Wall clock time and date at job start Wed Jan 15 2020 13:56:14 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 7 6 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 8 7 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 9 8 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.47416 * 125.65012 * 180.30958 * 10 2 1 12 11 C 1.54903 * 104.83346 * 155.84042 * 11 10 2 13 12 C 1.55154 * 101.58428 * 37.00829 * 12 11 10 14 13 H 1.08996 * 110.72347 * 82.86174 * 13 12 11 15 14 N 1.46503 * 110.72272 * 205.96124 * 13 12 11 16 15 C 1.34773 * 120.00022 * 273.54497 * 15 13 12 17 16 O 1.21594 * 119.99659 * 359.97438 * 16 15 13 18 17 C 1.47507 * 120.00266 * 179.97438 * 16 15 13 19 18 N 1.31177 * 122.58005 * 0.28880 * 18 16 15 20 19 S 1.56189 * 108.93919 * 179.97438 * 19 18 16 21 20 N 1.69340 * 97.40093 * 0.02562 * 20 19 18 22 21 C 1.30927 * 106.29690 * 359.74886 * 21 20 19 23 22 O 1.35790 * 123.73955 * 179.97438 * 22 21 20 24 23 C 1.47019 * 125.64379 * 0.02562 * 10 2 1 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 1.09010 * 110.36847 * 274.67760 * 11 10 2 28 27 H 1.09001 * 110.36786 * 36.99798 * 11 10 2 29 28 H 1.09005 * 111.01231 * 155.08596 * 12 11 10 30 29 H 1.09002 * 111.00168 * 278.93652 * 12 11 10 31 30 H 0.96998 * 119.99854 * 93.54526 * 15 13 12 32 31 H 1.09002 * 110.15959 * 300.53541 * 24 10 2 33 32 H 1.08997 * 109.60812 * 61.69658 * 24 10 2 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 -0.0757 1.9413 1.1376 6 9 1.6557 3.4205 -1.1390 7 9 1.6549 3.4209 1.1379 8 9 -0.0747 1.9407 -1.1394 9 7 1.8868 -1.1671 0.0057 10 6 3.3538 -1.3121 0.0129 11 6 3.6112 -2.7094 0.6300 12 6 2.4340 -3.5314 0.0419 13 1 2.6711 -3.8799 -0.9633 14 7 2.1026 -4.6601 0.9151 15 6 2.7596 -5.8295 0.7834 16 8 3.6270 -5.9478 -0.0605 17 6 2.4264 -6.9658 1.6630 18 7 1.4967 -6.8959 2.5858 19 16 1.4101 -8.2700 3.3232 20 7 2.6248 -9.0633 2.4498 21 6 3.0720 -8.1987 1.5742 22 8 4.0611 -8.4696 0.6841 23 6 1.2806 -2.5065 0.0117 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 3.7443 -1.2687 -1.0040 27 1 3.8087 -0.5360 0.6283 28 1 4.5701 -3.1109 0.3021 29 1 3.5565 -2.6721 1.7180 30 1 1.4104 -4.5658 1.5880 31 1 0.6517 -2.6303 0.8933 32 1 0.6866 -2.6432 -0.8920 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). 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 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 REAL300032275550.mol2 33 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 13:56:14 Heat of formation + Delta-G solvation = 284.778049 kcal Electronic energy + Delta-G solvation = -30640.441407 eV Core-core repulsion = 24966.759827 eV Total energy + Delta-G solvation = -5673.681580 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 29.94 seconds Orbital eigenvalues (eV) -43.32341 -43.15155 -42.85968 -42.76366 -42.52681 -41.17082 -39.67662 -38.42288 -37.28946 -34.51431 -32.72138 -31.78713 -30.65207 -30.02143 -28.62982 -25.54041 -24.13375 -21.94610 -20.66091 -20.31711 -19.07366 -18.47124 -17.87063 -17.45376 -16.88082 -16.50665 -16.11408 -15.12296 -14.87060 -14.57995 -14.22233 -13.97594 -13.89177 -13.81298 -13.60427 -13.52698 -13.34600 -13.23811 -13.10390 -13.03719 -12.91061 -12.85180 -12.69681 -12.64028 -12.50915 -12.34845 -12.29931 -11.99901 -11.50540 -11.47256 -11.40940 -10.86338 -10.71084 -10.51263 -10.45841 -10.09796 -9.72495 -9.51077 -9.09949 -8.98342 -8.54429 -7.53570 -6.46752 -4.10229 -3.56639 -2.68243 1.20381 1.36328 1.43019 2.58371 2.71742 3.01443 3.12248 3.21263 3.36736 3.40566 3.78494 3.99391 4.38091 4.51080 4.55902 4.64773 4.71213 5.03557 5.15341 5.25991 5.49016 5.61746 5.80364 6.00990 6.18652 6.53662 6.62804 6.74861 7.70113 8.40164 8.70228 9.33925 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.025683 B = 0.002265 C = 0.002171 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1089.941803 B =12359.228026 C =12894.947602 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.452 6.452 2 C 0.479 3.521 3 C 0.392 3.608 4 F -0.142 7.142 5 F -0.124 7.124 6 F -0.211 7.211 7 F -0.213 7.213 8 F -0.123 7.123 9 N -0.601 5.601 10 C 0.075 3.925 11 C -0.146 4.146 12 C 0.141 3.859 13 H 0.112 0.888 14 N -0.724 5.724 15 C 0.612 3.388 16 O -0.499 6.499 17 C -0.058 4.058 18 N -0.499 5.499 19 S 0.402 5.598 20 N -0.598 5.598 21 C 0.384 3.616 22 O -0.658 6.658 23 C 0.107 3.893 24 H 0.189 0.811 25 H 0.190 0.810 26 H 0.095 0.905 27 H 0.086 0.914 28 H 0.104 0.896 29 H 0.089 0.911 30 H 0.407 0.593 31 H 0.089 0.911 32 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.051 18.474 -0.903 18.496 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 -0.324 6.324 2 C 0.263 3.737 3 C 0.346 3.654 4 F -0.142 7.142 5 F -0.122 7.122 6 F -0.209 7.209 7 F -0.211 7.211 8 F -0.121 7.121 9 N -0.337 5.337 10 C -0.046 4.046 11 C -0.185 4.185 12 C 0.035 3.965 13 H 0.130 0.870 14 N -0.381 5.381 15 C 0.394 3.606 16 O -0.370 6.370 17 C -0.249 4.249 18 N -0.347 5.347 19 S 0.441 5.559 20 N -0.473 5.473 21 C 0.167 3.833 22 O -0.566 6.566 23 C -0.014 4.014 24 H 0.206 0.794 25 H 0.207 0.793 26 H 0.114 0.886 27 H 0.104 0.896 28 H 0.123 0.877 29 H 0.107 0.893 30 H 0.243 0.757 31 H 0.107 0.893 32 H 0.110 0.890 Dipole moment (debyes) X Y Z Total from point charges -0.696 17.590 -0.462 17.610 hybrid contribution -0.012 1.438 -0.747 1.620 sum -0.708 19.029 -1.208 19.080 Atomic orbital electron populations 1.91060 1.11850 1.84401 1.45047 1.19726 0.89370 0.83543 0.81095 1.31244 0.64923 0.57855 1.11397 1.99999 1.66398 1.47787 1.99977 1.99920 1.75181 1.41240 1.95859 1.99923 1.47265 1.79345 1.94353 1.99923 1.47291 1.79582 1.94313 1.99920 1.74891 1.41357 1.95971 1.48308 1.08762 1.04100 1.72576 1.22919 0.78250 1.00415 1.03045 1.23317 1.01143 0.92005 1.02032 1.21767 0.92281 0.85675 0.96803 0.87006 1.45801 1.42240 1.11177 1.38845 1.17020 0.80855 0.80340 0.82370 1.90817 1.30466 1.81861 1.33828 1.22792 1.01279 0.99584 1.01286 1.72067 1.20990 1.29740 1.11868 1.81534 1.37866 0.96002 1.40469 1.77560 1.20608 1.27580 1.21578 1.20851 0.89515 0.84835 0.88130 1.93947 1.33673 1.86496 1.42444 1.22379 0.96111 0.78252 1.04686 0.79363 0.79265 0.88641 0.89573 0.87739 0.89278 0.75716 0.89290 0.88989 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 786. 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 -0.45 -5.17 12.79 5.55 0.07 -5.10 16 2 C 0.48 2.83 7.17 -10.98 -0.08 2.75 16 3 C 0.39 1.07 4.48 36.01 0.16 1.23 16 4 F -0.14 -2.48 16.66 2.25 0.04 -2.44 16 5 F -0.12 -1.74 13.70 2.25 0.03 -1.71 16 6 F -0.21 -2.54 15.88 2.25 0.04 -2.51 16 7 F -0.21 -2.60 15.87 2.25 0.04 -2.56 16 8 F -0.12 -1.72 13.72 2.25 0.03 -1.69 16 9 N -0.60 -2.66 3.33 -170.53 -0.57 -3.22 16 10 C 0.08 0.13 6.69 -2.54 -0.02 0.11 16 11 C -0.15 -0.91 6.76 -24.59 -0.17 -1.07 16 12 C 0.14 1.30 3.24 -66.10 -0.21 1.08 16 13 H 0.11 1.14 7.69 -51.93 -0.40 0.75 16 14 N -0.72 -9.98 5.20 -53.08 -0.28 -10.26 16 15 C 0.61 12.69 7.80 -12.48 -0.10 12.60 16 16 O -0.50 -12.03 15.45 -13.00 -0.20 -12.23 16 17 C -0.06 -1.39 6.69 -83.92 -0.56 -1.95 16 18 N -0.50 -10.44 10.83 24.03 0.26 -10.18 16 19 S 0.40 8.35 24.20 -107.50 -2.60 5.75 16 20 N -0.60 -16.34 12.18 28.50 0.35 -15.99 16 21 C 0.38 11.31 8.19 -17.49 -0.14 11.16 16 22 O -0.66 -22.70 17.64 -37.37 -0.66 -23.36 16 23 C 0.11 0.74 6.61 -3.07 -0.02 0.72 16 24 H 0.19 -0.45 7.34 -51.92 -0.38 -0.83 16 25 H 0.19 -0.49 7.65 -51.93 -0.40 -0.89 16 26 H 0.10 -0.01 8.14 -51.92 -0.42 -0.43 16 27 H 0.09 -0.18 7.47 -51.93 -0.39 -0.57 16 28 H 0.10 0.77 8.14 -51.93 -0.42 0.34 16 29 H 0.09 0.59 8.14 -51.93 -0.42 0.16 16 30 H 0.41 5.11 7.80 -40.82 -0.32 4.79 16 31 H 0.09 0.67 7.69 -51.93 -0.40 0.27 16 32 H 0.09 0.65 8.14 -51.93 -0.42 0.23 16 LS Contribution 313.28 15.07 4.72 4.72 Total: -1.00 -46.50 313.28 -3.85 -50.34 By element: Atomic # 1 Polarization: 7.79 SS G_CDS: -3.97 Total: 3.81 kcal Atomic # 6 Polarization: 27.77 SS G_CDS: -1.14 Total: 26.63 kcal Atomic # 7 Polarization: -39.42 SS G_CDS: -0.24 Total: -39.66 kcal Atomic # 8 Polarization: -39.90 SS G_CDS: -0.79 Total: -40.69 kcal Atomic # 9 Polarization: -11.09 SS G_CDS: 0.17 Total: -10.92 kcal Atomic # 16 Polarization: 8.35 SS G_CDS: -2.60 Total: 5.75 kcal Total LS contribution 4.72 Total: 4.72 kcal Total: -46.50 -3.85 -50.34 kcal The number of atoms in the molecule is 32 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. REAL300032275550.mol2 33 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 335.121 kcal (2) G-P(sol) polarization free energy of solvation -46.496 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 288.625 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.847 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.343 kcal (6) G-S(sol) free energy of system = (1) + (5) 284.778 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.94 seconds