Wall clock time and date at job start Thu Jan 16 2020 19:50:53 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 1.21279 * 1 3 3 C 1.50704 * 120.00217 * 2 1 4 Xx 1.80997 * 109.46901 * 0.02562 * 3 2 1 5 4 F 4.17169 * 69.38545 * 0.02562 * 2 1 3 6 5 F 1.60994 * 90.00162 * 315.00035 * 4 3 2 7 6 F 1.61001 * 90.00068 * 134.99976 * 4 3 2 8 7 F 1.61003 * 90.00173 * 44.99851 * 4 3 2 9 8 F 1.61003 * 89.99827 * 224.99851 * 4 3 2 10 9 N 1.34778 * 119.99693 * 179.72532 * 2 1 3 11 10 C 1.46497 * 120.00098 * 0.02562 * 10 2 1 12 11 C 1.52997 * 109.47363 * 175.02462 * 11 10 2 13 12 H 1.09009 * 109.87293 * 306.69668 * 12 11 10 14 13 C 1.54331 * 109.88213 * 67.70952 * 12 11 10 15 14 C 1.55154 * 102.93975 * 141.61571 * 14 12 11 16 15 C 1.54909 * 101.58209 * 324.49658 * 15 14 12 17 16 N 1.47021 * 109.88575 * 185.67913 * 12 11 10 18 17 C 1.34770 * 125.82110 * 61.52606 * 17 12 11 19 18 O 1.21600 * 120.00003 * 5.44185 * 18 17 12 20 19 C 1.47514 * 120.00200 * 185.43594 * 18 17 12 21 20 N 1.31180 * 122.57663 * 0.29653 * 20 18 17 22 21 S 1.56187 * 108.93557 * 179.97438 * 21 20 18 23 22 N 1.69344 * 97.39935 * 359.97438 * 22 21 20 24 23 C 1.30920 * 106.29859 * 359.75225 * 23 22 21 25 24 O 1.35791 * 123.74009 * 179.97438 * 24 23 22 26 25 H 1.08993 * 109.46878 * 120.00229 * 3 2 1 27 26 H 1.09002 * 109.46842 * 240.00222 * 3 2 1 28 27 H 0.96997 * 119.99915 * 179.97438 * 10 2 1 29 28 H 1.09004 * 109.47032 * 295.02179 * 11 10 2 30 29 H 1.08995 * 109.47306 * 55.02225 * 11 10 2 31 30 H 1.09001 * 110.72062 * 259.97608 * 14 12 11 32 31 H 1.08996 * 110.71856 * 23.24642 * 14 12 11 33 32 H 1.09003 * 111.00814 * 82.57132 * 15 14 12 34 33 H 1.09003 * 111.00332 * 206.42590 * 15 14 12 35 34 H 1.09003 * 110.36799 * 155.85623 * 16 15 14 36 35 H 1.09002 * 110.36761 * 278.17305 * 16 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 9 -0.2560 3.9046 0.0017 5 9 -0.0756 1.9413 -1.1375 6 9 1.6559 3.4204 1.1390 7 9 -0.0747 1.9408 1.1394 8 9 1.6551 3.4209 -1.1378 9 7 1.8866 -1.1672 0.0056 10 6 1.1541 -2.4359 0.0111 11 6 2.1436 -3.5967 -0.1083 12 1 2.7868 -3.4476 -0.9756 13 6 3.0012 -3.6891 1.1714 14 6 3.1384 -5.2193 1.3880 15 6 1.7546 -5.7263 0.9108 16 7 1.4125 -4.8654 -0.2402 17 6 0.5690 -5.1894 -1.2401 18 8 0.4340 -4.4404 -2.1884 19 6 -0.1904 -6.4529 -1.1843 20 7 -0.0880 -7.2949 -0.1836 21 16 -1.0251 -8.5156 -0.4504 22 7 -1.6409 -7.9963 -1.9400 23 6 -1.0776 -6.8407 -2.1877 24 8 -1.3226 -6.1059 -3.3031 25 1 2.5930 1.3628 0.8899 26 1 2.5930 1.3628 -0.8900 27 1 2.8566 -1.1673 0.0052 28 1 0.5956 -2.5289 0.9426 29 1 0.4626 -2.4599 -0.8311 30 1 3.9785 -3.2327 1.0145 31 1 2.4883 -3.2247 2.0137 32 1 3.9386 -5.6309 0.7729 33 1 3.2979 -5.4521 2.4409 34 1 1.8197 -6.7682 0.5974 35 1 1.0151 -5.6133 1.7036 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 REAL300033581641.mol2 36 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 19:50:53 Heat of formation + Delta-G solvation = 288.929103 kcal Electronic energy + Delta-G solvation = -33250.074013 eV Core-core repulsion = 27421.034817 eV Total energy + Delta-G solvation = -5829.039196 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 30.55 seconds Orbital eigenvalues (eV) -43.53746 -43.42663 -42.71857 -42.59001 -42.14463 -40.73090 -39.90145 -38.29427 -36.79869 -35.47947 -32.77405 -31.62190 -31.32048 -29.94728 -29.20375 -25.88797 -25.17281 -22.64971 -21.74301 -21.27865 -19.73067 -18.61036 -18.10167 -17.72769 -17.15706 -16.84137 -16.24503 -15.81737 -15.02663 -14.88215 -14.53986 -14.42017 -14.28771 -13.92835 -13.81136 -13.74091 -13.41782 -13.36509 -13.17996 -13.07968 -13.00774 -12.95075 -12.83658 -12.62000 -12.48957 -12.29509 -12.02812 -11.97682 -11.91219 -11.59087 -11.36791 -11.27042 -11.16533 -11.00639 -10.91890 -10.69855 -10.39833 -10.29658 -9.96489 -9.82366 -9.36294 -9.02887 -8.51069 -8.45612 -7.47616 -6.40455 -3.95514 -3.72528 -2.31799 1.47229 1.49681 1.77121 2.60898 3.10729 3.32692 3.36863 3.43755 3.46470 3.53927 4.20305 4.28032 4.48068 4.62701 4.83893 4.99827 5.16393 5.35794 5.40481 5.43589 5.47227 5.67616 5.71584 5.86053 5.98576 6.05415 6.08645 6.42019 6.52968 6.74183 7.13034 7.70908 8.44284 8.75784 9.40117 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.016469 B = 0.002528 C = 0.002327 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1699.717932 B =11074.442261 C =12028.090148 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.448 6.448 2 C 0.462 3.538 3 C 0.360 3.640 4 F -0.001 7.001 5 F -0.181 7.181 6 F -0.299 7.299 7 F -0.074 7.074 8 F -0.206 7.206 9 N -0.700 5.700 10 C 0.107 3.893 11 C 0.132 3.868 12 H 0.084 0.916 13 C -0.132 4.132 14 C -0.135 4.135 15 C 0.112 3.888 16 N -0.613 5.613 17 C 0.621 3.379 18 O -0.496 6.496 19 C -0.051 4.051 20 N -0.492 5.492 21 S 0.390 5.610 22 N -0.597 5.597 23 C 0.385 3.615 24 O -0.657 6.657 25 H 0.183 0.817 26 H 0.176 0.824 27 H 0.406 0.594 28 H 0.082 0.918 29 H 0.099 0.901 30 H 0.082 0.918 31 H 0.080 0.920 32 H 0.075 0.925 33 H 0.083 0.917 34 H 0.096 0.904 35 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.512 8.690 13.874 23.972 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 -0.319 6.319 2 C 0.243 3.757 3 C 0.311 3.689 4 F -0.001 7.001 5 F -0.177 7.177 6 F -0.296 7.296 7 F -0.073 7.073 8 F -0.204 7.204 9 N -0.355 5.355 10 C -0.015 4.015 11 C 0.027 3.973 12 H 0.102 0.898 13 C -0.170 4.170 14 C -0.173 4.173 15 C -0.011 4.011 16 N -0.351 5.351 17 C 0.406 3.594 18 O -0.367 6.367 19 C -0.243 4.243 20 N -0.339 5.339 21 S 0.430 5.570 22 N -0.472 5.472 23 C 0.167 3.833 24 O -0.564 6.564 25 H 0.200 0.800 26 H 0.193 0.807 27 H 0.241 0.759 28 H 0.100 0.900 29 H 0.117 0.883 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 15.920 7.690 13.747 22.396 hybrid contribution 0.448 1.918 -0.638 2.070 sum 16.368 9.608 13.109 23.067 Atomic orbital electron populations 1.91087 1.12298 1.84737 1.43767 1.20279 0.90101 0.84663 0.80665 1.30950 0.69423 0.58342 1.10177 1.99968 1.24502 1.87436 1.88177 1.99918 1.95895 1.99530 1.22406 1.99926 1.59398 1.72477 1.97844 1.99947 1.81731 1.73436 1.52210 1.99916 1.46012 1.87934 1.86569 1.45527 1.10675 1.03964 1.75293 1.22178 0.95443 0.78911 1.05005 1.21572 0.92481 0.84237 0.99038 0.89818 1.22814 0.99632 0.98011 0.96550 1.22841 0.97863 0.94535 1.02051 1.22451 0.94351 0.96386 0.87906 1.48360 1.46265 1.15508 1.24993 1.16810 0.77609 0.84386 0.80577 1.90836 1.63662 1.50550 1.31672 1.22738 1.07526 0.98299 0.95757 1.72305 1.23706 1.08969 1.28949 1.81533 1.30296 1.25224 1.19923 1.77569 1.36779 1.20384 1.12501 1.20834 0.84802 0.86612 0.91048 1.93956 1.76613 1.59119 1.26727 0.79980 0.80660 0.75861 0.89987 0.88305 0.89972 0.90105 0.90587 0.89801 0.88542 0.91552 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 666. 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 -6.50 12.46 5.56 0.07 -6.43 16 2 C 0.46 3.67 7.15 -10.98 -0.08 3.59 16 3 C 0.36 1.49 5.47 36.01 0.20 1.69 16 4 F 0.00 -0.02 16.66 2.25 0.04 0.02 16 5 F -0.18 -2.96 13.71 2.25 0.03 -2.93 16 6 F -0.30 -3.99 15.87 2.25 0.04 -3.96 16 7 F -0.07 -1.08 13.71 2.25 0.03 -1.05 16 8 F -0.21 -2.76 15.88 2.25 0.04 -2.72 16 9 N -0.70 -3.97 5.42 -60.30 -0.33 -4.29 16 10 C 0.11 1.17 5.09 -4.04 -0.02 1.15 16 11 C 0.13 1.37 2.91 -66.95 -0.20 1.18 16 12 H 0.08 0.84 8.14 -51.92 -0.42 0.42 16 13 C -0.13 -0.77 6.12 -24.89 -0.15 -0.93 16 14 C -0.13 -1.02 7.08 -24.58 -0.17 -1.20 16 15 C 0.11 1.41 5.84 -2.35 -0.01 1.40 16 16 N -0.61 -9.68 3.07 -163.98 -0.50 -10.18 16 17 C 0.62 14.13 7.56 -12.48 -0.09 14.03 16 18 O -0.50 -13.07 14.92 -13.01 -0.19 -13.26 16 19 C -0.05 -1.30 6.62 -83.92 -0.56 -1.86 16 20 N -0.49 -10.52 8.19 24.02 0.20 -10.32 16 21 S 0.39 8.29 24.20 -107.50 -2.60 5.69 16 22 N -0.60 -16.83 12.18 28.50 0.35 -16.48 16 23 C 0.38 11.76 8.19 -17.49 -0.14 11.62 16 24 O -0.66 -23.61 17.64 -37.38 -0.66 -24.27 16 25 H 0.18 -0.27 7.65 -51.93 -0.40 -0.67 16 26 H 0.18 -0.10 7.65 -51.93 -0.40 -0.50 16 27 H 0.41 0.22 8.28 -40.82 -0.34 -0.11 16 28 H 0.08 0.92 8.01 -51.93 -0.42 0.51 16 29 H 0.10 1.61 6.88 -51.93 -0.36 1.25 16 30 H 0.08 0.23 8.14 -51.93 -0.42 -0.20 16 31 H 0.08 0.41 7.76 -51.93 -0.40 0.01 16 32 H 0.08 0.57 8.14 -51.93 -0.42 0.15 16 33 H 0.08 0.48 8.14 -51.93 -0.42 0.06 16 34 H 0.10 1.40 6.40 -51.93 -0.33 1.07 16 35 H 0.07 0.83 8.14 -51.93 -0.42 0.41 16 LS Contribution 329.26 15.07 4.96 4.96 Total: -1.00 -47.64 329.26 -4.53 -52.17 By element: Atomic # 1 Polarization: 7.14 SS G_CDS: -4.75 Total: 2.39 kcal Atomic # 6 Polarization: 31.91 SS G_CDS: -1.23 Total: 30.68 kcal Atomic # 7 Polarization: -41.00 SS G_CDS: -0.29 Total: -41.28 kcal Atomic # 8 Polarization: -43.17 SS G_CDS: -0.78 Total: -43.96 kcal Atomic # 9 Polarization: -10.82 SS G_CDS: 0.17 Total: -10.65 kcal Atomic # 16 Polarization: 8.29 SS G_CDS: -2.60 Total: 5.69 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -47.64 -4.53 -52.17 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. REAL300033581641.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 341.097 kcal (2) G-P(sol) polarization free energy of solvation -47.643 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 293.454 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) -52.168 kcal (6) G-S(sol) free energy of system = (1) + (5) 288.929 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.55 seconds