Wall clock time and date at job start Mon Jan 13 2020 19:52:02 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 N 1.46493 * 1 3 3 C 1.46497 * 119.99991 * 2 1 4 4 C 1.50701 * 109.47488 * 89.99894 * 3 2 1 5 5 C 1.38215 * 120.00053 * 270.28167 * 4 3 2 6 6 C 1.38252 * 120.00059 * 179.97438 * 5 4 3 7 7 C 1.38214 * 120.00118 * 359.97337 * 6 5 4 8 8 C 1.38250 * 120.00010 * 359.97438 * 7 6 5 9 Xx 1.81002 * 120.00224 * 179.97438 * 8 7 6 10 9 F 7.25615 * 136.05772 * 81.64663 * 2 1 3 11 10 F 1.61000 * 89.99741 * 314.99686 * 9 8 7 12 11 F 1.61002 * 90.00034 * 134.99950 * 9 8 7 13 12 F 1.60992 * 89.99908 * 44.99545 * 9 8 7 14 13 F 1.61006 * 89.99997 * 224.99890 * 9 8 7 15 14 C 1.38220 * 119.99985 * 359.81007 * 8 7 6 16 15 C 1.34780 * 120.00139 * 179.97438 * 2 1 3 17 16 O 1.21574 * 119.99785 * 185.04322 * 16 2 1 18 17 C 1.47584 * 120.00055 * 5.04409 * 16 2 1 19 18 C 1.39519 * 126.45987 * 93.34440 * 18 16 2 20 19 C 1.47434 * 126.45181 * 0.04152 * 19 18 16 21 20 O 1.22301 * 120.00434 * 179.97438 * 20 19 18 22 21 O 1.22302 * 119.99872 * 359.97438 * 20 19 18 23 22 C 1.40664 * 107.10316 * 180.02562 * 19 18 16 24 23 N 1.30732 * 108.33351 * 0.02562 * 23 19 18 25 24 N 1.35145 * 126.46540 * 273.03868 * 18 16 2 26 25 C 1.46505 * 125.83245 * 0.27048 * 25 18 16 27 26 H 1.09009 * 109.47054 * 95.17231 * 1 2 3 28 27 H 1.09008 * 109.47230 * 215.16427 * 1 2 3 29 28 H 1.08994 * 109.47793 * 335.16736 * 1 2 3 30 29 H 1.09004 * 109.47863 * 209.99869 * 3 2 1 31 30 H 1.09002 * 109.47082 * 329.99713 * 3 2 1 32 31 H 1.08002 * 119.99953 * 359.96885 * 5 4 3 33 32 H 1.08003 * 120.00053 * 179.97438 * 6 5 4 34 33 H 1.07995 * 120.00037 * 179.97438 * 7 6 5 35 34 H 1.08002 * 119.99901 * 179.97438 * 15 8 7 36 35 H 1.08005 * 125.83403 * 180.02562 * 23 19 18 37 36 H 1.08999 * 109.46843 * 274.58950 * 26 25 18 38 37 H 1.08993 * 109.47099 * 34.59621 * 26 25 18 39 38 H 1.09001 * 109.46850 * 154.59228 * 26 25 18 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 1.4649 0.0000 0.0000 3 6 2.1974 1.2687 0.0000 4 6 2.4486 1.7038 1.4208 5 6 1.5244 2.4970 2.0743 6 6 1.7546 2.8958 3.3779 7 6 2.9087 2.5008 4.0279 8 6 3.8326 1.7065 3.3746 9 9 6.6896 0.7315 4.9819 10 9 5.5471 2.6891 4.7756 11 9 5.1414 -0.3097 3.6753 12 9 4.4823 0.8257 5.5356 13 9 6.2062 1.5538 2.9153 14 6 3.6004 1.3041 2.0728 15 6 2.1389 -1.1672 0.0005 16 8 3.3511 -1.1691 0.0931 17 6 1.4053 -2.4429 -0.1113 18 6 1.1350 -3.1437 -1.2871 19 6 1.5293 -2.7496 -2.6520 20 8 1.2290 -3.4567 -3.6035 21 8 2.1567 -1.7154 -2.8327 22 6 0.4159 -4.2971 -0.9252 23 7 0.2615 -4.2951 0.3729 24 7 0.8736 -3.1556 0.9065 25 6 0.9201 -2.7913 2.3247 26 1 -0.3634 -0.0927 -1.0236 27 1 -0.3634 -0.8402 0.5919 28 1 -0.3634 0.9326 0.4315 29 1 3.1499 1.1385 -0.5138 30 1 1.6083 2.0283 -0.5139 31 1 0.6225 2.8054 1.5665 32 1 1.0326 3.5160 3.8884 33 1 3.0886 2.8126 5.0460 34 1 4.3223 0.6839 1.5624 35 1 0.0533 -5.0550 -1.6039 36 1 1.8551 -3.1442 2.7600 37 1 0.8594 -1.7076 2.4237 38 1 0.0804 -3.2513 2.8457 RHF calculation, no. of doubly occupied orbitals= 69 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 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 REAL300005947788.mol2 39 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 19:52:02 Heat of formation + Delta-G solvation = 336.641315 kcal Electronic energy + Delta-G solvation = -36768.862667 eV Core-core repulsion = 30817.251430 eV Total energy + Delta-G solvation = -5951.611237 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 366.101 amu Computer time = 32.45 seconds Orbital eigenvalues (eV) -43.84297 -43.62961 -42.57963 -42.45914 -41.78439 -41.05278 -40.51462 -38.92147 -36.66717 -35.76555 -33.11834 -32.68609 -32.17773 -31.81460 -29.84537 -27.86576 -26.66363 -26.22328 -23.50717 -23.02916 -21.76830 -21.01833 -19.34868 -18.16448 -17.70219 -17.01098 -16.56206 -16.33285 -15.93372 -15.25957 -15.06018 -14.91917 -14.54555 -14.31487 -14.15368 -14.00484 -13.97669 -13.76517 -13.70931 -13.55751 -13.26532 -13.19039 -13.08761 -12.87162 -12.78867 -12.70681 -12.61762 -12.58695 -12.45447 -12.40860 -12.24177 -12.17776 -12.17176 -12.11929 -11.99459 -11.72651 -11.46613 -10.52711 -10.46104 -10.21959 -10.12385 -9.84630 -9.73742 -8.98805 -8.84334 -7.82266 -7.68746 -7.54319 -7.37457 -4.32062 -3.37169 -2.33488 -0.05907 0.08143 1.95548 2.35261 2.45081 2.81888 3.15267 3.28475 3.47243 3.64999 3.94735 4.04790 4.10771 4.43600 4.59614 4.72851 4.87324 4.89031 4.92207 5.13113 5.15158 5.20419 5.30117 5.38303 5.41918 5.44749 5.52127 5.63942 5.75009 6.06103 6.15336 6.25880 6.33556 6.63512 7.13801 7.21404 7.32405 8.09558 8.19018 10.44879 10.88961 Molecular weight = 366.10amu Principal moments of inertia in cm(-1) A = 0.013183 B = 0.003406 C = 0.003276 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2123.431308 B = 8219.609040 C = 8545.667115 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.081 3.919 2 N -0.605 5.605 3 C 0.158 3.842 4 C -0.052 4.052 5 C -0.087 4.087 6 C -0.076 4.076 7 C -0.103 4.103 8 C 0.318 3.682 9 F -0.122 7.122 10 F -0.313 7.313 11 F -0.059 7.059 12 F -0.059 7.059 13 F -0.186 7.186 14 C -0.087 4.087 15 C 0.622 3.378 16 O -0.510 6.510 17 C 0.051 3.949 18 C -0.223 4.223 19 C 0.547 3.453 20 O -0.686 6.686 21 O -0.683 6.683 22 C 0.077 3.923 23 N -0.302 5.302 24 N -0.363 5.363 25 C 0.101 3.899 26 H 0.069 0.931 27 H 0.065 0.935 28 H 0.074 0.926 29 H 0.112 0.888 30 H 0.112 0.888 31 H 0.163 0.837 32 H 0.173 0.827 33 H 0.175 0.825 34 H 0.184 0.816 35 H 0.191 0.809 36 H 0.074 0.926 37 H 0.074 0.926 38 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.031 14.232 16.453 23.554 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 -0.062 4.062 2 N -0.339 5.339 3 C 0.035 3.965 4 C -0.054 4.054 5 C -0.105 4.105 6 C -0.093 4.093 7 C -0.121 4.121 8 C 0.309 3.691 9 F -0.122 7.122 10 F -0.308 7.308 11 F -0.057 7.057 12 F -0.058 7.058 13 F -0.183 7.183 14 C -0.105 4.105 15 C 0.408 3.592 16 O -0.382 6.382 17 C -0.080 4.080 18 C -0.238 4.238 19 C 0.381 3.619 20 O -0.602 6.602 21 O -0.599 6.599 22 C -0.107 4.107 23 N -0.124 5.124 24 N -0.149 5.149 25 C -0.041 4.041 26 H 0.088 0.912 27 H 0.084 0.916 28 H 0.092 0.908 29 H 0.130 0.870 30 H 0.130 0.870 31 H 0.181 0.819 32 H 0.190 0.810 33 H 0.192 0.808 34 H 0.201 0.799 35 H 0.208 0.792 36 H 0.092 0.908 37 H 0.093 0.907 38 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges -8.710 13.760 17.209 23.693 hybrid contribution 1.329 -0.105 0.336 1.375 sum -7.381 13.655 17.546 23.426 Atomic orbital electron populations 1.21820 0.78702 1.02195 1.03440 1.47554 1.07172 1.04447 1.74703 1.20476 1.01027 0.86192 0.88836 1.20744 0.90213 0.96376 0.98069 1.21755 0.99340 0.94929 0.94503 1.21412 0.93787 0.99767 0.94373 1.21859 0.90432 0.95532 1.04246 1.27188 0.55286 1.01407 0.85213 1.99973 1.77250 1.63313 1.71669 1.99935 1.90070 1.98227 1.42618 1.99943 1.85260 1.73120 1.47416 1.99932 1.76648 1.85682 1.43499 1.99917 1.95215 1.99924 1.23264 1.21891 0.99080 1.00478 0.89016 1.16998 0.86153 0.81929 0.74125 1.90761 1.13225 1.86590 1.47620 1.20963 1.01898 0.95411 0.89680 1.23683 1.05164 0.95999 0.98915 1.15982 0.78977 0.83929 0.82963 1.90727 1.65898 1.60586 1.42971 1.90727 1.50108 1.31593 1.87446 1.24006 0.97184 0.98127 0.91418 1.77075 1.20074 1.03852 1.11442 1.48377 1.43055 1.17696 1.05725 1.21812 1.04097 1.00724 0.77427 0.91188 0.91584 0.90768 0.87020 0.86982 0.81924 0.80962 0.80764 0.79893 0.79177 0.90757 0.90690 0.88844 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 534. 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 0.08 0.87 10.10 59.84 0.60 1.47 16 2 N -0.61 -8.44 2.86 -184.18 -0.53 -8.96 16 3 C 0.16 1.59 5.47 -5.20 -0.03 1.56 16 4 C -0.05 -0.40 5.46 -104.62 -0.57 -0.97 16 5 C -0.09 -0.30 9.70 -39.58 -0.38 -0.68 16 6 C -0.08 -0.20 10.05 -39.58 -0.40 -0.60 16 7 C -0.10 -0.65 8.62 -39.59 -0.34 -1.00 16 8 C 0.32 3.41 4.82 -39.58 -0.19 3.22 16 9 F -0.12 -2.42 16.66 2.25 0.04 -2.38 16 10 F -0.31 -5.57 15.31 2.25 0.03 -5.53 16 11 F -0.06 -1.00 15.31 2.25 0.03 -0.96 16 12 F -0.06 -0.85 15.31 2.25 0.03 -0.81 16 13 F -0.19 -3.47 15.31 2.25 0.03 -3.43 16 14 C -0.09 -0.92 8.14 -39.58 -0.32 -1.24 16 15 C 0.62 12.25 5.72 -12.45 -0.07 12.18 16 16 O -0.51 -11.41 15.93 5.30 0.08 -11.32 16 17 C 0.05 1.09 5.04 -82.12 -0.41 0.67 16 18 C -0.22 -5.75 6.16 -104.76 -0.64 -6.40 16 19 C 0.55 17.54 8.06 34.48 0.28 17.82 16 20 O -0.69 -23.83 17.82 -20.54 -0.37 -24.19 16 21 O -0.68 -23.09 16.69 -20.54 -0.34 -23.43 16 22 C 0.08 1.70 11.79 -17.10 -0.20 1.50 16 23 N -0.30 -5.98 12.50 30.78 0.38 -5.59 16 24 N -0.36 -6.57 3.84 -63.80 -0.24 -6.82 16 25 C 0.10 1.23 11.20 59.85 0.67 1.90 16 26 H 0.07 0.91 8.14 -51.92 -0.42 0.49 16 27 H 0.07 0.74 6.95 -51.92 -0.36 0.38 16 28 H 0.07 0.39 8.03 -51.93 -0.42 -0.02 16 29 H 0.11 1.43 7.44 -51.93 -0.39 1.04 16 30 H 0.11 0.71 8.02 -51.93 -0.42 0.29 16 31 H 0.16 0.03 8.06 -52.49 -0.42 -0.39 16 32 H 0.17 -0.18 8.06 -52.48 -0.42 -0.60 16 33 H 0.18 0.98 7.40 -52.49 -0.39 0.59 16 34 H 0.18 2.47 6.73 -52.49 -0.35 2.12 16 35 H 0.19 3.85 8.06 -52.48 -0.42 3.43 16 36 H 0.07 0.89 8.14 -51.93 -0.42 0.47 16 37 H 0.07 0.73 7.79 -51.93 -0.40 0.33 16 38 H 0.09 0.91 8.14 -51.93 -0.42 0.49 16 LS Contribution 358.83 15.07 5.41 5.41 Total: -1.00 -47.28 358.83 -2.71 -49.99 By element: Atomic # 1 Polarization: 13.86 SS G_CDS: -5.26 Total: 8.60 kcal Atomic # 6 Polarization: 31.47 SS G_CDS: -2.01 Total: 29.46 kcal Atomic # 7 Polarization: -20.99 SS G_CDS: -0.39 Total: -21.38 kcal Atomic # 8 Polarization: -58.33 SS G_CDS: -0.62 Total: -58.95 kcal Atomic # 9 Polarization: -13.30 SS G_CDS: 0.18 Total: -13.13 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -47.28 -2.71 -49.99 kcal The number of atoms in the molecule is 38 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. REAL300005947788.mol2 39 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 386.631 kcal (2) G-P(sol) polarization free energy of solvation -47.283 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 339.348 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.707 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.990 kcal (6) G-S(sol) free energy of system = (1) + (5) 336.641 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.45 seconds