Wall clock time and date at job start Tue Jan 14 2020 12:25:23 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 1.22297 * 1 3 3 O 1.22297 * 119.99435 * 2 1 4 4 C 1.47538 * 120.00326 * 179.72640 * 2 1 3 5 5 C 1.39696 * 120.15505 * 180.27919 * 4 2 1 6 6 C 1.37945 * 119.83293 * 179.97438 * 5 4 2 7 7 C 1.50704 * 119.91668 * 179.97438 * 6 5 4 8 8 N 1.46500 * 109.47111 * 89.99888 * 7 6 5 9 9 C 1.34773 * 119.99840 * 179.97438 * 8 7 6 10 10 O 1.21587 * 120.00177 * 359.97438 * 9 8 7 11 11 N 1.34775 * 119.99957 * 179.97438 * 9 8 7 12 12 C 1.39949 * 119.99975 * 175.37370 * 11 9 8 13 13 C 1.38876 * 120.06797 * 215.35503 * 12 11 9 14 14 C 1.38109 * 119.92574 * 179.97438 * 13 12 11 15 15 C 1.38283 * 120.07442 * 359.97438 * 14 13 12 16 Xx 1.81000 * 119.93046 * 180.02562 * 15 14 13 17 16 F 9.67585 * 160.92929 * 46.39049 * 8 1 2 18 17 F 1.60995 * 89.99781 * 134.99752 * 16 15 14 19 18 F 1.61004 * 89.99969 * 315.00211 * 16 15 14 20 19 F 1.60998 * 89.99878 * 225.00174 * 16 15 14 21 20 F 1.61001 * 89.99838 * 44.99774 * 16 15 14 22 21 C 1.38280 * 120.13595 * 359.97438 * 15 14 13 23 22 C 1.38111 * 120.07403 * 359.78345 * 22 15 14 24 23 C 1.38354 * 120.16148 * 359.96974 * 6 5 4 25 24 C 1.38411 * 120.32059 * 0.02845 * 24 6 5 26 25 C 1.37897 * 120.15996 * 359.74074 * 25 24 6 27 26 H 1.07999 * 120.08179 * 359.94789 * 5 4 2 28 27 H 1.09000 * 109.47035 * 209.99439 * 7 6 5 29 28 H 1.08995 * 109.47131 * 329.99424 * 7 6 5 30 29 H 0.96999 * 120.00172 * 359.97438 * 8 7 6 31 30 H 0.97000 * 119.99982 * 355.37089 * 11 9 8 32 31 H 1.08000 * 120.03170 * 359.95060 * 13 12 11 33 32 H 1.08003 * 119.95799 * 179.97438 * 14 13 12 34 33 H 1.08003 * 119.96279 * 180.02562 * 22 15 14 35 34 H 1.08001 * 120.03645 * 180.02562 * 23 22 15 36 35 H 1.08008 * 119.84141 * 180.02562 * 24 6 5 37 36 H 1.08003 * 119.91815 * 179.97438 * 25 24 6 38 37 H 1.07994 * 120.08210 * 180.02562 * 26 25 24 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 1.2230 0.0000 0.0000 3 8 1.8343 1.0592 0.0000 4 6 1.9607 -1.2777 0.0061 5 6 3.3577 -1.2813 0.0120 6 6 4.0407 -2.4798 0.0182 7 6 5.5478 -2.4860 0.0240 8 7 6.0308 -2.4838 1.4071 9 6 7.3549 -2.4890 1.6584 10 8 8.1485 -2.4960 0.7373 11 7 7.7993 -2.4865 2.9308 12 6 9.1700 -2.5896 3.1934 13 6 9.6143 -3.2899 4.3074 14 6 10.9677 -3.3903 4.5634 15 6 11.8801 -2.7949 3.7119 16 9 15.2293 -3.0448 4.3558 17 9 13.9235 -3.2699 2.5007 18 9 13.3825 -2.5892 5.6011 19 9 13.8320 -1.3604 3.7376 20 9 13.4739 -4.4985 4.3641 21 6 11.4409 -2.0978 2.6013 22 6 10.0891 -1.9980 2.3369 23 6 3.3457 -3.6761 0.0193 24 6 1.9616 -3.6800 0.0135 25 6 1.2654 -2.4897 0.0120 26 1 3.9015 -0.3482 0.0113 27 1 5.9094 -3.3790 -0.4857 28 1 5.9167 -1.5991 -0.4911 29 1 5.3977 -2.4786 2.1419 30 1 7.1690 -2.4131 3.6645 31 1 8.9021 -3.7551 4.9728 32 1 11.3138 -3.9344 5.4298 33 1 12.1560 -1.6342 1.9379 34 1 9.7467 -1.4537 1.4691 35 1 3.8857 -4.6114 0.0246 36 1 1.4256 -4.6177 0.0139 37 1 0.1854 -2.4943 0.0079 RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300013477294.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:25:23 Heat of formation + Delta-G solvation = 273.316647 kcal Electronic energy + Delta-G solvation = -32788.305645 eV Core-core repulsion = 26926.685835 eV Total energy + Delta-G solvation = -5861.619811 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 29.57 seconds Orbital eigenvalues (eV) -43.18584 -43.05974 -42.95174 -42.87829 -42.61492 -41.63984 -39.91001 -38.92835 -36.82779 -35.71467 -35.11951 -32.52786 -32.48069 -31.47525 -30.26242 -29.91745 -26.06955 -24.29693 -23.28410 -22.92288 -21.57480 -21.21705 -19.37251 -18.93406 -18.02933 -16.67818 -16.37230 -16.12523 -16.00293 -15.69043 -15.16589 -14.96401 -14.93049 -14.65803 -14.53240 -14.35948 -13.96809 -13.59458 -13.51713 -13.35189 -13.32456 -13.30377 -13.22480 -12.98836 -12.95410 -12.84681 -12.78257 -12.62872 -12.61484 -12.46580 -12.43104 -12.39423 -11.83011 -11.47082 -11.21718 -11.14405 -10.87741 -10.71546 -10.57120 -10.37011 -10.23600 -9.64209 -9.22278 -8.50544 -8.23390 -7.86630 -7.72675 -7.49028 -4.11948 -3.62471 -2.56681 -0.28553 -0.05599 1.41533 1.75091 2.00668 2.16222 2.62694 3.20960 3.43960 3.52466 3.78133 3.82108 4.13525 4.40856 4.50763 4.70431 4.82479 4.85838 5.06798 5.08268 5.22141 5.33059 5.41804 5.55926 5.68201 5.87767 5.89117 5.93281 5.98848 6.10756 6.13688 6.43634 6.52981 6.82947 6.94905 7.23911 7.29648 7.47364 7.84690 10.27137 10.67655 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.024314 B = 0.001675 C = 0.001647 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1151.343210 B =16712.728469 C =17001.370918 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.518 3.482 3 O -0.685 6.685 4 C -0.135 4.135 5 C -0.062 4.062 6 C -0.143 4.143 7 C 0.185 3.815 8 N -0.722 5.722 9 C 0.703 3.297 10 O -0.569 6.569 11 N -0.682 5.682 12 C 0.199 3.801 13 C -0.102 4.102 14 C -0.086 4.086 15 C 0.351 3.649 16 F -0.139 7.139 17 F -0.165 7.165 18 F -0.173 7.173 19 F -0.165 7.165 20 F -0.175 7.175 21 C -0.085 4.085 22 C -0.073 4.073 23 C -0.107 4.107 24 C -0.142 4.142 25 C -0.072 4.072 26 H 0.128 0.872 27 H 0.077 0.923 28 H 0.080 0.920 29 H 0.404 0.596 30 H 0.419 0.581 31 H 0.178 0.822 32 H 0.185 0.815 33 H 0.185 0.815 34 H 0.193 0.807 35 H 0.114 0.886 36 H 0.117 0.883 37 H 0.128 0.872 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.738 -12.370 9.695 22.961 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 -0.601 6.601 2 C 0.353 3.647 3 O -0.602 6.602 4 C -0.138 4.138 5 C -0.080 4.080 6 C -0.144 4.144 7 C 0.063 3.937 8 N -0.375 5.375 9 C 0.404 3.596 10 O -0.445 6.445 11 N -0.330 5.330 12 C 0.100 3.900 13 C -0.122 4.122 14 C -0.104 4.104 15 C 0.344 3.656 16 F -0.139 7.139 17 F -0.163 7.163 18 F -0.171 7.171 19 F -0.163 7.163 20 F -0.173 7.173 21 C -0.104 4.104 22 C -0.093 4.093 23 C -0.126 4.126 24 C -0.160 4.160 25 C -0.091 4.091 26 H 0.146 0.854 27 H 0.095 0.905 28 H 0.098 0.902 29 H 0.239 0.761 30 H 0.257 0.743 31 H 0.195 0.805 32 H 0.202 0.798 33 H 0.202 0.798 34 H 0.210 0.790 35 H 0.132 0.868 36 H 0.135 0.865 37 H 0.146 0.854 Dipole moment (debyes) X Y Z Total from point charges 17.067 -12.015 8.746 22.630 hybrid contribution 0.886 -0.482 0.998 1.418 sum 17.952 -12.496 9.744 23.946 Atomic orbital electron populations 1.90731 1.17315 1.90272 1.61776 1.16720 0.86023 0.84793 0.77137 1.90728 1.73949 1.33628 1.61850 1.22903 0.94555 0.99786 0.96523 1.21390 0.94324 0.96899 0.95422 1.19641 0.93532 0.93993 1.07194 1.20151 0.90157 1.03169 0.80238 1.45374 1.04233 1.77407 1.10503 1.15902 0.83610 0.77979 0.82119 1.90960 1.54175 1.56728 1.42681 1.42690 1.05018 1.76558 1.08741 1.17850 0.84290 0.93404 0.94412 1.20989 0.90606 1.00602 1.00019 1.21482 0.87590 0.99698 1.01666 1.26778 0.33459 1.07305 0.98014 2.00000 1.98045 1.39150 1.76662 1.99922 1.97091 1.68447 1.50864 1.99919 1.89789 1.67373 1.60026 1.99920 1.94183 1.26567 1.95675 1.99920 1.95294 1.30574 1.91522 1.21765 0.95518 0.97930 0.95149 1.21643 0.85795 0.99846 1.01967 1.20940 0.94267 0.96622 1.00753 1.21074 0.94071 0.97910 1.02975 1.21596 1.00844 0.91498 0.95138 0.85407 0.90487 0.90193 0.76102 0.74296 0.80462 0.79762 0.79788 0.78980 0.86761 0.86478 0.85401 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 509. 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 -0.68 -23.32 17.25 -20.54 -0.35 -23.67 16 2 C 0.52 16.19 8.01 34.52 0.28 16.47 16 3 O -0.69 -23.16 17.25 -20.54 -0.35 -23.51 16 4 C -0.14 -3.22 5.87 -105.00 -0.62 -3.83 16 5 C -0.06 -1.19 9.25 -39.14 -0.36 -1.55 16 6 C -0.14 -2.03 5.24 -104.68 -0.55 -2.58 16 7 C 0.19 2.03 5.79 -5.19 -0.03 2.00 16 8 N -0.72 -5.94 5.55 -66.41 -0.37 -6.31 16 9 C 0.70 5.55 8.41 -86.92 -0.73 4.82 16 10 O -0.57 -6.26 13.78 5.29 0.07 -6.18 16 11 N -0.68 -2.63 5.34 -14.22 -0.08 -2.71 16 12 C 0.20 0.76 6.30 -83.68 -0.53 0.23 16 13 C -0.10 -0.17 9.97 -39.39 -0.39 -0.56 16 14 C -0.09 -0.35 8.61 -39.61 -0.34 -0.69 16 15 C 0.35 2.60 4.82 -39.55 -0.19 2.41 16 16 F -0.14 -2.45 16.66 2.25 0.04 -2.42 16 17 F -0.16 -2.36 15.31 2.25 0.03 -2.33 16 18 F -0.17 -2.35 15.29 2.25 0.03 -2.31 16 19 F -0.16 -2.32 15.30 2.25 0.03 -2.28 16 20 F -0.17 -2.42 15.31 2.25 0.03 -2.38 16 21 C -0.09 -0.49 8.61 -39.61 -0.34 -0.83 16 22 C -0.07 -0.37 8.69 -39.40 -0.34 -0.71 16 23 C -0.11 -1.42 9.69 -39.48 -0.38 -1.81 16 24 C -0.14 -2.16 10.03 -39.64 -0.40 -2.56 16 25 C -0.07 -1.45 9.60 -39.15 -0.38 -1.83 16 26 H 0.13 2.57 7.65 -52.49 -0.40 2.17 16 27 H 0.08 0.79 8.08 -51.93 -0.42 0.37 16 28 H 0.08 0.94 8.08 -51.93 -0.42 0.53 16 29 H 0.40 2.67 8.48 -40.82 -0.35 2.32 16 30 H 0.42 0.32 8.84 -40.82 -0.36 -0.04 16 31 H 0.18 -0.31 8.06 -52.49 -0.42 -0.73 16 32 H 0.19 0.57 7.39 -52.48 -0.39 0.18 16 33 H 0.18 0.98 7.39 -52.48 -0.39 0.60 16 34 H 0.19 1.16 6.23 -52.49 -0.33 0.83 16 35 H 0.11 1.16 8.06 -52.48 -0.42 0.74 16 36 H 0.12 1.42 8.06 -52.48 -0.42 1.00 16 37 H 0.13 2.66 7.65 -52.49 -0.40 2.26 16 LS Contribution 349.90 15.07 5.27 5.27 Total: -1.00 -44.00 349.90 -5.66 -49.65 By element: Atomic # 1 Polarization: 14.93 SS G_CDS: -4.72 Total: 10.21 kcal Atomic # 6 Polarization: 14.28 SS G_CDS: -5.30 Total: 8.98 kcal Atomic # 7 Polarization: -8.57 SS G_CDS: -0.44 Total: -9.01 kcal Atomic # 8 Polarization: -52.73 SS G_CDS: -0.64 Total: -53.37 kcal Atomic # 9 Polarization: -11.90 SS G_CDS: 0.18 Total: -11.73 kcal Total LS contribution 5.27 Total: 5.27 kcal Total: -44.00 -5.66 -49.65 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. REAL300013477294.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 322.969 kcal (2) G-P(sol) polarization free energy of solvation -43.997 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 278.972 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.656 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.653 kcal (6) G-S(sol) free energy of system = (1) + (5) 273.317 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.57 seconds