Wall clock time and date at job start Mon Jan 13 2020 21:38:41 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 1.21928 * 1 3 3 O 1.21924 * 119.99557 * 2 1 4 4 C 1.50690 * 120.00364 * 179.72596 * 2 1 3 5 5 N 1.46496 * 110.46150 * 191.94031 * 4 2 1 6 6 S 1.65595 * 119.99954 * 63.27658 * 5 4 2 7 7 O 1.42100 * 106.40433 * 180.26674 * 6 5 4 8 8 O 1.42101 * 106.40690 * 313.19066 * 6 5 4 9 9 C 1.76207 * 107.21864 * 66.73043 * 6 5 4 10 10 C 1.38207 * 119.99823 * 261.76505 * 9 6 5 11 11 C 1.38261 * 120.00049 * 179.97438 * 10 9 6 12 12 C 1.38211 * 119.99567 * 359.97438 * 11 10 9 13 13 C 1.38253 * 120.00186 * 359.97438 * 12 11 10 14 Xx 1.81003 * 119.99853 * 179.97438 * 13 12 11 15 14 F 9.28048 * 122.38280 * 142.65177 * 2 1 3 16 15 F 1.60996 * 90.00244 * 315.00098 * 14 13 12 17 16 F 1.61002 * 89.99995 * 134.99971 * 14 13 12 18 17 F 1.61006 * 90.00036 * 45.00512 * 14 13 12 19 18 F 1.60998 * 89.99832 * 224.99988 * 14 13 12 20 19 C 1.38213 * 120.00444 * 359.81593 * 13 12 11 21 20 C 1.54512 * 110.51008 * 314.69412 * 4 2 1 22 21 C 1.54479 * 104.06537 * 118.64863 * 21 4 2 23 22 O 1.44424 * 104.80182 * 23.97297 * 22 21 4 24 23 C 1.44422 * 105.27842 * 319.49248 * 23 22 21 25 24 H 0.97000 * 120.00300 * 243.28499 * 5 4 2 26 25 H 1.08004 * 120.00497 * 359.97390 * 10 9 6 27 26 H 1.07996 * 119.99805 * 179.97438 * 11 10 9 28 27 H 1.08001 * 119.99803 * 179.97438 * 12 11 10 29 28 H 1.07995 * 120.00714 * 179.97438 * 20 13 12 30 29 H 1.09001 * 110.51014 * 237.28855 * 21 4 2 31 30 H 1.08996 * 110.51775 * 359.97438 * 21 4 2 32 31 H 1.08994 * 110.37861 * 142.80895 * 22 21 4 33 32 H 1.09010 * 110.36812 * 265.14747 * 22 21 4 34 33 H 1.09003 * 110.37318 * 281.67760 * 24 23 22 35 34 H 1.08998 * 110.37336 * 159.34041 * 24 23 22 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0062 5 7 3.3918 -1.0756 0.2891 6 16 3.8531 -0.4387 1.7464 7 8 5.2698 -0.3348 1.7085 8 8 2.9986 0.6706 1.9882 9 6 3.4751 -1.6366 2.9822 10 6 2.3119 -1.5247 3.7201 11 6 2.0150 -2.4648 4.6895 12 6 2.8813 -3.5168 4.9201 13 6 4.0444 -3.6292 4.1812 14 9 6.1897 -6.2303 4.7545 15 9 5.0378 -4.7744 6.0707 16 9 5.3206 -5.2387 2.8970 17 9 3.9328 -6.0251 4.5217 18 9 6.4254 -3.9880 4.4459 19 6 4.3391 -2.6918 3.2093 20 6 1.3621 -2.2778 1.0397 21 6 0.8939 -3.4811 0.1915 22 8 1.7120 -3.4348 -0.9978 23 6 1.8013 -2.0356 -1.3440 24 1 4.0611 -1.2966 -0.3772 25 1 1.6347 -0.7029 3.5396 26 1 1.1062 -2.3772 5.2663 27 1 2.6496 -4.2509 5.6776 28 1 5.2478 -2.7794 2.6323 29 1 2.1161 -2.5902 1.7622 30 1 0.5154 -1.8148 1.5464 31 1 1.0609 -4.4134 0.7309 32 1 -0.1595 -3.3753 -0.0682 33 1 0.8871 -1.7081 -1.8392 34 1 2.6653 -1.8575 -1.9842 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 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 REAL300007674044.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 21:38:41 Heat of formation + Delta-G solvation = 184.080806 kcal Electronic energy + Delta-G solvation = -35714.016861 eV Core-core repulsion = 29750.419688 eV Total energy + Delta-G solvation = -5963.597173 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 38.54 seconds Orbital eigenvalues (eV) -43.07719 -42.93362 -42.84966 -42.75368 -42.49665 -40.56094 -39.56312 -37.14848 -36.68347 -35.58303 -34.14704 -32.67484 -32.40258 -31.93972 -30.10946 -28.06128 -24.35143 -23.44433 -22.89335 -21.82042 -19.63424 -18.68883 -17.91382 -17.28917 -16.78908 -16.64750 -16.24065 -15.63101 -15.34053 -15.17774 -14.68860 -14.52487 -14.26936 -14.09459 -13.85074 -13.47429 -13.40632 -13.27113 -13.17236 -13.10440 -13.05458 -12.98293 -12.83765 -12.76740 -12.55491 -12.52339 -12.41609 -12.32430 -12.28059 -11.92468 -11.80535 -11.62170 -11.39817 -11.26851 -11.13411 -11.05152 -10.72985 -10.59201 -10.35923 -10.23721 -10.03792 -9.80609 -9.46057 -7.82503 -7.64430 -7.23620 -4.00035 -3.50600 -2.56981 -0.42819 -0.09278 0.40544 2.19131 3.07900 3.27404 3.52037 3.82010 3.93199 4.00100 4.07933 4.22828 4.54546 4.63869 4.74673 4.88456 5.00144 5.07404 5.13962 5.21892 5.41512 5.43480 5.59063 5.79258 5.88540 5.90853 5.96739 6.09546 6.23065 6.50721 7.00972 7.27155 10.29032 10.65908 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.014271 B = 0.004538 C = 0.004223 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1961.522804 B = 6169.169265 C = 6629.175607 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.492 3.508 3 O -0.642 6.642 4 C 0.071 3.929 5 N -1.071 6.071 6 S 2.683 3.317 7 O -0.954 6.954 8 O -0.876 6.876 9 C -0.626 4.626 10 C -0.003 4.003 11 C -0.081 4.081 12 C -0.066 4.066 13 C 0.352 3.648 14 F -0.137 7.137 15 F -0.179 7.179 16 F -0.158 7.158 17 F -0.176 7.176 18 F -0.159 7.159 19 C -0.018 4.018 20 C -0.175 4.175 21 C 0.055 3.945 22 O -0.380 6.380 23 C 0.067 3.933 24 H 0.415 0.585 25 H 0.189 0.811 26 H 0.188 0.812 27 H 0.190 0.810 28 H 0.193 0.807 29 H 0.063 0.937 30 H 0.101 0.899 31 H 0.085 0.915 32 H 0.067 0.933 33 H 0.080 0.920 34 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.136 -6.559 7.822 10.209 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 0.323 3.677 3 O -0.553 6.553 4 C -0.020 4.020 5 N -0.833 5.833 6 S 2.761 3.239 7 O -0.944 6.944 8 O -0.865 6.865 9 C -0.702 4.702 10 C -0.021 4.021 11 C -0.099 4.099 12 C -0.084 4.084 13 C 0.345 3.655 14 F -0.137 7.137 15 F -0.177 7.177 16 F -0.156 7.156 17 F -0.175 7.175 18 F -0.157 7.157 19 C -0.036 4.036 20 C -0.214 4.214 21 C -0.022 4.022 22 O -0.299 6.299 23 C -0.011 4.011 24 H 0.250 0.750 25 H 0.206 0.794 26 H 0.205 0.795 27 H 0.207 0.793 28 H 0.210 0.790 29 H 0.082 0.918 30 H 0.120 0.880 31 H 0.103 0.897 32 H 0.085 0.915 33 H 0.099 0.901 34 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges 0.227 -5.525 8.045 9.762 hybrid contribution 1.126 -2.294 0.373 2.583 sum 1.353 -7.819 8.418 11.568 Atomic orbital electron populations 1.90694 1.16782 1.89185 1.63373 1.18034 0.86325 0.85215 0.78138 1.90751 1.73394 1.32107 1.59052 1.23661 0.79963 1.02768 0.95647 1.55097 1.14029 1.83107 1.31050 1.03112 0.73890 0.73671 0.73179 1.93609 1.28977 1.85319 1.86493 1.93821 1.66573 1.42341 1.83777 1.32803 1.02022 1.13476 1.21908 1.21878 0.93262 0.97863 0.89122 1.21723 0.98948 0.90184 0.99026 1.22185 0.87447 0.99271 0.99475 1.26910 0.74625 0.63047 1.00898 2.00000 1.82693 1.69645 1.61397 1.99919 1.98347 1.71697 1.47758 1.99922 1.85459 1.92802 1.37416 1.99920 1.54308 1.80621 1.82613 1.99921 1.77751 1.50696 1.87332 1.21468 1.01451 0.86689 0.94004 1.23786 1.01915 0.96671 0.99043 1.23298 0.95510 0.97633 0.85800 1.89050 1.71447 1.24932 1.44431 1.23453 1.02727 0.79975 0.94970 0.75007 0.79385 0.79476 0.79330 0.79044 0.91840 0.88048 0.89692 0.91478 0.90147 0.88873 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 867. 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 -20.33 17.20 -20.23 -0.35 -20.68 16 2 C 0.49 13.18 5.90 36.00 0.21 13.39 16 3 O -0.64 -19.39 14.80 -27.76 -0.41 -19.80 16 4 C 0.07 1.39 1.09 -131.41 -0.14 1.25 16 5 N -1.07 -18.36 5.24 0.87 0.00 -18.36 16 6 S 2.68 44.80 5.58 -107.50 -0.60 44.20 16 7 O -0.95 -16.76 17.52 -57.17 -1.00 -17.76 16 8 O -0.88 -18.38 13.45 -66.87 -0.90 -19.28 16 9 C -0.63 -7.64 3.60 -39.58 -0.14 -7.78 16 10 C 0.00 -0.03 7.41 -39.58 -0.29 -0.32 16 11 C -0.08 -0.48 10.05 -39.58 -0.40 -0.88 16 12 C -0.07 -0.52 8.62 -39.59 -0.34 -0.86 16 13 C 0.35 4.18 4.82 -39.58 -0.19 3.99 16 14 F -0.14 -2.77 16.66 2.25 0.04 -2.73 16 15 F -0.18 -2.93 15.31 2.25 0.03 -2.90 16 16 F -0.16 -2.79 15.31 2.25 0.03 -2.76 16 17 F -0.18 -2.91 15.32 2.25 0.03 -2.87 16 18 F -0.16 -2.81 15.31 2.25 0.03 -2.77 16 19 C -0.02 -0.21 8.04 -39.58 -0.32 -0.53 16 20 C -0.18 -2.78 4.86 -25.16 -0.12 -2.90 16 21 C 0.05 0.81 7.63 37.93 0.29 1.10 16 22 O -0.38 -6.42 11.65 -35.23 -0.41 -6.83 16 23 C 0.07 1.20 6.84 37.93 0.26 1.46 16 24 H 0.41 5.99 8.41 -34.46 -0.29 5.70 16 25 H 0.19 1.79 7.46 -52.48 -0.39 1.40 16 26 H 0.19 0.30 8.06 -52.49 -0.42 -0.12 16 27 H 0.19 1.10 7.40 -52.49 -0.39 0.71 16 28 H 0.19 2.27 7.17 -52.49 -0.38 1.90 16 29 H 0.06 0.82 3.93 -51.93 -0.20 0.61 16 30 H 0.10 1.66 7.30 -51.93 -0.38 1.28 16 31 H 0.08 1.04 8.14 -51.93 -0.42 0.61 16 32 H 0.07 0.99 8.14 -51.92 -0.42 0.56 16 33 H 0.08 1.54 7.82 -51.93 -0.41 1.14 16 34 H 0.09 1.46 7.75 -51.93 -0.40 1.05 16 LS Contribution 313.79 15.07 4.73 4.73 Total: -1.00 -40.97 313.79 -4.05 -45.03 By element: Atomic # 1 Polarization: 18.96 SS G_CDS: -4.11 Total: 14.86 kcal Atomic # 6 Polarization: 9.10 SS G_CDS: -1.19 Total: 7.91 kcal Atomic # 7 Polarization: -18.36 SS G_CDS: 0.00 Total: -18.36 kcal Atomic # 8 Polarization: -81.27 SS G_CDS: -3.07 Total: -84.34 kcal Atomic # 9 Polarization: -14.20 SS G_CDS: 0.18 Total: -14.03 kcal Atomic # 16 Polarization: 44.80 SS G_CDS: -0.60 Total: 44.20 kcal Total LS contribution 4.73 Total: 4.73 kcal Total: -40.97 -4.05 -45.03 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. REAL300007674044.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 229.109 kcal (2) G-P(sol) polarization free energy of solvation -40.973 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 188.136 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.055 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.028 kcal (6) G-S(sol) free energy of system = (1) + (5) 184.081 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.54 seconds