Wall clock time and date at job start Mon Jan 13 2020 21:19:23 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 1.53302 * 109.51141 * 245.25267 * 4 2 1 6 6 N 1.47154 * 108.38509 * 172.22219 * 5 4 2 7 7 S 1.65595 * 120.98130 * 129.48676 * 6 5 4 8 8 O 1.42105 * 106.40324 * 203.54066 * 7 6 5 9 9 O 1.42096 * 106.40161 * 336.45852 * 7 6 5 10 10 C 1.76202 * 107.21839 * 90.00263 * 7 6 5 11 11 C 1.38205 * 119.99679 * 270.27124 * 10 7 6 12 12 C 1.38262 * 120.00001 * 179.97438 * 11 10 7 13 13 C 1.38216 * 119.99886 * 359.97438 * 12 11 10 14 14 C 1.38255 * 119.99539 * 359.97438 * 13 12 11 15 Xx 1.81004 * 119.99665 * 179.97438 * 14 13 12 16 15 F 9.79902 * 127.18060 * 118.09516 * 4 1 2 17 16 F 1.61008 * 89.99989 * 315.00080 * 15 14 13 18 17 F 1.60995 * 90.00136 * 135.00040 * 15 14 13 19 18 F 1.61000 * 89.99962 * 45.00079 * 15 14 13 20 19 F 1.60999 * 90.00162 * 225.00565 * 15 14 13 21 20 C 1.38206 * 120.00583 * 359.81706 * 14 13 12 22 21 C 1.47154 * 118.03396 * 309.46724 * 6 5 4 23 22 C 1.53293 * 108.38953 * 50.53405 * 22 6 5 24 23 O 1.42963 * 109.22224 * 307.69800 * 23 22 6 25 24 H 1.09000 * 109.52049 * 125.10101 * 4 2 1 26 25 H 1.08995 * 109.68379 * 291.94530 * 5 4 2 27 26 H 1.09004 * 109.68002 * 52.50223 * 5 4 2 28 27 H 1.07999 * 120.00492 * 359.97438 * 11 10 7 29 28 H 1.08001 * 120.00029 * 179.97438 * 12 11 10 30 29 H 1.07995 * 119.99839 * 179.97438 * 13 12 11 31 30 H 1.08006 * 120.00469 * 179.97438 * 21 14 13 32 31 H 1.09004 * 109.68415 * 170.25830 * 22 6 5 33 32 H 1.09004 * 109.68218 * 290.80958 * 22 6 5 34 33 H 1.09004 * 109.51231 * 67.61592 * 23 22 6 35 34 H 1.08997 * 109.51516 * 187.77158 * 23 22 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 2.7527 -1.4397 1.3191 6 7 3.3248 -2.7940 1.3822 7 16 4.9293 -3.0267 1.7195 8 8 5.2730 -4.2953 1.1793 9 8 5.5935 -1.8231 1.3600 10 6 5.0784 -3.1740 3.4690 11 6 5.2848 -2.0471 4.2422 12 6 5.4013 -2.1626 5.6150 13 6 5.3108 -3.4048 6.2142 14 6 5.1033 -4.5318 5.4408 15 9 4.8834 -7.6061 6.9231 16 9 6.2656 -5.8112 7.1381 17 9 3.7056 -6.5062 5.3128 18 9 4.0146 -5.5445 7.3533 19 9 5.9566 -6.7729 5.0976 20 6 4.9826 -4.4159 4.0689 21 6 2.4289 -3.9354 1.1371 22 6 1.6649 -3.6791 -0.1669 23 8 1.0491 -2.3904 -0.1061 24 1 2.6665 -1.3289 -0.8343 25 1 3.5537 -0.7011 1.3477 26 1 2.0802 -1.2856 2.1630 27 1 5.3551 -1.0764 3.7741 28 1 5.5630 -1.2821 6.2192 29 1 5.4023 -3.4950 7.2865 30 1 4.8209 -5.2964 3.4647 31 1 3.0156 -4.8495 1.0452 32 1 1.7239 -4.0325 1.9627 33 1 2.3580 -3.7121 -1.0075 34 1 0.8983 -4.4432 -0.2959 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 REAL300007641593.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 21:19:23 Heat of formation + Delta-G solvation = 179.578302 kcal Electronic energy + Delta-G solvation = -34317.811891 eV Core-core repulsion = 28354.019476 eV Total energy + Delta-G solvation = -5963.792416 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 13.53 seconds Orbital eigenvalues (eV) -43.62697 -43.55505 -42.95786 -42.66956 -42.63831 -40.54321 -39.07889 -37.74695 -36.73964 -36.27963 -34.62496 -32.72880 -32.35386 -32.04222 -30.98770 -26.98454 -24.50905 -24.31116 -23.57760 -21.70736 -19.48978 -18.52751 -18.42353 -17.70485 -17.02704 -16.96271 -16.10613 -15.65947 -15.36359 -14.98384 -14.83310 -14.74227 -14.62259 -14.42472 -14.31269 -14.03602 -13.99624 -13.54742 -13.47120 -13.34471 -13.23564 -13.09168 -13.05803 -12.83210 -12.67552 -12.63123 -12.53114 -12.50492 -12.44580 -12.41634 -12.31976 -12.24869 -11.78291 -11.70472 -11.47318 -11.21255 -11.10967 -10.76384 -10.42111 -10.28954 -10.12036 -10.00043 -8.68143 -7.81874 -7.68959 -7.25076 -4.22262 -3.91026 -2.61881 -0.64298 -0.24868 -0.14156 1.98170 2.51211 3.12729 3.22942 3.31500 3.74119 3.78422 3.85793 4.18171 4.32406 4.46966 4.65763 4.66425 4.87526 4.90473 4.94497 5.17043 5.21383 5.27323 5.35321 5.63418 5.77731 5.84614 5.92757 5.98591 6.25303 6.55483 6.60007 7.79661 10.30728 10.74610 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.015463 B = 0.003392 C = 0.003284 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1810.359583 B = 8252.572908 C = 8523.926040 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.666 6.666 2 C 0.507 3.493 3 O -0.685 6.685 4 C 0.016 3.984 5 C 0.103 3.897 6 N -0.988 5.988 7 S 2.684 3.316 8 O -0.937 6.937 9 O -0.925 6.925 10 C -0.634 4.634 11 C -0.003 4.003 12 C -0.083 4.083 13 C -0.061 4.061 14 C 0.339 3.661 15 F -0.001 7.001 16 F -0.182 7.182 17 F -0.116 7.116 18 F -0.230 7.230 19 F -0.227 7.227 20 C -0.014 4.014 21 C 0.078 3.922 22 C 0.044 3.956 23 O -0.344 6.344 24 H 0.060 0.940 25 H 0.108 0.892 26 H 0.080 0.920 27 H 0.183 0.817 28 H 0.185 0.815 29 H 0.186 0.814 30 H 0.189 0.811 31 H 0.099 0.901 32 H 0.081 0.919 33 H 0.051 0.949 34 H 0.103 0.897 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.657 -9.082 11.917 18.984 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 -0.579 6.579 2 C 0.339 3.661 3 O -0.602 6.602 4 C -0.046 4.046 5 C -0.021 4.021 6 N -0.830 5.830 7 S 2.768 3.232 8 O -0.927 6.927 9 O -0.915 6.915 10 C -0.713 4.713 11 C -0.022 4.022 12 C -0.101 4.101 13 C -0.079 4.079 14 C 0.330 3.670 15 F -0.001 7.001 16 F -0.180 7.180 17 F -0.115 7.115 18 F -0.226 7.226 19 F -0.224 7.224 20 C -0.033 4.033 21 C -0.047 4.047 22 C -0.036 4.036 23 O -0.261 6.261 24 H 0.078 0.922 25 H 0.127 0.873 26 H 0.098 0.902 27 H 0.200 0.800 28 H 0.203 0.797 29 H 0.203 0.797 30 H 0.206 0.794 31 H 0.118 0.882 32 H 0.100 0.900 33 H 0.069 0.931 34 H 0.121 0.879 Dipole moment (debyes) X Y Z Total from point charges 11.931 -8.737 11.397 18.670 hybrid contribution 0.273 -1.813 1.500 2.369 sum 12.204 -10.550 12.896 20.653 Atomic orbital electron populations 1.90677 1.17358 1.89591 1.60314 1.17775 0.86496 0.84529 0.77251 1.90717 1.74111 1.32048 1.63306 1.24175 0.93273 0.92678 0.94520 1.22208 0.99286 0.79818 1.00826 1.57864 1.27328 1.14400 1.83438 1.02885 0.73137 0.74250 0.72898 1.93623 1.81842 1.42268 1.74975 1.93665 1.71909 1.46114 1.79810 1.32315 1.14904 0.94530 1.29576 1.21701 0.87168 0.99417 0.93895 1.21705 0.99584 0.94026 0.94756 1.22131 0.94459 0.86225 1.05062 1.26755 1.09171 0.47639 0.83390 1.99968 1.73333 1.27588 1.99179 1.99916 1.77691 1.42636 1.97782 1.99956 1.67883 1.87281 1.56386 1.99926 1.98605 1.88667 1.35443 1.99925 1.33102 1.94265 1.95067 1.21399 0.92682 0.98898 0.90272 1.22365 0.93990 0.87645 1.00715 1.22875 0.97475 0.88567 0.94652 1.88235 1.31815 1.12304 1.93769 0.92204 0.87345 0.90214 0.80011 0.79746 0.79724 0.79405 0.88247 0.90049 0.93098 0.87927 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 265. 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 -22.87 17.41 -26.61 -0.46 -23.34 16 2 C 0.51 15.57 7.41 36.00 0.27 15.84 16 3 O -0.69 -22.58 17.96 -20.23 -0.36 -22.94 16 4 C 0.02 0.37 3.27 -27.73 -0.09 0.28 16 5 C 0.10 1.83 5.95 -3.53 -0.02 1.81 16 6 N -0.99 -13.60 3.34 -113.05 -0.38 -13.98 16 7 S 2.68 32.07 5.75 -107.50 -0.62 31.45 16 8 O -0.94 -12.52 15.90 -57.17 -0.91 -13.43 16 9 O -0.92 -13.07 15.91 -57.17 -0.91 -13.98 16 10 C -0.63 -5.50 5.97 -39.59 -0.24 -5.73 16 11 C 0.00 -0.02 9.52 -39.58 -0.38 -0.40 16 12 C -0.08 -0.32 10.05 -39.58 -0.40 -0.71 16 13 C -0.06 -0.38 8.62 -39.58 -0.34 -0.72 16 14 C 0.34 3.34 4.82 -39.59 -0.19 3.15 16 15 F 0.00 -0.01 16.66 2.25 0.04 0.02 16 16 F -0.18 -2.61 15.31 2.25 0.03 -2.58 16 17 F -0.12 -1.68 15.31 2.25 0.03 -1.65 16 18 F -0.23 -3.35 15.32 2.25 0.03 -3.32 16 19 F -0.23 -3.53 15.31 2.25 0.03 -3.50 16 20 C -0.01 -0.13 8.10 -39.59 -0.32 -0.45 16 21 C 0.08 0.97 6.71 -3.53 -0.02 0.95 16 22 C 0.04 0.66 6.98 37.31 0.26 0.92 16 23 O -0.34 -7.55 9.92 -55.00 -0.55 -8.10 16 24 H 0.06 1.34 8.14 -51.93 -0.42 0.92 16 25 H 0.11 1.86 6.94 -51.93 -0.36 1.50 16 26 H 0.08 1.37 8.14 -51.93 -0.42 0.95 16 27 H 0.18 0.81 7.62 -52.49 -0.40 0.41 16 28 H 0.19 -0.03 8.06 -52.49 -0.42 -0.46 16 29 H 0.19 0.87 7.40 -52.49 -0.39 0.48 16 30 H 0.19 1.73 6.96 -52.48 -0.37 1.36 16 31 H 0.10 0.99 6.95 -51.93 -0.36 0.63 16 32 H 0.08 0.91 8.14 -51.93 -0.42 0.49 16 33 H 0.05 0.73 8.14 -51.93 -0.42 0.31 16 34 H 0.10 1.26 8.14 -51.93 -0.42 0.83 16 LS Contribution 326.14 15.07 4.91 4.91 Total: -1.00 -43.08 326.14 -4.98 -48.06 By element: Atomic # 1 Polarization: 11.83 SS G_CDS: -4.41 Total: 7.42 kcal Atomic # 6 Polarization: 16.41 SS G_CDS: -1.47 Total: 14.93 kcal Atomic # 7 Polarization: -13.60 SS G_CDS: -0.38 Total: -13.98 kcal Atomic # 8 Polarization: -78.60 SS G_CDS: -3.19 Total: -81.79 kcal Atomic # 9 Polarization: -11.19 SS G_CDS: 0.18 Total: -11.02 kcal Atomic # 16 Polarization: 32.07 SS G_CDS: -0.62 Total: 31.45 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -43.08 -4.98 -48.06 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. REAL300007641593.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 227.641 kcal (2) G-P(sol) polarization free energy of solvation -43.084 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 184.558 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.979 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.063 kcal (6) G-S(sol) free energy of system = (1) + (5) 179.578 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.53 seconds