Wall clock time and date at job start Mon Jan 13 2020 21:26:33 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 F 1.39900 * 110.64530 * 183.14432 * 4 2 1 6 6 C 1.55166 * 110.71914 * 306.47527 * 4 2 1 7 7 C 1.54908 * 101.58101 * 153.86512 * 6 4 2 8 8 N 1.47427 * 104.83382 * 322.98856 * 7 6 4 9 9 S 1.65592 * 125.64833 * 204.16618 * 8 7 6 10 10 O 1.42103 * 106.40204 * 203.52021 * 9 8 7 11 11 O 1.42098 * 106.40431 * 336.43389 * 9 8 7 12 12 C 1.76195 * 107.22050 * 89.97990 * 9 8 7 13 13 C 1.38212 * 119.99823 * 270.26981 * 12 9 8 14 14 C 1.38257 * 120.00110 * 179.97438 * 13 12 9 15 15 C 1.38211 * 120.00075 * 359.97438 * 14 13 12 16 16 C 1.38265 * 119.99724 * 359.97346 * 15 14 13 17 Xx 1.81003 * 119.99697 * 179.97438 * 16 15 14 18 17 F 8.21955 * 43.70478 * 239.72874 * 2 1 3 19 18 F 1.60998 * 89.99920 * 315.00098 * 17 16 15 20 19 F 1.61004 * 89.99643 * 135.00057 * 17 16 15 21 20 F 1.60994 * 90.00071 * 45.00216 * 17 16 15 22 21 F 1.61000 * 89.99727 * 225.00023 * 17 16 15 23 22 C 1.38210 * 119.99902 * 359.81796 * 16 15 14 24 23 C 1.47020 * 108.69972 * 24.13281 * 8 7 6 25 24 H 1.08993 * 111.00460 * 271.94120 * 6 4 2 26 25 H 1.09002 * 111.00165 * 35.78801 * 6 4 2 27 26 H 1.08998 * 110.36724 * 81.83342 * 7 6 4 28 27 H 1.09004 * 110.36016 * 204.15436 * 7 6 4 29 28 H 1.08001 * 119.99844 * 359.97438 * 13 12 9 30 29 H 1.07998 * 119.99830 * 179.97438 * 14 13 12 31 30 H 1.07999 * 120.00673 * 179.97438 * 15 14 13 32 31 H 1.08003 * 120.00011 * 179.97438 * 23 16 15 33 32 H 1.09000 * 109.88202 * 239.51847 * 24 8 7 34 33 H 1.09005 * 109.88412 * 118.35596 * 24 8 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 9 3.3515 -1.0781 0.0769 6 6 1.5002 -2.2063 1.1774 7 6 1.8254 -3.6196 0.6330 8 7 1.5255 -3.5470 -0.8086 9 16 1.1436 -4.8319 -1.7809 10 8 1.4723 -4.4429 -3.1075 11 8 1.6855 -5.9855 -1.1526 12 6 -0.6080 -5.0174 -1.7363 13 6 -1.1932 -5.8244 -0.7790 14 6 -2.5677 -5.9696 -0.7436 15 6 -3.3566 -5.3072 -1.6651 16 6 -2.7711 -4.4989 -2.6221 17 9 -4.7228 -2.8629 -4.9049 18 9 -4.6590 -4.9761 -4.0630 19 9 -2.9491 -2.2879 -3.5956 20 9 -4.8125 -3.1951 -2.6528 21 9 -2.7956 -4.0689 -5.0059 22 6 -1.3974 -4.3505 -2.6547 23 6 1.6208 -2.1447 -1.2399 24 1 2.0669 -1.9971 2.0846 25 1 0.4304 -2.0913 1.3518 26 1 2.8782 -3.8537 0.7902 27 1 1.1938 -4.3662 1.1147 28 1 -0.5769 -6.3417 -0.0587 29 1 -3.0250 -6.6006 0.0041 30 1 -4.4302 -5.4208 -1.6378 31 1 -0.9400 -3.7195 -3.4024 32 1 0.6655 -1.8172 -1.6498 33 1 2.4041 -2.0402 -1.9907 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 REAL300007649586.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 21:26:33 Heat of formation + Delta-G solvation = 170.966707 kcal Electronic energy + Delta-G solvation = -34859.385952 eV Core-core repulsion = 28744.448326 eV Total energy + Delta-G solvation = -6114.937626 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 366.042 amu Computer time = 13.16 seconds Orbital eigenvalues (eV) -46.74187 -43.41735 -43.33165 -42.77949 -42.61368 -42.33902 -40.41170 -38.21601 -37.66507 -36.61365 -36.25686 -32.60413 -32.55053 -31.93082 -30.39374 -28.77856 -24.44441 -23.51253 -22.98995 -21.75626 -19.46851 -18.57843 -18.44148 -17.60939 -16.98332 -16.83637 -16.07360 -15.44886 -15.19122 -14.99527 -14.59818 -14.53842 -14.24556 -14.15888 -14.05827 -13.82345 -13.48015 -13.41561 -13.30767 -13.24764 -13.12221 -13.06968 -13.04820 -12.87108 -12.56114 -12.52231 -12.49221 -12.38836 -12.27441 -12.25047 -12.21085 -12.06455 -11.73989 -11.57087 -11.45286 -11.26672 -11.17135 -11.01448 -10.60867 -10.28367 -10.12386 -9.91609 -9.16240 -7.96863 -7.83603 -7.37402 -4.01651 -3.71701 -2.44479 -0.53306 -0.11931 -0.07211 2.09870 2.58894 3.26032 3.32628 3.39890 3.84355 3.87679 3.95122 4.18037 4.46763 4.59258 4.62657 4.79131 4.96976 5.01455 5.16545 5.26731 5.30917 5.45164 5.51520 5.56266 5.88508 5.91622 6.12935 6.19256 6.25170 6.32248 6.75757 10.13910 10.52931 Molecular weight = 366.04amu Principal moments of inertia in cm(-1) A = 0.011118 B = 0.004401 C = 0.003698 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2517.736201 B = 6360.287700 C = 7569.274594 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.673 6.673 2 C 0.494 3.506 3 O -0.665 6.665 4 C 0.040 3.960 5 F -0.199 7.199 6 C -0.136 4.136 7 C 0.120 3.880 8 N -0.999 5.999 9 S 2.709 3.291 10 O -0.931 6.931 11 O -0.934 6.934 12 C -0.637 4.637 13 C -0.006 4.006 14 C -0.087 4.087 15 C -0.058 4.058 16 C 0.338 3.662 17 F -0.003 7.003 18 F -0.254 7.254 19 F -0.188 7.188 20 F -0.174 7.174 21 F -0.122 7.122 22 C -0.009 4.009 23 C 0.111 3.889 24 H 0.090 0.910 25 H 0.101 0.899 26 H 0.080 0.920 27 H 0.078 0.922 28 H 0.178 0.822 29 H 0.183 0.817 30 H 0.185 0.815 31 H 0.190 0.810 32 H 0.092 0.908 33 H 0.085 0.915 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.811 -20.093 1.774 20.737 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 -0.589 6.589 2 C 0.325 3.675 3 O -0.579 6.579 4 C 0.017 3.983 5 F -0.179 7.179 6 C -0.175 4.175 7 C -0.004 4.004 8 N -0.840 5.840 9 S 2.793 3.207 10 O -0.921 6.921 11 O -0.924 6.924 12 C -0.717 4.717 13 C -0.024 4.024 14 C -0.105 4.105 15 C -0.075 4.075 16 C 0.329 3.671 17 F -0.003 7.003 18 F -0.250 7.250 19 F -0.185 7.185 20 F -0.172 7.172 21 F -0.121 7.121 22 C -0.028 4.028 23 C -0.014 4.014 24 H 0.109 0.891 25 H 0.119 0.881 26 H 0.098 0.902 27 H 0.097 0.903 28 H 0.195 0.805 29 H 0.200 0.800 30 H 0.202 0.798 31 H 0.207 0.793 32 H 0.110 0.890 33 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -4.482 -20.306 1.241 20.832 hybrid contribution -1.347 0.509 -0.719 1.610 sum -5.829 -19.797 0.522 20.644 Atomic orbital electron populations 1.90708 1.16554 1.89232 1.62376 1.18108 0.86409 0.85310 0.77655 1.90721 1.73802 1.32643 1.60708 1.23694 0.78172 1.02067 0.94340 1.92764 1.31937 1.96160 1.97049 1.23230 1.04187 0.92136 0.97952 1.22182 1.01391 0.98779 0.78079 1.58583 1.82333 1.21458 1.21614 1.02040 0.72715 0.72547 0.73397 1.93648 1.81145 1.82631 1.34665 1.93624 1.74884 1.46834 1.77087 1.32194 1.28207 1.08245 1.03023 1.21562 0.95943 0.90993 0.93943 1.21615 0.92249 0.99366 0.97321 1.22102 1.05626 0.91188 0.88625 1.26689 0.75182 0.88937 0.76281 1.99968 1.98172 1.94139 1.07975 1.99924 1.47577 1.86583 1.90923 1.99930 1.99437 1.43243 1.75862 1.99917 1.95590 1.95679 1.26061 1.99957 1.76921 1.40521 1.94727 1.21414 0.87872 0.96070 0.97401 1.22393 1.03774 0.77511 0.97692 0.89126 0.88067 0.90201 0.90319 0.80468 0.80032 0.79763 0.79324 0.88966 0.89662 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 282. 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 -0.67 -21.46 17.11 -20.23 -0.35 -21.80 16 2 C 0.49 14.85 6.92 36.00 0.25 15.10 16 3 O -0.67 -22.79 17.57 -20.23 -0.36 -23.15 16 4 C 0.04 0.91 1.51 -89.94 -0.14 0.77 16 5 F -0.20 -4.67 16.62 2.25 0.04 -4.64 16 6 C -0.14 -2.33 6.31 -24.58 -0.16 -2.48 16 7 C 0.12 1.54 6.98 -2.53 -0.02 1.53 16 8 N -1.00 -14.39 3.70 -111.42 -0.41 -14.80 16 9 S 2.71 33.11 5.93 -107.50 -0.64 32.47 16 10 O -0.93 -14.00 16.86 -57.17 -0.96 -14.97 16 11 O -0.93 -11.43 16.87 -57.17 -0.96 -12.40 16 12 C -0.64 -6.21 5.97 -39.58 -0.24 -6.45 16 13 C -0.01 -0.03 9.52 -39.58 -0.38 -0.41 16 14 C -0.09 -0.38 10.05 -39.58 -0.40 -0.78 16 15 C -0.06 -0.44 8.62 -39.58 -0.34 -0.78 16 16 C 0.34 4.09 4.82 -39.58 -0.19 3.90 16 17 F 0.00 -0.05 16.66 2.25 0.04 -0.01 16 18 F -0.25 -4.15 15.31 2.25 0.03 -4.12 16 19 F -0.19 -3.64 15.31 2.25 0.03 -3.60 16 20 F -0.17 -3.00 15.32 2.25 0.03 -2.96 16 21 F -0.12 -2.07 15.31 2.25 0.03 -2.03 16 22 C -0.01 -0.10 8.10 -39.59 -0.32 -0.43 16 23 C 0.11 2.10 6.37 -3.07 -0.02 2.08 16 24 H 0.09 1.42 8.14 -51.93 -0.42 1.00 16 25 H 0.10 1.78 7.65 -51.93 -0.40 1.38 16 26 H 0.08 0.96 8.14 -51.93 -0.42 0.53 16 27 H 0.08 0.68 8.14 -51.93 -0.42 0.25 16 28 H 0.18 0.54 7.62 -52.49 -0.40 0.14 16 29 H 0.18 -0.02 8.06 -52.49 -0.42 -0.44 16 30 H 0.19 1.14 7.40 -52.49 -0.39 0.75 16 31 H 0.19 2.35 6.96 -52.48 -0.37 1.99 16 32 H 0.09 1.81 7.56 -51.93 -0.39 1.41 16 33 H 0.09 1.55 8.11 -51.93 -0.42 1.13 16 LS Contribution 325.55 15.07 4.91 4.91 Total: -1.00 -42.34 325.55 -4.56 -46.90 By element: Atomic # 1 Polarization: 12.20 SS G_CDS: -4.06 Total: 8.15 kcal Atomic # 6 Polarization: 13.99 SS G_CDS: -1.94 Total: 12.05 kcal Atomic # 7 Polarization: -14.39 SS G_CDS: -0.41 Total: -14.80 kcal Atomic # 8 Polarization: -69.68 SS G_CDS: -2.63 Total: -72.31 kcal Atomic # 9 Polarization: -17.58 SS G_CDS: 0.21 Total: -17.36 kcal Atomic # 16 Polarization: 33.11 SS G_CDS: -0.64 Total: 32.47 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -42.34 -4.56 -46.90 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. REAL300007649586.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 217.868 kcal (2) G-P(sol) polarization free energy of solvation -42.341 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 175.527 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.561 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.901 kcal (6) G-S(sol) free energy of system = (1) + (5) 170.967 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.16 seconds