Wall clock time and date at job start Wed Jan 15 2020 13:59:39 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 C 2 2 N 1.46504 * 1 3 3 C 1.34772 * 119.99651 * 2 1 4 4 O 1.21600 * 120.00230 * 183.34221 * 3 2 1 5 5 C 1.47515 * 120.00216 * 3.34045 * 3 2 1 6 6 N 1.31164 * 122.57939 * 4.75575 * 5 3 2 7 7 S 1.56197 * 108.93705 * 179.97438 * 6 5 3 8 8 N 1.69334 * 97.39946 * 359.97438 * 7 6 5 9 9 C 1.30932 * 106.29854 * 359.74930 * 8 7 6 10 10 O 1.35792 * 123.73557 * 179.97438 * 9 8 7 11 11 C 1.46498 * 120.00400 * 179.97438 * 2 1 3 12 12 C 1.55161 * 110.71783 * 306.47797 * 11 2 1 13 13 C 1.54915 * 101.57941 * 153.86408 * 12 11 2 14 14 N 1.47429 * 104.83126 * 322.99048 * 13 12 11 15 15 C 1.34783 * 125.64626 * 204.16696 * 14 13 12 16 16 O 1.21279 * 119.99692 * 179.97438 * 15 14 13 17 17 C 1.50701 * 119.99724 * 359.97139 * 15 14 13 18 Xx 1.81002 * 109.46740 * 180.02562 * 17 15 14 19 18 F 8.92922 * 84.10771 * 203.37080 * 2 1 3 20 19 F 1.60998 * 89.99989 * 134.99939 * 18 17 15 21 20 F 1.60994 * 90.00144 * 315.00404 * 18 17 15 22 21 F 1.60996 * 90.00097 * 225.00075 * 18 17 15 23 22 F 1.61009 * 90.00036 * 45.00214 * 18 17 15 24 23 C 1.47014 * 108.70539 * 24.12896 * 14 13 12 25 24 H 1.08995 * 109.46820 * 83.94542 * 1 2 3 26 25 H 1.09000 * 109.46886 * 203.93983 * 1 2 3 27 26 H 1.08991 * 109.47469 * 323.93941 * 1 2 3 28 27 H 1.08992 * 110.64342 * 183.14096 * 11 2 1 29 28 H 1.08997 * 111.00660 * 271.93934 * 12 11 2 30 29 H 1.09006 * 111.00243 * 35.79299 * 12 11 2 31 30 H 1.08995 * 110.37028 * 81.82898 * 13 12 11 32 31 H 1.08995 * 110.36548 * 204.15544 * 13 12 11 33 32 H 1.08993 * 109.47423 * 300.00051 * 17 15 14 34 33 H 1.08993 * 109.46912 * 60.00766 * 17 15 14 35 34 H 1.09003 * 109.88341 * 239.52310 * 24 14 13 36 35 H 1.09002 * 109.88642 * 118.35346 * 24 14 13 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 6 2.1388 1.1672 0.0000 4 8 3.3533 1.1682 -0.0614 5 6 1.4031 2.4436 0.0744 6 7 0.1024 2.5009 0.2336 7 16 -0.3384 3.9989 0.2697 8 7 1.1980 4.6831 0.0733 9 6 2.0378 3.6823 -0.0121 10 8 3.3772 3.8336 -0.1767 11 6 2.1976 -1.2687 0.0006 12 6 1.7249 -2.1749 1.1679 13 6 2.0501 -3.5860 0.6174 14 7 1.7503 -3.5071 -0.8239 15 6 1.4394 -4.5495 -1.6198 16 8 1.2100 -4.3666 -2.7965 17 6 1.3771 -5.9421 -1.0473 18 9 0.5484 -8.1533 -3.5233 19 9 2.0901 -8.1158 -1.8441 20 9 -0.2117 -6.1107 -2.8682 21 9 -0.1171 -7.8216 -1.3689 22 9 1.9955 -6.4049 -3.3434 23 6 1.8456 -2.1030 -1.2491 24 1 -0.3633 0.1084 -1.0219 25 1 -0.3633 -0.9393 0.4170 26 1 -0.3634 0.8307 0.6049 27 1 3.2717 -1.0921 0.0564 28 1 2.2916 -1.9697 2.0761 29 1 0.6550 -2.0607 1.3427 30 1 3.1029 -3.8208 0.7736 31 1 1.4186 -4.3346 1.0958 32 1 2.3491 -6.2083 -0.6324 33 1 0.6239 -5.9780 -0.2603 34 1 0.8902 -1.7737 -1.6577 35 1 2.6289 -1.9952 -1.9994 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. 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 REAL300032287452.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 13:59:39 Heat of formation + Delta-G solvation = 310.791917 kcal Electronic energy + Delta-G solvation = -33304.131674 eV Core-core repulsion = 27476.040521 eV Total energy + Delta-G solvation = -5828.091153 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 6.79 seconds Orbital eigenvalues (eV) -43.38113 -43.25595 -42.95138 -42.82060 -42.29436 -41.11963 -39.85902 -38.41576 -37.27159 -35.16272 -32.84498 -31.96448 -30.56578 -30.05563 -28.75204 -26.77184 -25.42844 -24.12369 -21.82009 -20.28409 -19.87643 -18.61054 -18.29732 -18.02008 -17.39791 -16.62490 -16.21226 -16.00087 -15.41190 -14.98598 -14.55648 -14.19043 -14.11568 -13.84092 -13.78595 -13.69206 -13.62458 -13.56617 -13.22354 -13.15634 -13.05877 -12.96797 -12.81668 -12.76144 -12.58345 -12.49580 -12.36528 -12.21551 -12.14443 -12.09165 -11.93269 -11.49782 -11.33473 -11.17309 -11.05578 -10.65315 -10.46391 -10.23615 -9.97821 -9.55814 -9.29164 -9.05968 -8.55161 -8.47936 -7.52792 -6.45557 -4.13821 -3.67273 -2.47380 1.33863 1.39445 1.53081 2.54553 2.84953 3.11934 3.14582 3.30348 3.33956 3.37802 3.80244 4.12947 4.35400 4.53024 4.56734 4.59801 4.82298 5.12417 5.17577 5.31028 5.31982 5.40233 5.53910 5.80430 5.80952 5.94821 6.30169 6.35519 6.54430 6.80074 6.89020 7.53859 8.38783 8.68859 9.34814 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.023441 B = 0.002243 C = 0.002195 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1194.181146 B =12477.687540 C =12753.863059 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.064 3.936 2 N -0.608 5.608 3 C 0.608 3.392 4 O -0.499 6.499 5 C -0.051 4.051 6 N -0.490 5.490 7 S 0.385 5.615 8 N -0.594 5.594 9 C 0.384 3.616 10 O -0.657 6.657 11 C 0.137 3.863 12 C -0.144 4.144 13 C 0.079 3.921 14 N -0.603 5.603 15 C 0.477 3.523 16 O -0.441 6.441 17 C 0.374 3.626 18 F -0.035 7.035 19 F -0.283 7.283 20 F -0.159 7.159 21 F -0.159 7.159 22 F -0.148 7.148 23 C 0.099 3.901 24 H 0.048 0.952 25 H 0.057 0.943 26 H 0.124 0.876 27 H 0.124 0.876 28 H 0.100 0.900 29 H 0.092 0.908 30 H 0.093 0.907 31 H 0.085 0.915 32 H 0.184 0.816 33 H 0.182 0.818 34 H 0.087 0.913 35 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.389 -19.957 6.799 22.031 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 C -0.080 4.080 2 N -0.344 5.344 3 C 0.393 3.607 4 O -0.370 6.370 5 C -0.243 4.243 6 N -0.337 5.337 7 S 0.427 5.573 8 N -0.469 5.469 9 C 0.167 3.833 10 O -0.565 6.565 11 C 0.031 3.969 12 C -0.183 4.183 13 C -0.043 4.043 14 N -0.340 5.340 15 C 0.261 3.739 16 O -0.313 6.313 17 C 0.326 3.674 18 F -0.035 7.035 19 F -0.280 7.280 20 F -0.157 7.157 21 F -0.159 7.159 22 F -0.146 7.146 23 C -0.023 4.023 24 H 0.066 0.934 25 H 0.075 0.925 26 H 0.141 0.859 27 H 0.141 0.859 28 H 0.119 0.881 29 H 0.110 0.890 30 H 0.112 0.888 31 H 0.103 0.897 32 H 0.201 0.799 33 H 0.199 0.801 34 H 0.105 0.895 35 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges -6.995 -18.843 6.177 21.027 hybrid contribution 0.939 -1.526 -0.670 1.913 sum -6.056 -20.369 5.507 21.952 Atomic orbital electron populations 1.22467 0.78655 1.03777 1.03095 1.47585 1.07349 1.03890 1.75561 1.17166 0.86258 0.81366 0.75932 1.90813 1.12745 1.85812 1.47626 1.22780 0.88403 0.97964 1.15107 1.72448 1.17046 1.25749 1.18429 1.81638 1.22016 0.91404 1.62264 1.77573 0.98444 1.26011 1.44888 1.20835 0.93415 0.84376 0.84688 1.93954 1.03413 1.90836 1.68281 1.21904 0.99609 0.83342 0.92040 1.23250 1.03989 0.91745 0.99327 1.22826 1.02489 1.00194 0.78830 1.48344 1.68609 1.06694 1.10358 1.19823 0.81153 0.84806 0.88125 1.91053 1.45036 1.81040 1.14127 1.31010 1.05875 0.70774 0.59701 1.99968 1.66563 1.43729 1.93205 1.99928 1.35441 1.94674 1.97944 1.99928 1.97857 1.47306 1.70572 1.99956 1.62391 1.64176 1.89353 1.99908 1.81617 1.39000 1.94069 1.22645 1.04195 0.76855 0.98582 0.93359 0.92454 0.85878 0.85859 0.88105 0.88986 0.88839 0.89685 0.79890 0.80120 0.89457 0.89375 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 122. 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 C 0.06 0.81 8.50 59.85 0.51 1.31 16 2 N -0.61 -9.07 2.88 -173.07 -0.50 -9.57 16 3 C 0.61 13.19 7.66 -12.48 -0.10 13.10 16 4 O -0.50 -12.59 15.11 -12.91 -0.20 -12.79 16 5 C -0.05 -1.24 6.55 -83.92 -0.55 -1.79 16 6 N -0.49 -10.00 7.36 24.02 0.18 -9.83 16 7 S 0.39 7.91 24.20 -107.50 -2.60 5.30 16 8 N -0.59 -16.26 12.18 28.50 0.35 -15.91 16 9 C 0.38 11.39 8.18 -17.48 -0.14 11.25 16 10 O -0.66 -22.98 17.65 -37.28 -0.66 -23.63 16 11 C 0.14 1.43 3.35 -66.09 -0.22 1.20 16 12 C -0.14 -0.78 6.58 -24.58 -0.16 -0.94 16 13 C 0.08 0.15 6.69 -2.52 -0.02 0.14 16 14 N -0.60 -3.48 3.33 -170.52 -0.57 -4.05 16 15 C 0.48 3.46 7.17 -10.98 -0.08 3.38 16 16 O -0.44 -5.73 12.79 5.56 0.07 -5.65 16 17 C 0.37 1.37 4.48 36.01 0.16 1.53 16 18 F -0.03 -0.56 16.68 2.25 0.04 -0.52 16 19 F -0.28 -3.65 15.88 2.25 0.04 -3.61 16 20 F -0.16 -2.27 13.70 2.25 0.03 -2.24 16 21 F -0.16 -1.81 15.88 2.25 0.04 -1.77 16 22 F -0.15 -2.20 13.71 2.25 0.03 -2.17 16 23 C 0.10 0.93 6.51 -3.07 -0.02 0.91 16 24 H 0.05 0.63 8.10 -51.93 -0.42 0.21 16 25 H 0.06 0.50 6.04 -51.93 -0.31 0.19 16 26 H 0.12 1.81 4.90 -54.69 -0.27 1.55 16 27 H 0.12 1.48 7.01 -51.93 -0.36 1.12 16 28 H 0.10 0.50 8.14 -51.93 -0.42 0.08 16 29 H 0.09 0.48 6.06 -51.93 -0.31 0.16 16 30 H 0.09 0.03 8.14 -51.93 -0.42 -0.39 16 31 H 0.08 -0.17 7.47 -51.93 -0.39 -0.56 16 32 H 0.18 -0.19 7.65 -51.93 -0.40 -0.59 16 33 H 0.18 -0.32 7.35 -51.93 -0.38 -0.70 16 34 H 0.09 0.93 7.15 -51.93 -0.37 0.55 16 35 H 0.09 0.94 8.14 -51.93 -0.42 0.51 16 LS Contribution 323.18 15.07 4.87 4.87 Total: -1.00 -45.38 323.18 -3.99 -49.37 By element: Atomic # 1 Polarization: 6.61 SS G_CDS: -4.49 Total: 2.12 kcal Atomic # 6 Polarization: 30.71 SS G_CDS: -0.62 Total: 30.09 kcal Atomic # 7 Polarization: -38.82 SS G_CDS: -0.54 Total: -39.36 kcal Atomic # 8 Polarization: -41.29 SS G_CDS: -0.78 Total: -42.08 kcal Atomic # 9 Polarization: -10.49 SS G_CDS: 0.17 Total: -10.32 kcal Atomic # 16 Polarization: 7.91 SS G_CDS: -2.60 Total: 5.30 kcal Total LS contribution 4.87 Total: 4.87 kcal Total: -45.38 -3.99 -49.37 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. REAL300032287452.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 360.157 kcal (2) G-P(sol) polarization free energy of solvation -45.376 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 314.782 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.990 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.365 kcal (6) G-S(sol) free energy of system = (1) + (5) 310.792 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.79 seconds