Wall clock time and date at job start Thu Jan 16 2020 20:07:30 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 1.21288 * 1 3 3 C 1.50700 * 119.99696 * 2 1 4 Xx 1.81005 * 109.46955 * 359.97438 * 3 2 1 5 4 F 4.17175 * 69.37988 * 359.97438 * 2 1 3 6 5 F 1.61004 * 89.99603 * 135.00085 * 4 3 2 7 6 F 1.60998 * 90.00106 * 315.00136 * 4 3 2 8 7 F 1.61002 * 89.99904 * 225.00294 * 4 3 2 9 8 F 1.61002 * 90.00095 * 45.00294 * 4 3 2 10 9 N 1.34773 * 119.99989 * 179.72107 * 2 1 3 11 10 C 1.46500 * 120.00202 * 354.65155 * 10 2 1 12 11 C 1.53002 * 112.93991 * 75.92400 * 11 10 2 13 12 O 1.42900 * 109.47367 * 55.35695 * 12 11 10 14 13 C 1.53943 * 113.74471 * 207.65205 * 11 10 2 15 14 N 1.47579 * 86.11710 * 90.73900 * 14 11 10 16 15 C 1.34775 * 134.49558 * 204.63717 * 15 14 11 17 16 O 1.21592 * 119.99615 * 0.02562 * 16 15 14 18 17 C 1.47509 * 120.00049 * 180.02562 * 16 15 14 19 18 N 1.31181 * 122.57835 * 0.28931 * 18 16 15 20 19 S 1.56194 * 108.93486 * 179.97438 * 19 18 16 21 20 N 1.69339 * 97.39979 * 0.02562 * 20 19 18 22 21 C 1.30924 * 106.29759 * 359.74742 * 21 20 19 23 22 O 1.35794 * 123.73837 * 180.02562 * 22 21 20 24 23 C 1.47582 * 91.01247 * 24.64230 * 15 14 11 25 24 H 1.09001 * 109.47119 * 119.99333 * 3 2 1 26 25 H 1.09001 * 109.46977 * 239.99770 * 3 2 1 27 26 H 0.96997 * 119.99646 * 174.65927 * 10 2 1 28 27 H 1.08999 * 109.47293 * 175.35950 * 12 11 10 29 28 H 1.09009 * 109.46932 * 295.35666 * 12 11 10 30 29 H 0.96702 * 114.00066 * 180.02562 * 13 12 11 31 30 H 1.08993 * 113.77214 * 205.04614 * 14 11 10 32 31 H 1.09003 * 113.76839 * 336.44174 * 14 11 10 33 32 H 1.09000 * 113.77277 * 221.05464 * 24 15 14 34 33 H 1.09004 * 113.77346 * 89.65379 * 24 15 14 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 1.2129 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2563 3.9045 -0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0749 1.9407 -1.1393 7 9 1.6556 3.4204 -1.1391 8 9 -0.0757 1.9413 1.1376 9 7 1.8867 -1.1672 0.0057 10 6 1.1591 -2.4326 0.1301 11 6 0.4564 -2.8462 -1.1645 12 8 1.4091 -2.8971 -2.2284 13 6 1.9826 -3.5600 0.7786 14 7 1.4292 -3.0890 2.0630 15 6 1.8313 -3.1596 3.3475 16 8 2.8752 -3.7164 3.6279 17 6 1.0050 -2.5614 4.4130 18 7 -0.1318 -1.9541 4.1683 19 16 -0.7354 -1.4461 5.5164 20 7 0.4965 -2.0090 6.5328 21 6 1.3695 -2.6023 5.7582 22 8 2.5079 -3.1860 6.2136 23 6 0.2584 -2.5097 1.3761 24 1 2.5929 1.3630 0.8900 25 1 2.5930 1.3629 -0.8900 26 1 2.8536 -1.1693 -0.0725 27 1 0.0042 -3.8294 -1.0344 28 1 -0.3189 -2.1187 -1.4056 29 1 1.0327 -3.1529 -3.0816 30 1 1.6538 -4.5608 0.4991 31 1 3.0604 -3.4244 0.6885 32 1 -0.0406 -1.5356 1.7632 33 1 -0.5770 -3.2021 1.2721 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). 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 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 REAL300033805230.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:07:30 Heat of formation + Delta-G solvation = 281.818788 kcal Electronic energy + Delta-G solvation = -34787.939041 eV Core-core repulsion = 28795.446946 eV Total energy + Delta-G solvation = -5992.492096 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 365.053 amu Computer time = 15.75 seconds Orbital eigenvalues (eV) -43.20408 -43.07107 -42.84204 -42.61128 -42.03675 -41.47728 -39.60591 -38.53789 -37.18791 -36.47689 -34.55510 -32.61568 -31.05834 -29.98344 -29.11267 -26.98105 -26.23556 -24.55432 -22.19384 -20.48978 -19.81967 -18.60949 -18.34634 -17.76634 -17.63013 -16.96194 -16.58585 -16.31340 -15.64530 -15.36946 -15.11507 -14.68170 -14.13642 -14.03051 -13.95377 -13.64355 -13.56556 -13.43724 -13.11698 -13.03594 -12.93124 -12.76331 -12.75614 -12.63721 -12.62038 -12.55983 -12.28013 -12.14973 -11.93366 -11.84687 -11.42097 -11.34611 -11.20213 -10.91657 -10.58177 -10.42918 -10.39192 -10.27935 -10.03455 -9.74871 -9.34433 -9.02851 -8.59186 -8.46549 -7.47897 -6.40608 -3.93875 -3.49250 -2.29999 1.45882 1.50376 1.75556 2.60056 2.96398 3.26501 3.36489 3.37708 3.40063 3.49500 3.51334 3.93863 4.50000 4.58128 4.69987 4.83543 5.05073 5.14932 5.21389 5.25097 5.45395 5.64663 5.86973 6.00390 6.20687 6.41789 6.72683 7.08721 7.14551 7.79360 8.44302 8.75170 9.39585 Molecular weight = 365.05amu Principal moments of inertia in cm(-1) A = 0.009622 B = 0.004415 C = 0.003449 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2909.416345 B = 6340.125053 C = 8116.664604 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.437 6.437 2 C 0.468 3.532 3 C 0.370 3.630 4 F -0.037 7.037 5 F -0.152 7.152 6 F -0.161 7.161 7 F -0.296 7.296 8 F -0.136 7.136 9 N -0.677 5.677 10 C 0.138 3.862 11 C 0.078 3.922 12 O -0.568 6.568 13 C 0.123 3.877 14 N -0.646 5.646 15 C 0.632 3.368 16 O -0.497 6.497 17 C -0.056 4.056 18 N -0.492 5.492 19 S 0.401 5.599 20 N -0.598 5.598 21 C 0.385 3.615 22 O -0.660 6.660 23 C 0.125 3.875 24 H 0.183 0.817 25 H 0.183 0.817 26 H 0.413 0.587 27 H 0.068 0.932 28 H 0.065 0.935 29 H 0.384 0.616 30 H 0.103 0.897 31 H 0.091 0.909 32 H 0.107 0.893 33 H 0.096 0.904 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.496 1.985 -21.183 21.281 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 -0.308 6.308 2 C 0.250 3.750 3 C 0.322 3.678 4 F -0.037 7.037 5 F -0.152 7.152 6 F -0.160 7.160 7 F -0.293 7.293 8 F -0.133 7.133 9 N -0.332 5.332 10 C 0.051 3.949 11 C -0.002 4.002 12 O -0.374 6.374 13 C 0.000 4.000 14 N -0.385 5.385 15 C 0.418 3.582 16 O -0.368 6.368 17 C -0.247 4.247 18 N -0.339 5.339 19 S 0.441 5.559 20 N -0.473 5.473 21 C 0.167 3.833 22 O -0.568 6.568 23 C 0.001 3.999 24 H 0.201 0.799 25 H 0.201 0.799 26 H 0.250 0.750 27 H 0.086 0.914 28 H 0.084 0.916 29 H 0.231 0.769 30 H 0.120 0.880 31 H 0.109 0.891 32 H 0.126 0.874 33 H 0.114 0.886 Dipole moment (debyes) X Y Z Total from point charges -1.463 2.527 -19.604 19.820 hybrid contribution 0.806 -0.310 -0.968 1.297 sum -0.656 2.217 -20.572 20.701 Atomic orbital electron populations 1.91015 1.11891 1.83526 1.44409 1.20281 0.90127 0.84541 0.80049 1.31008 0.67088 0.59021 1.10643 1.99968 1.92486 1.29093 1.82157 1.99955 1.71574 1.77658 1.65983 1.99907 1.95731 1.28980 1.91349 1.99925 1.99342 1.96059 1.33952 1.99929 1.57618 1.56919 1.98859 1.45111 1.11118 1.02670 1.74276 1.22232 0.95247 0.83005 0.94394 1.22403 0.91051 1.00862 0.85885 1.86416 1.37690 1.92814 1.20514 1.23280 1.00131 0.96339 0.80267 1.49812 1.24673 1.59408 1.04647 1.16707 0.84297 0.78557 0.78647 1.90836 1.23088 1.42460 1.80402 1.22739 0.95062 1.09742 0.97195 1.72185 1.13277 1.14576 1.33903 1.81594 1.32585 1.52877 0.88888 1.77549 1.10307 1.35145 1.24329 1.20834 0.90805 0.86048 0.85593 1.93944 1.22485 1.58048 1.82295 1.23330 0.89741 1.01607 0.85246 0.79928 0.79937 0.75001 0.91355 0.91634 0.76875 0.87958 0.89107 0.87436 0.88560 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 355. 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 -0.44 -5.61 10.46 5.55 0.06 -5.55 16 2 C 0.47 3.96 6.66 -10.99 -0.07 3.89 16 3 C 0.37 2.15 5.47 36.01 0.20 2.35 16 4 F -0.04 -0.66 16.66 2.25 0.04 -0.63 16 5 F -0.15 -2.20 15.88 2.25 0.04 -2.16 16 6 F -0.16 -2.51 13.71 2.25 0.03 -2.48 16 7 F -0.30 -4.35 15.87 2.25 0.04 -4.31 16 8 F -0.14 -2.26 13.71 2.25 0.03 -2.23 16 9 N -0.68 -4.59 5.10 -49.08 -0.25 -4.84 16 10 C 0.14 1.20 0.83 -134.04 -0.11 1.09 16 11 C 0.08 0.51 6.45 37.16 0.24 0.75 16 12 O -0.57 -3.19 13.54 -35.23 -0.48 -3.67 16 13 C 0.12 1.26 8.17 -2.98 -0.02 1.24 16 14 N -0.65 -10.21 3.61 -179.42 -0.65 -10.86 16 15 C 0.63 14.44 8.04 -12.48 -0.10 14.34 16 16 O -0.50 -13.20 16.45 -13.01 -0.21 -13.41 16 17 C -0.06 -1.43 6.68 -83.92 -0.56 -1.99 16 18 N -0.49 -11.01 9.34 24.03 0.22 -10.79 16 19 S 0.40 8.93 24.20 -107.50 -2.60 6.33 16 20 N -0.60 -17.04 12.18 28.49 0.35 -16.70 16 21 C 0.38 11.79 8.19 -17.49 -0.14 11.65 16 22 O -0.66 -23.57 17.64 -37.38 -0.66 -24.23 16 23 C 0.12 1.59 6.51 -2.98 -0.02 1.57 16 24 H 0.18 0.35 7.65 -51.93 -0.40 -0.05 16 25 H 0.18 0.08 7.65 -51.93 -0.40 -0.31 16 26 H 0.41 1.38 8.77 -40.82 -0.36 1.03 16 27 H 0.07 0.35 8.09 -51.93 -0.42 -0.07 16 28 H 0.07 0.50 7.56 -51.92 -0.39 0.11 16 29 H 0.38 0.75 9.12 45.56 0.42 1.16 16 30 H 0.10 0.87 8.06 -51.93 -0.42 0.45 16 31 H 0.09 0.85 8.13 -51.93 -0.42 0.43 16 32 H 0.11 1.65 5.98 -51.93 -0.31 1.34 16 33 H 0.10 1.09 8.10 -51.93 -0.42 0.67 16 LS Contribution 324.44 15.07 4.89 4.89 Total: -1.00 -48.11 324.44 -2.88 -50.99 By element: Atomic # 1 Polarization: 7.89 SS G_CDS: -3.12 Total: 4.77 kcal Atomic # 6 Polarization: 35.48 SS G_CDS: -0.60 Total: 34.88 kcal Atomic # 7 Polarization: -42.85 SS G_CDS: -0.33 Total: -43.18 kcal Atomic # 8 Polarization: -45.57 SS G_CDS: -1.29 Total: -46.86 kcal Atomic # 9 Polarization: -11.98 SS G_CDS: 0.17 Total: -11.81 kcal Atomic # 16 Polarization: 8.93 SS G_CDS: -2.60 Total: 6.33 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -48.11 -2.88 -50.99 kcal The number of atoms in the molecule is 33 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. REAL300033805230.mol2 34 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 332.807 kcal (2) G-P(sol) polarization free energy of solvation -48.111 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 284.696 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.877 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.988 kcal (6) G-S(sol) free energy of system = (1) + (5) 281.819 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.76 seconds