27 H 0.045 0.955 28 H 0.077 0.923 29 H 0.074 0.926 30 H 0.074 0.926 31 H 0.114 0.886 32 H 0.114 0.886 33 H 0.259 0.741 34 H 0.199 0.801 35 H 0.201 0.799 36 H 0.196 0.804 37 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges 2.119 3.237 -21.619 21.962 hybrid contribution 0.263 -1.858 -1.714 2.542 sum 2.382 1.379 -23.333 23.495 Atomic orbital electron populations 1.22282 0.94181 1.00085 1.04952 1.19953 0.96720 0.95496 0.89966 1.22278 0.98015 0.96201 1.04915 1.22722 1.00183 1.00106 0.98706 1.18120 0.79653 0.83082 0.86082 1.90456 1.47150 1.32675 1.89492 1.90635 1.68297 1.73862 1.29573 1.22079 1.02497 1.00759 0.91809 1.21606 0.79252 0.84641 0.83460 1.90648 1.35189 1.24663 1.85106 1.44124 1.47275 1.37261 1.03513 1.17317 0.95687 0.89895 0.85104 1.22089 0.97496 0.93062 1.00073 1.21351 0.96211 1.00285 0.87833 1.21819 1.03629 0.86812 1.02582 1.26331 1.03739 0.75133 0.56554 2.00000 1.92141 1.37790 1.84368 1.99922 1.78670 1.40899 1.96195 1.99919 1.71276 1.67624 1.78696 1.99918 1.99895 1.30706 1.86480 1.99921 1.98581 1.56023 1.61153 1.21322 1.03242 1.04866 0.88137 0.92265 0.95550 0.88357 0.88350 0.95514 0.92339 0.92626 0.92621 0.88563 0.88577 0.74130 0.80109 0.79914 0.80446 0.80171 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 757. 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 -3.16 7.88 37.16 0.29 -2.87 16 2 C -0.02 -0.39 0.51 -154.51 -0.08 -0.46 16 3 C -0.16 -3.04 7.88 37.16 0.29 -2.75 16 4 C -0.18 -4.05 4.85 -27.88 -0.14 -4.18 16 5 C 0.49 15.24 7.46 36.01 0.27 15.51 16 6 O -0.68 -21.87 12.24 -20.22 -0.25 -22.12 16 7 O -0.71 -24.85 18.00 -20.23 -0.36 -25.21 16 8 C -0.13 -1.58 4.77 -27.88 -0.13 -1.71 16 9 C 0.52 5.41 7.09 -10.99 -0.08 5.33 16 10 O -0.48 -6.34 8.80 5.55 0.05 -6.29 16 11 N -0.68 -4.28 5.34 -9.86 -0.05 -4.33 16 12 C 0.22 1.36 6.29 -83.69 -0.53 0.84 16 13 C -0.11 -0.59 8.70 -39.39 -0.34 -0.94 16 14 C -0.04 -0.13 10.04 -39.61 -0.40 -0.53 16 15 C -0.13 -0.70 8.62 -39.55 -0.34 -1.04 16 16 C 0.39 3.32 4.82 -39.61 -0.19 3.13 16 17 F -0.14 -2.62 16.66 2.25 0.04 -2.58 16 18 F -0.16 -2.32 15.32 2.25 0.03 -2.28 16 19 F -0.18 -2.59 15.29 2.25 0.03 -2.56 16 20 F -0.17 -2.46 15.30 2.25 0.03 -2.42 16 21 F -0.16 -2.40 15.33 2.25 0.03 -2.36 16 22 C -0.16 -1.05 8.54 -39.39 -0.34 -1.39 16 23 H 0.06 1.08 5.51 -51.93 -0.29 0.80 16 24 H 0.03 0.48 8.14 -51.93 -0.42 0.06 16 25 H 0.10 2.42 5.50 -51.93 -0.29 2.13 16 26 H 0.10 2.37 5.50 -51.93 -0.29 2.09 16 27 H 0.03 0.46 8.14 -51.93 -0.42 0.04 16 28 H 0.06 1.01 5.51 -51.93 -0.29 0.72 16 29 H 0.06 1.19 8.14 -51.93 -0.42 0.77 16 30 H 0.06 1.18 8.14 -51.92 -0.42 0.76 16 31 H 0.10 0.94 8.14 -51.93 -0.42 0.52 16 32 H 0.10 0.99 8.14 -51.93 -0.42 0.57 16 33 H 0.42 1.37 8.82 -40.82 -0.36 1.01 16 34 H 0.18 1.16 6.24 -52.49 -0.33 0.84 16 35 H 0.18 0.00 8.06 -52.49 -0.42 -0.42 16 36 H 0.18 0.79 7.39 -52.49 -0.39 0.40 16 37 H 0.18 1.10 7.39 -52.48 -0.39 0.72 16 LS Contribution 318.48 15.07 4.80 4.80 Total: -1.00 -42.51 318.48 -2.91 -45.42 By element: Atomic # 1 Polarization: 16.57 SS G_CDS: -5.57 Total: 11.00 kcal Atomic # 6 Polarization: 10.64 SS G_CDS: -1.71 Total: 8.94 kcal Atomic # 7 Polarization: -4.28 SS G_CDS: -0.05 Total: -4.33 kcal Atomic # 8 Polarization: -53.06 SS G_CDS: -0.56 Total: -53.63 kcal Atomic # 9 Polarization: -12.38 SS G_CDS: 0.18 Total: -12.20 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -42.51 -2.91 -45.42 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. REAL300000674676.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 283.501 kcal (2) G-P(sol) polarization free energy of solvation -42.508 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 240.994 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.914 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.421 kcal (6) G-S(sol) free energy of system = (1) + (5) 238.080 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.49 seconds