Wall clock time and date at job start Mon Jan 13 2020 23:01:19 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 O 1.42897 * 110.64301 * 183.14430 * 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 1.38236 * 119.99800 * 270.27234 * 12 9 8 14 14 C 1.38237 * 119.99831 * 179.97438 * 13 12 9 15 15 C 1.38228 * 120.00337 * 359.97438 * 14 13 12 16 Xx 1.81001 * 120.00230 * 179.97438 * 15 14 13 17 16 F 9.91164 * 36.42250 * 195.57215 * 2 1 3 18 17 F 1.61006 * 89.99790 * 134.99846 * 16 15 14 19 18 F 1.60997 * 89.99823 * 314.99892 * 16 15 14 20 19 F 1.60997 * 90.00035 * 224.99837 * 16 15 14 21 20 F 1.60998 * 89.99932 * 45.00189 * 16 15 14 22 21 C 1.38245 * 119.99681 * 359.95824 * 15 14 13 23 22 C 1.38228 * 120.00073 * 359.85737 * 22 15 14 24 23 C 1.47020 * 108.69972 * 24.13281 * 8 7 6 25 24 H 0.96695 * 114.00529 * 59.29378 * 5 4 2 26 25 H 1.08993 * 111.00460 * 271.94120 * 6 4 2 27 26 H 1.09002 * 111.00165 * 35.78801 * 6 4 2 28 27 H 1.08998 * 110.36724 * 81.83342 * 7 6 4 29 28 H 1.09004 * 110.36016 * 204.15436 * 7 6 4 30 29 H 1.08001 * 119.99867 * 359.97438 * 13 12 9 31 30 H 1.07998 * 119.99575 * 179.97438 * 14 13 12 32 31 H 1.07996 * 119.99680 * 180.02562 * 22 15 14 33 32 H 1.08000 * 120.00357 * 180.02562 * 23 22 15 34 33 H 1.09000 * 109.88202 * 239.51847 * 24 8 7 35 34 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 8 3.3810 -1.0732 0.0784 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 -1.1933 -5.8245 -0.7788 14 6 -2.5676 -5.9696 -0.7435 15 6 -3.3566 -5.3072 -1.6651 16 9 -6.7563 -5.6689 -1.5798 17 9 -5.3290 -3.9081 -1.8071 18 9 -4.9828 -7.0873 -1.4314 19 9 -5.1764 -5.6889 -3.2177 20 9 -5.1354 -5.3065 -0.0208 21 6 -2.7712 -4.4988 -2.6218 22 6 -1.3973 -4.3507 -2.6547 23 6 1.6208 -2.1447 -1.2399 24 1 3.6590 -0.5817 0.8633 25 1 2.0669 -1.9971 2.0846 26 1 0.4304 -2.0913 1.3518 27 1 2.8782 -3.8537 0.7902 28 1 1.1938 -4.3662 1.1147 29 1 -0.5770 -6.3418 -0.0584 30 1 -3.0249 -6.6006 0.0043 31 1 -3.3876 -3.9810 -3.3416 32 1 -0.9400 -3.7189 -3.4018 33 1 0.6655 -1.8172 -1.6498 34 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 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 REAL300007974551.mol2 35 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 23:01:19 Heat of formation + Delta-G solvation = 166.538619 kcal Electronic energy + Delta-G solvation = -34085.638126 eV Core-core repulsion = 28121.280267 eV Total energy + Delta-G solvation = -5964.357859 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 31.06 seconds Orbital eigenvalues (eV) -43.20559 -43.03332 -43.00786 -42.88779 -42.58854 -40.52818 -39.18893 -37.67308 -36.56327 -36.26169 -34.78139 -32.54577 -32.49474 -32.21878 -29.95210 -28.50345 -24.16290 -23.89404 -22.80076 -21.67569 -19.80057 -18.64777 -18.62821 -17.64310 -16.93916 -16.19883 -16.02559 -15.74025 -15.53402 -15.08359 -14.88625 -14.77439 -14.45034 -13.96056 -13.74771 -13.56624 -13.40440 -13.33043 -13.27570 -13.24383 -13.05138 -13.00596 -12.95859 -12.94032 -12.74449 -12.68553 -12.62003 -12.51741 -12.41420 -12.38942 -12.32700 -12.03503 -11.80819 -11.46468 -11.22231 -11.12241 -10.95500 -10.90951 -10.57049 -10.43002 -10.18668 -9.76353 -9.11689 -7.96026 -7.82950 -7.21275 -4.11793 -3.60980 -2.71718 -0.71781 -0.10573 -0.10372 1.98371 2.60670 3.13701 3.29690 3.32992 3.46155 3.90187 4.10733 4.36683 4.40541 4.53194 4.66984 4.70418 4.75317 4.96532 5.00408 5.24099 5.25522 5.55142 5.57339 5.65532 5.91047 6.02362 6.16069 6.22617 6.37969 6.41375 6.55922 8.31521 10.19191 10.56949 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.013052 B = 0.003546 C = 0.003130 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2144.700126 B = 7895.227597 C = 8944.523522 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.684 6.684 2 C 0.484 3.516 3 O -0.677 6.677 4 C 0.055 3.945 5 O -0.550 6.550 6 C -0.145 4.145 7 C 0.126 3.874 8 N -0.999 5.999 9 S 2.710 3.290 10 O -0.934 6.934 11 O -0.938 6.938 12 C -0.675 4.675 13 C 0.037 3.963 14 C -0.129 4.129 15 C 0.415 3.585 16 F -0.135 7.135 17 F -0.150 7.150 18 F -0.175 7.175 19 F -0.172 7.172 20 F -0.161 7.161 21 C -0.126 4.126 22 C 0.044 3.956 23 C 0.145 3.855 24 H 0.377 0.623 25 H 0.081 0.919 26 H 0.092 0.908 27 H 0.078 0.922 28 H 0.072 0.928 29 H 0.192 0.808 30 H 0.189 0.811 31 H 0.191 0.809 32 H 0.195 0.805 33 H 0.086 0.914 34 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.022 -15.577 -1.299 15.631 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 -0.600 6.600 2 C 0.317 3.683 3 O -0.592 6.592 4 C 0.010 3.990 5 O -0.355 6.355 6 C -0.184 4.184 7 C 0.001 3.999 8 N -0.840 5.840 9 S 2.795 3.205 10 O -0.924 6.924 11 O -0.929 6.929 12 C -0.755 4.755 13 C 0.019 3.981 14 C -0.147 4.147 15 C 0.408 3.592 16 F -0.135 7.135 17 F -0.148 7.148 18 F -0.173 7.173 19 F -0.170 7.170 20 F -0.159 7.159 21 C -0.144 4.144 22 C 0.026 3.974 23 C 0.021 3.979 24 H 0.225 0.775 25 H 0.099 0.901 26 H 0.111 0.889 27 H 0.096 0.904 28 H 0.090 0.910 29 H 0.209 0.791 30 H 0.206 0.794 31 H 0.208 0.792 32 H 0.212 0.788 33 H 0.104 0.896 34 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges 0.285 -16.131 -2.402 16.312 hybrid contribution -2.205 0.001 0.838 2.359 sum -1.920 -16.130 -1.564 16.319 Atomic orbital electron populations 1.90675 1.17296 1.89812 1.62259 1.18468 0.86465 0.86112 0.77257 1.90689 1.73882 1.33360 1.61262 1.23712 0.83224 0.99090 0.92963 1.86281 1.21626 1.78290 1.49350 1.23324 1.03532 0.93194 0.98365 1.22093 1.01073 0.98690 0.78018 1.58566 1.82174 1.21585 1.21648 1.01918 0.72708 0.72522 0.73360 1.93633 1.81244 1.82750 1.34778 1.93617 1.75226 1.47022 1.77007 1.32271 1.31386 1.07584 1.04301 1.21228 0.88606 0.92831 0.95444 1.21915 0.89912 1.02331 1.00580 1.27179 0.34516 0.99373 0.98118 2.00000 1.98643 1.67473 1.47424 1.99923 1.97385 1.44788 1.72743 1.99919 1.90721 1.51165 1.75518 1.99921 1.96832 1.88392 1.31875 1.99921 1.92806 1.90295 1.32898 1.21976 0.93345 0.99219 0.99868 1.21309 0.86661 0.93608 0.95864 1.21667 1.02297 0.76803 0.97126 0.77527 0.90071 0.88936 0.90390 0.90963 0.79096 0.79369 0.79201 0.78847 0.89564 0.89958 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 680. 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 -0.68 -21.03 17.11 -20.23 -0.35 -21.37 16 2 C 0.48 13.73 6.89 36.00 0.25 13.98 16 3 O -0.68 -21.81 17.38 -26.45 -0.46 -22.27 16 4 C 0.06 1.15 1.19 -89.94 -0.11 1.05 16 5 O -0.55 -11.05 12.73 -54.39 -0.69 -11.75 16 6 C -0.14 -2.34 6.23 -24.58 -0.15 -2.50 16 7 C 0.13 1.57 6.98 -2.53 -0.02 1.55 16 8 N -1.00 -13.42 3.70 -111.42 -0.41 -13.84 16 9 S 2.71 29.80 5.93 -107.50 -0.64 29.17 16 10 O -0.93 -12.32 16.86 -57.17 -0.96 -13.28 16 11 O -0.94 -11.07 16.88 -57.17 -0.96 -12.03 16 12 C -0.68 -5.60 5.97 -39.58 -0.24 -5.83 16 13 C 0.04 0.24 9.52 -39.58 -0.38 -0.14 16 14 C -0.13 -0.97 8.62 -39.59 -0.34 -1.31 16 15 C 0.41 4.29 4.82 -39.58 -0.19 4.10 16 16 F -0.14 -2.60 16.66 2.25 0.04 -2.57 16 17 F -0.15 -2.49 15.31 2.25 0.03 -2.46 16 18 F -0.18 -2.69 15.31 2.25 0.03 -2.66 16 19 F -0.17 -2.70 15.31 2.25 0.03 -2.66 16 20 F -0.16 -2.59 15.31 2.25 0.03 -2.55 16 21 C -0.13 -1.06 8.62 -39.58 -0.34 -1.41 16 22 C 0.04 0.34 9.52 -39.59 -0.38 -0.04 16 23 C 0.15 2.57 6.32 -3.07 -0.02 2.55 16 24 H 0.38 6.70 8.97 45.56 0.41 7.10 16 25 H 0.08 1.16 8.14 -51.93 -0.42 0.74 16 26 H 0.09 1.60 7.65 -51.93 -0.40 1.21 16 27 H 0.08 0.92 8.14 -51.93 -0.42 0.50 16 28 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 29 H 0.19 0.65 7.62 -52.49 -0.40 0.25 16 30 H 0.19 1.10 7.40 -52.49 -0.39 0.71 16 31 H 0.19 1.36 7.40 -52.49 -0.39 0.97 16 32 H 0.19 1.11 7.62 -52.49 -0.40 0.71 16 33 H 0.09 1.53 7.56 -51.93 -0.39 1.14 16 34 H 0.08 1.45 8.07 -51.93 -0.42 1.03 16 LS Contribution 329.90 15.07 4.97 4.97 Total: -1.00 -41.85 329.90 -4.89 -46.74 By element: Atomic # 1 Polarization: 18.21 SS G_CDS: -3.65 Total: 14.56 kcal Atomic # 6 Polarization: 13.91 SS G_CDS: -1.91 Total: 12.00 kcal Atomic # 7 Polarization: -13.42 SS G_CDS: -0.41 Total: -13.84 kcal Atomic # 8 Polarization: -77.28 SS G_CDS: -3.43 Total: -80.71 kcal Atomic # 9 Polarization: -13.07 SS G_CDS: 0.18 Total: -12.90 kcal Atomic # 16 Polarization: 29.80 SS G_CDS: -0.64 Total: 29.17 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -41.85 -4.89 -46.74 kcal The number of atoms in the molecule is 34 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. REAL300007974551.mol2 35 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 213.281 kcal (2) G-P(sol) polarization free energy of solvation -41.855 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 171.427 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.888 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.743 kcal (6) G-S(sol) free energy of system = (1) + (5) 166.539 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 31.06 seconds