Wall clock time and date at job start Mon Jan 13 2020 19:10:49 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 C 1.55157 * 110.72062 * 36.47326 * 4 2 1 6 6 C 1.54916 * 101.58120 * 153.86936 * 5 4 2 7 7 N 1.47424 * 104.83164 * 322.99074 * 6 5 4 8 8 S 1.65597 * 125.64955 * 204.16168 * 7 6 5 9 9 O 1.42098 * 106.40483 * 203.51527 * 8 7 6 10 10 O 1.42106 * 106.40104 * 336.44051 * 8 7 6 11 11 C 1.76203 * 107.21605 * 89.97594 * 8 7 6 12 12 C 1.38233 * 120.00343 * 270.27527 * 11 8 7 13 13 C 1.38234 * 120.00237 * 180.02562 * 12 11 8 14 14 C 1.38231 * 119.99854 * 359.97253 * 13 12 11 15 Xx 1.81002 * 120.00011 * 179.97438 * 14 13 12 16 15 F 9.91171 * 100.75034 * 269.79461 * 2 1 3 17 16 F 1.61001 * 90.00075 * 135.00348 * 15 14 13 18 17 F 1.61001 * 89.99925 * 315.00348 * 15 14 13 19 18 F 1.61003 * 90.00008 * 225.00366 * 15 14 13 20 19 F 1.61003 * 89.99992 * 45.00366 * 15 14 13 21 20 C 1.38234 * 120.00303 * 359.96253 * 14 13 12 22 21 C 1.38235 * 119.99853 * 359.85403 * 21 14 13 23 22 C 1.47021 * 108.70279 * 24.13146 * 7 6 5 24 23 H 1.09002 * 110.63978 * 273.14320 * 4 2 1 25 24 H 1.09003 * 111.00880 * 271.94320 * 5 4 2 26 25 H 1.08997 * 111.00073 * 35.79560 * 5 4 2 27 26 H 1.08999 * 110.36522 * 81.83015 * 6 5 4 28 27 H 1.09002 * 110.36180 * 204.15237 * 6 5 4 29 28 H 1.08004 * 119.99691 * 359.97438 * 12 11 8 30 29 H 1.07998 * 119.99731 * 179.97438 * 13 12 11 31 30 H 1.08001 * 120.00497 * 180.02562 * 21 14 13 32 31 H 1.07999 * 120.00074 * 180.02562 * 22 21 14 33 32 H 1.09003 * 109.88291 * 239.52099 * 23 7 6 34 33 H 1.09003 * 109.88421 * 118.35724 * 23 7 6 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 6 1.2368 -2.3680 -0.8515 6 6 2.4063 -3.2933 -1.2710 7 7 3.5450 -2.3842 -1.4952 8 16 4.8513 -2.6943 -2.4646 9 8 5.9094 -1.8754 -1.9863 10 8 4.9482 -4.1084 -2.5671 11 6 4.4557 -2.1046 -4.0772 12 6 3.8351 -2.9410 -4.9861 13 6 3.5252 -2.4786 -6.2514 14 6 3.8356 -1.1795 -6.6076 15 9 3.0681 -0.0349 -9.7377 16 9 2.8552 0.7875 -7.6265 17 9 4.0059 -1.9357 -8.9027 18 9 4.8904 0.0954 -8.3769 19 9 1.9706 -1.2436 -8.1524 20 6 4.4550 -0.3426 -5.6984 21 6 4.7614 -0.8039 -4.4318 22 6 3.3284 -1.1562 -0.7163 23 1 2.1165 -1.6609 1.0263 24 1 0.5032 -2.9112 -0.2557 25 1 0.7684 -1.9107 -1.7231 26 1 2.6361 -3.9996 -0.4733 27 1 2.1586 -3.8248 -2.1898 28 1 3.5930 -3.9561 -4.7079 29 1 3.0407 -3.1322 -6.9616 30 1 4.6971 0.6725 -5.9765 31 1 5.2450 -0.1500 -3.7212 32 1 3.3005 -0.2943 -1.3830 33 1 4.1272 -1.0357 0.0155 RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300008043830.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 19:10:49 Heat of formation + Delta-G solvation = 212.007395 kcal Electronic energy + Delta-G solvation = -31484.831886 eV Core-core repulsion = 25841.127893 eV Total energy + Delta-G solvation = -5643.703993 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 5.15 seconds Orbital eigenvalues (eV) -43.52231 -43.47654 -42.89119 -42.61254 -42.55951 -40.42753 -38.64120 -37.61222 -36.38062 -36.20498 -32.45501 -32.42987 -32.12127 -30.57955 -28.67091 -24.07243 -23.80049 -22.67476 -21.50623 -19.70020 -18.53886 -18.02887 -17.30183 -16.84096 -16.04168 -15.93673 -15.56570 -15.18855 -14.80632 -14.64866 -14.30549 -14.08232 -13.92168 -13.70765 -13.63264 -13.47080 -13.37563 -13.29540 -13.13756 -13.00900 -12.76266 -12.64692 -12.59526 -12.50405 -12.44153 -12.40849 -12.36349 -12.28622 -12.15978 -11.75279 -11.48418 -11.42045 -11.25870 -11.11379 -10.59709 -10.48140 -10.34881 -10.27230 -10.02410 -9.02694 -7.78366 -7.66378 -7.21735 -4.16576 -3.81907 -2.56025 -0.61411 -0.02677 -0.02467 2.07128 2.68175 3.25033 3.35223 3.41952 3.56031 3.98305 4.22225 4.44632 4.49744 4.74934 4.77346 4.79638 5.02510 5.16195 5.28524 5.33137 5.38366 5.59157 5.81486 6.01947 6.12504 6.25381 6.32760 6.39248 6.60367 6.75093 6.94188 10.39832 10.76668 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.012758 B = 0.003953 C = 0.003464 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2194.124692 B = 7080.653809 C = 8080.914997 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.691 6.691 2 C 0.501 3.499 3 O -0.694 6.694 4 C -0.164 4.164 5 C -0.104 4.104 6 C 0.117 3.883 7 N -1.004 6.004 8 S 2.708 3.292 9 O -0.935 6.935 10 O -0.942 6.942 11 C -0.675 4.675 12 C 0.031 3.969 13 C -0.131 4.131 14 C 0.409 3.591 15 F -0.008 7.008 16 F -0.219 7.219 17 F -0.237 7.237 18 F -0.124 7.124 19 F -0.174 7.174 20 C -0.128 4.128 21 C 0.038 3.962 22 C 0.137 3.863 23 H 0.081 0.919 24 H 0.081 0.919 25 H 0.074 0.926 26 H 0.074 0.926 27 H 0.070 0.930 28 H 0.189 0.811 29 H 0.188 0.812 30 H 0.188 0.812 31 H 0.193 0.807 32 H 0.076 0.924 33 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.633 -10.658 -9.509 17.228 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 -0.606 6.606 2 C 0.336 3.664 3 O -0.610 6.610 4 C -0.186 4.186 5 C -0.143 4.143 6 C -0.007 4.007 7 N -0.845 5.845 8 S 2.793 3.207 9 O -0.926 6.926 10 O -0.932 6.932 11 C -0.755 4.755 12 C 0.013 3.987 13 C -0.149 4.149 14 C 0.401 3.599 15 F -0.008 7.008 16 F -0.216 7.216 17 F -0.234 7.234 18 F -0.123 7.123 19 F -0.172 7.172 20 C -0.146 4.146 21 C 0.019 3.981 22 C 0.014 3.986 23 H 0.099 0.901 24 H 0.099 0.901 25 H 0.093 0.907 26 H 0.093 0.907 27 H 0.089 0.911 28 H 0.206 0.794 29 H 0.205 0.795 30 H 0.205 0.795 31 H 0.210 0.790 32 H 0.095 0.905 33 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 10.270 -10.696 -9.363 17.537 hybrid contribution -0.611 0.521 -1.906 2.068 sum 9.660 -10.174 -11.270 17.995 Atomic orbital electron populations 1.90656 1.17690 1.90148 1.62143 1.17965 0.86223 0.85676 0.76579 1.90653 1.73944 1.34079 1.62322 1.23477 0.94322 1.02383 0.98434 1.22538 0.95574 0.95655 1.00562 1.22220 0.85562 0.92082 1.00868 1.58648 1.39053 1.28767 1.58021 1.01927 0.72769 0.73774 0.72195 1.93629 1.50881 1.69983 1.78065 1.93612 1.85529 1.27761 1.86310 1.32239 1.12106 1.03858 1.27337 1.21222 0.90428 1.00407 0.86656 1.21932 1.02680 0.92949 0.97321 1.27130 0.96956 0.88716 0.47125 1.99967 1.89462 1.76558 1.34794 1.99928 1.49966 1.84650 1.87105 1.99926 1.90854 1.41452 1.91119 1.99956 1.88491 1.39149 1.84710 1.99917 1.88104 1.81541 1.47661 1.22026 0.99359 1.04240 0.88956 1.21326 0.91904 0.93599 0.91225 1.21785 0.98693 0.83669 0.94468 0.90075 0.90053 0.90719 0.90750 0.91123 0.79407 0.79518 0.79508 0.78995 0.90549 0.90997 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 103. 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 -0.69 -22.65 17.46 -20.23 -0.35 -23.00 16 2 C 0.50 14.71 7.39 36.00 0.27 14.97 16 3 O -0.69 -22.44 17.01 -20.23 -0.34 -22.78 16 4 C -0.16 -3.44 3.46 -89.94 -0.31 -3.75 16 5 C -0.10 -1.76 6.13 -24.58 -0.15 -1.91 16 6 C 0.12 1.46 6.98 -2.53 -0.02 1.44 16 7 N -1.00 -13.49 3.70 -111.41 -0.41 -13.90 16 8 S 2.71 30.65 5.94 -107.50 -0.64 30.01 16 9 O -0.94 -12.67 16.86 -57.17 -0.96 -13.64 16 10 O -0.94 -11.40 16.88 -57.17 -0.96 -12.37 16 11 C -0.68 -6.01 5.97 -39.58 -0.24 -6.25 16 12 C 0.03 0.22 9.52 -39.58 -0.38 -0.15 16 13 C -0.13 -1.08 8.62 -39.59 -0.34 -1.42 16 14 C 0.41 4.42 4.82 -39.59 -0.19 4.23 16 15 F -0.01 -0.14 16.66 2.25 0.04 -0.10 16 16 F -0.22 -3.65 15.31 2.25 0.03 -3.61 16 17 F -0.24 -3.64 15.32 2.25 0.03 -3.61 16 18 F -0.12 -1.82 15.32 2.25 0.03 -1.79 16 19 F -0.17 -2.79 15.31 2.25 0.03 -2.76 16 20 C -0.13 -1.15 8.62 -39.58 -0.34 -1.49 16 21 C 0.04 0.32 9.52 -39.58 -0.38 -0.06 16 22 C 0.14 2.42 6.27 -3.06 -0.02 2.40 16 23 H 0.08 1.60 8.14 -51.93 -0.42 1.17 16 24 H 0.08 1.29 8.14 -51.93 -0.42 0.87 16 25 H 0.07 1.36 8.04 -51.93 -0.42 0.94 16 26 H 0.07 0.82 8.14 -51.93 -0.42 0.40 16 27 H 0.07 0.65 8.14 -51.93 -0.42 0.22 16 28 H 0.19 0.80 7.62 -52.48 -0.40 0.40 16 29 H 0.19 1.26 7.40 -52.49 -0.39 0.88 16 30 H 0.19 1.43 7.40 -52.49 -0.39 1.04 16 31 H 0.19 1.26 7.62 -52.49 -0.40 0.87 16 32 H 0.08 1.42 7.41 -51.93 -0.38 1.04 16 33 H 0.07 1.20 8.14 -51.93 -0.42 0.78 16 LS Contribution 319.26 15.07 4.81 4.81 Total: -1.00 -40.82 319.26 -5.28 -46.10 By element: Atomic # 1 Polarization: 13.10 SS G_CDS: -4.49 Total: 8.61 kcal Atomic # 6 Polarization: 10.11 SS G_CDS: -2.10 Total: 8.01 kcal Atomic # 7 Polarization: -13.49 SS G_CDS: -0.41 Total: -13.90 kcal Atomic # 8 Polarization: -69.16 SS G_CDS: -2.63 Total: -71.78 kcal Atomic # 9 Polarization: -12.03 SS G_CDS: 0.18 Total: -11.86 kcal Atomic # 16 Polarization: 30.65 SS G_CDS: -0.64 Total: 30.01 kcal Total LS contribution 4.81 Total: 4.81 kcal Total: -40.82 -5.28 -46.10 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. REAL300008043830.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 258.105 kcal (2) G-P(sol) polarization free energy of solvation -40.819 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.286 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.279 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.098 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.007 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.15 seconds