Wall clock time and date at job start Wed Jan 15 2020 13:12:19 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 1.21280 * 1 3 3 C 1.50700 * 120.00336 * 2 1 4 Xx 1.81004 * 109.46640 * 0.02562 * 3 2 1 5 4 F 4.17169 * 69.38408 * 0.02562 * 2 1 3 6 5 F 1.60998 * 90.00071 * 44.99912 * 4 3 2 7 6 F 1.60995 * 89.99886 * 224.99422 * 4 3 2 8 7 F 1.61001 * 89.99691 * 134.99804 * 4 3 2 9 8 F 1.60994 * 90.00037 * 314.99851 * 4 3 2 10 9 N 1.34782 * 119.99799 * 179.73188 * 2 1 3 11 10 C 1.46499 * 119.99843 * 359.97438 * 10 2 1 12 11 C 1.53007 * 109.46901 * 175.02859 * 11 10 2 13 12 C 1.54327 * 109.88216 * 67.87222 * 12 11 10 14 13 C 1.55159 * 102.93896 * 141.61166 * 13 12 11 15 14 C 1.54908 * 101.58234 * 324.49646 * 14 13 12 16 15 N 1.47016 * 109.88055 * 185.68045 * 12 11 10 17 16 C 1.34776 * 125.65027 * 61.62256 * 16 12 11 18 17 O 1.21595 * 119.99763 * 5.27743 * 17 16 12 19 18 C 1.47515 * 120.00155 * 185.28014 * 17 16 12 20 19 N 1.31172 * 122.57889 * 0.28812 * 19 17 16 21 20 S 1.56191 * 108.93643 * 179.97438 * 20 19 17 22 21 N 1.69339 * 97.40061 * 359.97438 * 21 20 19 23 22 C 1.30922 * 106.29706 * 359.75625 * 22 21 20 24 23 O 1.35793 * 123.73908 * 179.97438 * 23 22 21 25 24 H 1.08995 * 109.46683 * 119.99972 * 3 2 1 26 25 H 1.09001 * 109.47273 * 240.00629 * 3 2 1 27 26 H 0.97004 * 119.99750 * 179.97438 * 10 2 1 28 27 H 1.09006 * 109.47138 * 295.02627 * 11 10 2 29 28 H 1.08997 * 109.47114 * 55.02622 * 11 10 2 30 29 H 1.08995 * 109.87159 * 306.69738 * 12 11 10 31 30 H 1.09003 * 110.71689 * 259.97570 * 13 12 11 32 31 H 1.09000 * 110.72064 * 23.24461 * 13 12 11 33 32 H 1.08997 * 111.00007 * 82.57189 * 14 13 12 34 33 H 1.08998 * 110.99738 * 206.41977 * 14 13 12 35 34 H 1.08999 * 110.36529 * 155.85360 * 15 14 13 36 35 H 1.08998 * 110.36328 * 278.17340 * 15 14 13 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 1.9664 1.3051 0.0000 4 9 -0.2561 3.9045 0.0017 5 9 -0.0747 1.9407 1.1393 6 9 1.6550 3.4209 -1.1377 7 9 1.6559 3.4203 1.1391 8 9 -0.0756 1.9413 -1.1375 9 7 1.8867 -1.1673 0.0055 10 6 1.1541 -2.4359 0.0120 11 6 2.1436 -3.5968 -0.1077 12 6 2.9993 -3.6912 1.1731 13 6 3.1359 -5.2218 1.3876 14 6 1.7526 -5.7278 0.9077 15 7 1.4124 -4.8655 -0.2387 16 6 0.5702 -5.1870 -1.2406 17 8 0.4361 -4.4352 -2.1868 18 6 -0.1889 -6.4507 -1.1892 19 7 -0.0874 -7.2956 -0.1910 20 16 -1.0239 -8.5157 -0.4623 21 7 -1.6382 -7.9924 -1.9511 22 6 -1.0748 -6.8360 -2.1949 23 8 -1.3187 -6.0981 -3.3084 24 1 2.5930 1.3627 0.8900 25 1 2.5930 1.3628 -0.8900 26 1 2.8567 -1.1672 0.0051 27 1 0.5963 -2.5286 0.9439 28 1 0.4620 -2.4601 -0.8297 29 1 2.7861 -3.4480 -0.9755 30 1 3.9770 -3.2347 1.0181 31 1 2.4854 -3.2280 2.0153 32 1 3.9369 -5.6325 0.7731 33 1 3.2939 -5.4561 2.4404 34 1 1.8180 -6.7692 0.5929 35 1 1.0121 -5.6157 1.6996 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 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 REAL300032079225.mol2 36 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 13:12:19 Heat of formation + Delta-G solvation = 288.525612 kcal Electronic energy + Delta-G solvation = -33253.124947 eV Core-core repulsion = 27424.068254 eV Total energy + Delta-G solvation = -5829.056693 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 32.74 seconds Orbital eigenvalues (eV) -43.30397 -43.04935 -42.83003 -42.64848 -42.52091 -40.73273 -39.91142 -38.30007 -36.80343 -35.46490 -32.78068 -31.68943 -31.32903 -29.96088 -29.26445 -25.89485 -25.18757 -22.65465 -21.75169 -21.28479 -19.75092 -18.63345 -18.13793 -17.73878 -17.15882 -16.91021 -16.25944 -15.82426 -15.05249 -14.92156 -14.57933 -14.42612 -13.99842 -13.94102 -13.62531 -13.46047 -13.41186 -13.28851 -13.15993 -13.08146 -13.02334 -12.88925 -12.81685 -12.61099 -12.53473 -12.45089 -12.39654 -12.26234 -12.02371 -11.59638 -11.30519 -11.22957 -11.17358 -11.01273 -10.82500 -10.64575 -10.40179 -10.30128 -10.10968 -9.82584 -9.36633 -9.03241 -8.51429 -8.45973 -7.47989 -6.40806 -4.03327 -3.53072 -2.53383 1.46734 1.49339 1.68416 2.60352 3.08481 3.16139 3.31244 3.35054 3.43208 3.52598 4.20046 4.27584 4.47485 4.62203 4.83373 4.99503 5.15912 5.35994 5.40184 5.43591 5.47542 5.67154 5.71546 5.85927 5.98145 6.05089 6.08235 6.42479 6.52932 6.73919 7.15518 7.70494 8.43932 8.75085 9.39732 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.016474 B = 0.002529 C = 0.002328 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1699.206594 B =11070.767151 C =12025.935069 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.443 6.443 2 C 0.453 3.547 3 C 0.381 3.619 4 F -0.132 7.132 5 F -0.118 7.118 6 F -0.210 7.210 7 F -0.219 7.219 8 F -0.105 7.105 9 N -0.704 5.704 10 C 0.109 3.891 11 C 0.132 3.868 12 C -0.132 4.132 13 C -0.135 4.135 14 C 0.112 3.888 15 N -0.613 5.613 16 C 0.621 3.379 17 O -0.496 6.496 18 C -0.052 4.052 19 N -0.492 5.492 20 S 0.390 5.610 21 N -0.597 5.597 22 C 0.385 3.615 23 O -0.657 6.657 24 H 0.185 0.815 25 H 0.186 0.814 26 H 0.405 0.595 27 H 0.081 0.919 28 H 0.098 0.902 29 H 0.084 0.916 30 H 0.081 0.919 31 H 0.080 0.920 32 H 0.075 0.925 33 H 0.083 0.917 34 H 0.097 0.903 35 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.491 7.981 13.648 24.328 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 -0.312 6.312 2 C 0.233 3.767 3 C 0.334 3.666 4 F -0.132 7.132 5 F -0.116 7.116 6 F -0.209 7.209 7 F -0.218 7.218 8 F -0.103 7.103 9 N -0.360 5.360 10 C -0.013 4.013 11 C 0.027 3.973 12 C -0.170 4.170 13 C -0.173 4.173 14 C -0.011 4.011 15 N -0.351 5.351 16 C 0.406 3.594 17 O -0.367 6.367 18 C -0.243 4.243 19 N -0.339 5.339 20 S 0.430 5.570 21 N -0.472 5.472 22 C 0.167 3.833 23 O -0.564 6.564 24 H 0.202 0.798 25 H 0.203 0.797 26 H 0.240 0.760 27 H 0.100 0.900 28 H 0.117 0.883 29 H 0.102 0.898 30 H 0.100 0.900 31 H 0.099 0.901 32 H 0.094 0.906 33 H 0.102 0.898 34 H 0.115 0.885 35 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges 16.882 6.968 13.528 22.728 hybrid contribution 0.431 1.983 -0.610 2.119 sum 17.313 8.951 12.919 23.383 Atomic orbital electron populations 1.91133 1.11768 1.85437 1.42814 1.20211 0.90307 0.84453 0.81778 1.31587 0.66951 0.57158 1.10944 2.00000 1.99786 1.99673 1.13780 1.99914 1.96587 1.95049 1.20074 1.99920 1.88091 1.97437 1.35431 1.99920 1.89952 1.97418 1.34467 1.99916 1.96856 1.92706 1.20799 1.45508 1.10562 1.03817 1.76082 1.22159 0.95393 0.78804 1.04983 1.21580 0.92497 0.84251 0.99001 1.22812 0.99637 0.97995 0.96555 1.22843 0.97877 0.94540 1.02044 1.22391 0.94364 0.96355 0.87983 1.48288 1.46291 1.15493 1.24999 1.16814 0.77622 0.84405 0.80554 1.90832 1.63646 1.50396 1.31851 1.22737 1.07555 0.98256 0.95790 1.72303 1.23682 1.08932 1.29011 1.81536 1.30364 1.25213 1.19850 1.77568 1.36798 1.20286 1.12580 1.20836 0.84796 0.86633 0.91030 1.93955 1.76618 1.58926 1.26927 0.79751 0.79687 0.76006 0.90049 0.88329 0.89804 0.89994 0.90114 0.90595 0.89820 0.88537 0.91589 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 714. 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 -6.27 12.46 5.56 0.07 -6.20 16 2 C 0.45 3.32 7.15 -10.98 -0.08 3.25 16 3 C 0.38 1.24 5.47 36.01 0.20 1.44 16 4 F -0.13 -2.46 16.66 2.25 0.04 -2.42 16 5 F -0.12 -1.79 13.71 2.25 0.03 -1.76 16 6 F -0.21 -2.78 15.87 2.25 0.04 -2.74 16 7 F -0.22 -2.80 15.87 2.25 0.04 -2.76 16 8 F -0.10 -1.68 13.71 2.25 0.03 -1.65 16 9 N -0.70 -3.63 5.42 -60.29 -0.33 -3.96 16 10 C 0.11 1.16 5.09 -4.04 -0.02 1.14 16 11 C 0.13 1.34 2.91 -66.95 -0.20 1.14 16 12 C -0.13 -0.74 6.13 -24.89 -0.15 -0.90 16 13 C -0.13 -1.00 7.08 -24.58 -0.17 -1.18 16 14 C 0.11 1.40 5.83 -2.53 -0.01 1.38 16 15 N -0.61 -9.56 3.06 -164.24 -0.50 -10.07 16 16 C 0.62 14.02 7.55 -12.48 -0.09 13.92 16 17 O -0.50 -12.96 14.90 -13.01 -0.19 -13.15 16 18 C -0.05 -1.30 6.62 -83.92 -0.56 -1.86 16 19 N -0.49 -10.48 8.19 24.02 0.20 -10.28 16 20 S 0.39 8.27 24.20 -107.50 -2.60 5.67 16 21 N -0.60 -16.79 12.18 28.49 0.35 -16.44 16 22 C 0.38 11.73 8.19 -17.49 -0.14 11.58 16 23 O -0.66 -23.54 17.64 -37.38 -0.66 -24.20 16 24 H 0.19 -0.50 7.65 -51.93 -0.40 -0.89 16 25 H 0.19 -0.36 7.65 -51.93 -0.40 -0.76 16 26 H 0.40 -0.01 8.29 -40.82 -0.34 -0.35 16 27 H 0.08 0.90 8.01 -51.93 -0.42 0.48 16 28 H 0.10 1.57 6.87 -51.93 -0.36 1.21 16 29 H 0.08 0.82 8.14 -51.93 -0.42 0.40 16 30 H 0.08 0.21 8.14 -51.93 -0.42 -0.22 16 31 H 0.08 0.39 7.76 -51.93 -0.40 -0.01 16 32 H 0.08 0.56 8.14 -51.93 -0.42 0.14 16 33 H 0.08 0.47 8.14 -51.93 -0.42 0.05 16 34 H 0.10 1.39 6.39 -51.93 -0.33 1.06 16 35 H 0.07 0.82 8.14 -51.93 -0.42 0.40 16 LS Contribution 329.20 15.07 4.96 4.96 Total: -1.00 -49.05 329.20 -4.53 -53.57 By element: Atomic # 1 Polarization: 6.26 SS G_CDS: -4.75 Total: 1.51 kcal Atomic # 6 Polarization: 31.15 SS G_CDS: -1.23 Total: 29.92 kcal Atomic # 7 Polarization: -40.46 SS G_CDS: -0.29 Total: -40.75 kcal Atomic # 8 Polarization: -42.77 SS G_CDS: -0.78 Total: -43.55 kcal Atomic # 9 Polarization: -11.51 SS G_CDS: 0.17 Total: -11.34 kcal Atomic # 16 Polarization: 8.27 SS G_CDS: -2.60 Total: 5.67 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -49.05 -4.53 -53.57 kcal The number of atoms in the molecule is 35 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. REAL300032079225.mol2 36 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 342.100 kcal (2) G-P(sol) polarization free energy of solvation -49.049 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 293.051 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.525 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.574 kcal (6) G-S(sol) free energy of system = (1) + (5) 288.526 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 32.74 seconds