Wall clock time and date at job start Wed Jan 15 2020 13:21:50 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 1.22343 * 1 3 3 O 1.22338 * 120.00265 * 2 1 4 4 C 1.47183 * 119.99962 * 179.73023 * 2 1 3 5 5 C 1.40279 * 120.87927 * 180.27994 * 4 2 1 6 6 N 1.31911 * 118.99269 * 179.97438 * 5 4 2 7 7 C 1.32712 * 120.90848 * 0.02562 * 6 5 4 8 8 N 1.37835 * 119.02026 * 179.97438 * 7 6 5 9 9 C 1.46498 * 119.99787 * 179.97438 * 8 7 6 10 10 C 1.50697 * 109.47053 * 179.97438 * 9 8 7 11 11 C 1.38214 * 120.00312 * 270.27503 * 10 9 8 12 12 C 1.38263 * 120.00075 * 179.97438 * 11 10 9 13 13 C 1.38218 * 119.99585 * 359.97438 * 12 11 10 14 14 C 1.38247 * 120.00383 * 359.97438 * 13 12 11 15 Xx 1.81003 * 120.00054 * 179.97438 * 14 13 12 16 15 F 9.10170 * 133.80775 * 140.97670 * 6 1 2 17 16 F 1.60999 * 89.99872 * 314.99783 * 15 14 13 18 17 F 1.60999 * 90.00128 * 134.99783 * 15 14 13 19 18 F 1.60996 * 89.99822 * 44.99978 * 15 14 13 20 19 F 1.61006 * 89.99926 * 224.99704 * 15 14 13 21 20 C 1.38218 * 119.99893 * 359.81622 * 14 13 12 22 21 N 1.32711 * 121.95585 * 359.97438 * 7 6 5 23 22 C 1.31907 * 120.91034 * 359.76789 * 22 7 6 24 23 H 1.08001 * 120.50912 * 359.95260 * 5 4 2 25 24 H 0.96999 * 120.00215 * 359.97438 * 8 7 6 26 25 H 1.08998 * 109.47320 * 300.00460 * 9 8 7 27 26 H 1.09002 * 109.46958 * 60.00250 * 9 8 7 28 27 H 1.07994 * 119.99839 * 359.97438 * 11 10 9 29 28 H 1.07989 * 119.99713 * 179.97438 * 12 11 10 30 29 H 1.08005 * 119.99111 * 179.97438 * 13 12 11 31 30 H 1.08002 * 119.99671 * 180.02562 * 21 14 13 32 31 H 1.08006 * 120.49904 * 180.02562 * 23 22 7 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 1.2234 0.0000 0.0000 3 8 1.8352 1.0594 0.0000 4 6 1.9593 -1.2746 0.0060 5 6 3.3619 -1.2961 0.0120 6 7 3.9835 -2.4596 0.0178 7 6 3.3005 -3.5974 0.0175 8 7 3.9897 -4.7911 0.0231 9 6 3.2572 -6.0598 0.0234 10 6 4.2364 -7.2052 0.0294 11 6 4.6941 -7.7295 -1.1647 12 6 5.5929 -8.7801 -1.1592 13 6 6.0342 -9.3056 0.0406 14 6 5.5773 -8.7804 1.2351 15 9 6.6635 -10.0816 4.2086 16 9 5.9333 -10.9580 2.2350 17 9 6.3762 -7.9803 3.3775 18 9 7.6644 -9.4790 2.2470 19 9 4.6450 -9.4591 3.3655 20 6 4.6821 -7.7274 1.2295 21 7 1.9736 -3.6201 0.0119 22 6 1.2767 -2.5001 0.0110 23 1 3.9245 -0.3742 0.0115 24 1 4.9596 -4.7911 0.0268 25 1 2.6270 -6.1153 0.9111 26 1 2.6340 -6.1198 -0.8688 27 1 4.3495 -7.3186 -2.1021 28 1 5.9501 -9.1899 -2.0922 29 1 6.7361 -10.1265 0.0449 30 1 4.3254 -7.3169 2.1627 31 1 0.1970 -2.5263 0.0069 RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300011087075.mol2 32 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 13:21:50 Heat of formation + Delta-G solvation = 329.071722 kcal Electronic energy + Delta-G solvation = -27892.972876 eV Core-core repulsion = 22570.790827 eV Total energy + Delta-G solvation = -5322.182049 eV No. of doubly occupied orbitals = 60 Molecular weight (most abundant/longest-lived isotopes) = 322.071 amu Computer time = 24.66 seconds Orbital eigenvalues (eV) -43.26927 -43.12225 -43.01906 -42.90294 -42.68696 -40.96260 -40.25481 -37.15753 -36.08586 -33.26952 -32.86755 -32.25674 -32.11991 -29.82134 -26.81214 -23.93689 -23.70866 -23.20360 -22.00417 -18.81561 -18.23058 -17.81424 -17.03163 -16.86611 -15.68788 -15.13610 -15.02227 -14.95317 -14.59534 -14.36694 -14.06689 -13.95553 -13.67204 -13.63323 -13.55648 -13.34783 -13.19891 -13.05231 -13.02234 -12.96334 -12.78459 -12.75617 -12.64381 -12.61639 -12.54204 -12.43920 -12.35617 -11.42645 -11.26508 -10.87117 -10.44819 -10.31862 -10.26330 -10.19249 -10.04339 -8.61912 -7.83911 -7.72206 -7.69025 -7.46953 -4.17756 -3.67539 -2.66556 -0.34922 -0.23655 1.62326 1.73871 2.10982 2.95649 3.12983 3.32358 3.67522 3.76085 3.84529 4.17712 4.31775 4.56056 4.69150 4.70149 4.90067 4.97903 5.05694 5.22038 5.31376 5.36880 5.51615 5.90592 5.96572 6.12734 6.52680 6.81716 7.12501 7.29441 7.72734 8.69113 10.30426 10.70553 Molecular weight = 322.07amu Principal moments of inertia in cm(-1) A = 0.023193 B = 0.002694 C = 0.002591 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1206.962812 B =10392.448978 C =10806.025700 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 0.534 3.466 3 O -0.685 6.685 4 C -0.282 4.282 5 C 0.214 3.786 6 N -0.578 5.578 7 C 0.541 3.459 8 N -0.709 5.709 9 C 0.183 3.817 10 C -0.048 4.048 11 C -0.079 4.079 12 C -0.063 4.063 13 C -0.103 4.103 14 C 0.363 3.637 15 F -0.128 7.128 16 F -0.178 7.178 17 F -0.156 7.156 18 F -0.172 7.172 19 F -0.162 7.162 20 C -0.093 4.093 21 N -0.579 5.579 22 C 0.212 3.788 23 H 0.174 0.826 24 H 0.412 0.588 25 H 0.088 0.912 26 H 0.097 0.903 27 H 0.170 0.830 28 H 0.180 0.820 29 H 0.181 0.819 30 H 0.180 0.820 31 H 0.174 0.826 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.651 -24.600 -6.368 27.553 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 0.368 3.632 3 O -0.601 6.601 4 C -0.291 4.291 5 C 0.048 3.952 6 N -0.300 5.300 7 C 0.185 3.815 8 N -0.350 5.350 9 C 0.059 3.941 10 C -0.049 4.049 11 C -0.097 4.097 12 C -0.081 4.081 13 C -0.121 4.121 14 C 0.356 3.644 15 F -0.128 7.128 16 F -0.176 7.176 17 F -0.154 7.154 18 F -0.170 7.170 19 F -0.161 7.161 20 C -0.111 4.111 21 N -0.302 5.302 22 C 0.046 3.954 23 H 0.191 0.809 24 H 0.249 0.751 25 H 0.106 0.894 26 H 0.115 0.885 27 H 0.187 0.813 28 H 0.197 0.803 29 H 0.198 0.802 30 H 0.198 0.802 31 H 0.191 0.809 Dipole moment (debyes) X Y Z Total from point charges 10.783 -25.209 -6.384 28.152 hybrid contribution 0.625 -0.128 1.397 1.536 sum 11.408 -25.336 -4.987 28.230 Atomic orbital electron populations 1.90744 1.17083 1.90175 1.62107 1.16267 0.85870 0.84130 0.76936 1.90745 1.73918 1.33356 1.62046 1.24276 0.96818 1.02129 1.05900 1.23291 0.92107 0.94074 0.85776 1.67780 1.41259 0.98029 1.22906 1.19157 0.85991 0.85899 0.90463 1.43503 1.08163 1.00559 1.82795 1.20130 0.90636 0.78026 1.05299 1.20173 0.98459 0.98125 0.88098 1.21870 0.94169 0.94204 0.99501 1.21469 0.96486 0.95641 0.94464 1.21890 1.02057 1.03070 0.85064 1.26741 0.97031 0.92006 0.48579 1.99997 1.63631 1.51319 1.97888 1.99923 1.91929 1.49408 1.76332 1.99922 1.86559 1.34892 1.94061 1.99923 1.55902 1.84556 1.76585 1.99921 1.44700 1.76934 1.94496 1.21748 0.94848 0.92813 1.01696 1.67795 1.06170 1.32955 1.23301 1.23276 1.00474 0.85776 0.85850 0.80942 0.75111 0.89373 0.88535 0.81285 0.80329 0.80206 0.80247 0.80949 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 656. 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 -0.69 -23.08 17.33 -20.58 -0.36 -23.44 16 2 C 0.53 16.68 8.01 34.36 0.28 16.95 16 3 O -0.68 -23.16 17.33 -20.57 -0.36 -23.51 16 4 C -0.28 -6.95 5.90 -104.73 -0.62 -7.56 16 5 C 0.21 4.61 10.88 -16.75 -0.18 4.43 16 6 N -0.58 -10.83 10.43 -13.63 -0.14 -10.97 16 7 C 0.54 8.94 8.41 -323.07 -2.72 6.23 16 8 N -0.71 -7.57 5.67 -63.55 -0.36 -7.93 16 9 C 0.18 1.27 5.74 -5.20 -0.03 1.24 16 10 C -0.05 -0.20 5.25 -104.63 -0.55 -0.74 16 11 C -0.08 -0.10 9.70 -39.58 -0.38 -0.49 16 12 C -0.06 -0.03 10.05 -39.58 -0.40 -0.42 16 13 C -0.10 -0.38 8.62 -39.59 -0.34 -0.72 16 14 C 0.36 2.71 4.82 -39.59 -0.19 2.52 16 15 F -0.13 -2.32 16.69 2.25 0.04 -2.28 16 16 F -0.18 -2.46 15.32 2.25 0.03 -2.43 16 17 F -0.16 -2.35 15.31 2.25 0.03 -2.31 16 18 F -0.17 -2.41 15.33 2.25 0.03 -2.37 16 19 F -0.16 -2.38 15.31 2.25 0.03 -2.35 16 20 C -0.09 -0.56 8.28 -39.58 -0.33 -0.89 16 21 N -0.58 -10.34 9.54 -13.63 -0.13 -10.47 16 22 C 0.21 4.47 10.88 -16.75 -0.18 4.29 16 23 H 0.17 3.63 7.73 -52.49 -0.41 3.22 16 24 H 0.41 3.75 8.57 -40.82 -0.35 3.40 16 25 H 0.09 0.69 8.09 -51.93 -0.42 0.27 16 26 H 0.10 0.61 8.09 -51.93 -0.42 0.19 16 27 H 0.17 -0.10 8.06 -52.49 -0.42 -0.53 16 28 H 0.18 -0.53 8.06 -52.49 -0.42 -0.96 16 29 H 0.18 0.54 7.40 -52.48 -0.39 0.15 16 30 H 0.18 1.24 7.40 -52.49 -0.39 0.85 16 31 H 0.17 3.52 7.73 -52.48 -0.41 3.11 16 LS Contribution 305.90 15.07 4.61 4.61 Total: -1.00 -43.07 305.90 -5.83 -48.90 By element: Atomic # 1 Polarization: 13.34 SS G_CDS: -3.62 Total: 9.72 kcal Atomic # 6 Polarization: 30.47 SS G_CDS: -5.64 Total: 24.83 kcal Atomic # 7 Polarization: -28.73 SS G_CDS: -0.63 Total: -29.36 kcal Atomic # 8 Polarization: -46.24 SS G_CDS: -0.71 Total: -46.95 kcal Atomic # 9 Polarization: -11.92 SS G_CDS: 0.18 Total: -11.74 kcal Total LS contribution 4.61 Total: 4.61 kcal Total: -43.07 -5.83 -48.90 kcal The number of atoms in the molecule is 31 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. REAL300011087075.mol2 32 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 377.967 kcal (2) G-P(sol) polarization free energy of solvation -43.067 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 334.900 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.828 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.895 kcal (6) G-S(sol) free energy of system = (1) + (5) 329.072 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.66 seconds