Wall clock time and date at job start Mon Jan 13 2020 21:40:03 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 1.21926 * 1 3 3 O 1.21924 * 119.99948 * 2 1 4 4 C 1.50699 * 119.99883 * 179.73106 * 2 1 3 5 5 N 1.46496 * 110.45672 * 191.93891 * 4 2 1 6 6 S 1.65588 * 120.00400 * 63.27771 * 5 4 2 7 7 O 1.42100 * 106.40562 * 180.26352 * 6 5 4 8 8 O 1.42101 * 106.40453 * 313.18671 * 6 5 4 9 9 C 1.76207 * 107.21999 * 66.72599 * 6 5 4 10 10 C 1.38236 * 119.99639 * 261.76527 * 9 6 5 11 11 C 1.38230 * 119.99631 * 179.97438 * 10 9 6 12 12 C 1.38235 * 120.00300 * 359.97438 * 11 10 9 13 Xx 1.80996 * 120.00366 * 179.97438 * 12 11 10 14 13 F 9.41055 * 95.66658 * 128.58779 * 2 1 3 15 14 F 1.60998 * 90.00119 * 135.00392 * 13 12 11 16 15 F 1.61000 * 90.00223 * 315.00311 * 13 12 11 17 16 F 1.60998 * 90.00360 * 225.00176 * 13 12 11 18 17 F 1.60996 * 90.00039 * 45.00474 * 13 12 11 19 18 C 1.38233 * 119.99805 * 359.96017 * 12 11 10 20 19 C 1.38230 * 119.99966 * 81.48760 * 9 6 5 21 20 C 1.54512 * 110.50932 * 314.68940 * 4 2 1 22 21 C 1.54476 * 104.06686 * 118.64583 * 21 4 2 23 22 O 1.44430 * 104.80153 * 23.97679 * 22 21 4 24 23 C 1.44422 * 105.27511 * 319.48836 * 23 22 21 25 24 H 0.97006 * 119.99727 * 243.27713 * 5 4 2 26 25 H 1.07992 * 120.00277 * 359.97438 * 10 9 6 27 26 H 1.07995 * 120.00283 * 179.97438 * 11 10 9 28 27 H 1.08003 * 120.00285 * 180.02562 * 19 12 11 29 28 H 1.08000 * 119.99840 * 0.21238 * 20 9 6 30 29 H 1.09001 * 110.51014 * 237.29073 * 21 4 2 31 30 H 1.09001 * 110.51097 * 0.02562 * 21 4 2 32 31 H 1.08994 * 110.37688 * 142.80840 * 22 21 4 33 32 H 1.09000 * 110.37218 * 265.15028 * 22 21 4 34 33 H 1.09004 * 110.37658 * 281.68093 * 24 23 22 35 34 H 1.08998 * 110.37336 * 159.33958 * 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0061 5 7 3.3917 -1.0758 0.2890 6 16 3.8532 -0.4391 1.7463 7 8 5.2699 -0.3352 1.7083 8 8 2.9988 0.6703 1.9881 9 6 3.4751 -1.6369 2.9821 10 6 2.3117 -1.5249 3.7201 11 6 2.0149 -2.4648 4.6892 12 6 2.8812 -3.5171 4.9199 13 9 2.1484 -5.8408 7.3198 14 9 2.9052 -5.9261 5.1730 15 9 2.0806 -3.5689 7.2057 16 9 4.0104 -4.6764 6.7225 17 9 0.9754 -4.8186 5.6562 18 6 4.0439 -3.6298 4.1809 19 6 4.3391 -2.6916 3.2095 20 6 1.3620 -2.2779 1.0395 21 6 0.8936 -3.4811 0.1915 22 8 1.7116 -3.4349 -0.9979 23 6 1.8010 -2.0357 -1.3442 24 1 4.0610 -1.2969 -0.3774 25 1 1.6347 -0.7031 3.5397 26 1 1.1062 -2.3772 5.2662 27 1 4.7206 -4.4521 4.3608 28 1 5.2476 -2.7797 2.6321 29 1 2.1160 -2.5904 1.7620 30 1 0.5148 -1.8150 1.5457 31 1 1.0605 -4.4135 0.7308 32 1 -0.1597 -3.3752 -0.0682 33 1 0.8868 -1.7081 -1.8393 34 1 2.6650 -1.8576 -1.9844 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 REAL300007674045.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 21:40:03 Heat of formation + Delta-G solvation = 183.287782 kcal Electronic energy + Delta-G solvation = -35373.658324 eV Core-core repulsion = 29410.026763 eV Total energy + Delta-G solvation = -5963.631561 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 364.051 amu Computer time = 13.55 seconds Orbital eigenvalues (eV) -43.11877 -42.99254 -42.88740 -42.81808 -42.55211 -40.56712 -39.57747 -37.16452 -36.69415 -35.58238 -34.16111 -32.56733 -32.38883 -32.09885 -30.12371 -28.07990 -24.04124 -23.68513 -22.90615 -21.82838 -19.82425 -18.94419 -17.72636 -17.29805 -16.74065 -16.30496 -15.87539 -15.63007 -15.51134 -15.23114 -14.83729 -14.66023 -14.50670 -14.25761 -13.90007 -13.52025 -13.40835 -13.32210 -13.24793 -13.12475 -13.02060 -12.88775 -12.82748 -12.77937 -12.72755 -12.54889 -12.38580 -12.33323 -12.30481 -11.94431 -11.84185 -11.62295 -11.40581 -11.27347 -11.14364 -11.08216 -10.73896 -10.64850 -10.36726 -10.21678 -10.11303 -9.82296 -9.48278 -7.82196 -7.63972 -7.23755 -4.05394 -3.55734 -2.62892 -0.54681 0.02378 0.40291 2.15325 3.11383 3.24622 3.47879 3.70727 3.81612 4.07195 4.20640 4.51600 4.53699 4.54384 4.74018 4.87679 4.90129 4.99041 5.13365 5.22200 5.40472 5.42382 5.57367 5.79528 5.88491 5.90279 5.95563 6.08719 6.21997 6.49815 6.98580 7.24255 10.29744 10.65987 Molecular weight = 364.05amu Principal moments of inertia in cm(-1) A = 0.014196 B = 0.004191 C = 0.003838 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1971.886326 B = 6679.200725 C = 7293.211733 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 0.492 3.508 3 O -0.642 6.642 4 C 0.071 3.929 5 N -1.072 6.072 6 S 2.686 3.314 7 O -0.959 6.959 8 O -0.881 6.881 9 C -0.671 4.671 10 C 0.041 3.959 11 C -0.131 4.131 12 C 0.415 3.585 13 F -0.137 7.137 14 F -0.171 7.171 15 F -0.167 7.167 16 F -0.174 7.174 17 F -0.162 7.162 18 C -0.133 4.133 19 C 0.032 3.968 20 C -0.176 4.176 21 C 0.054 3.946 22 O -0.380 6.380 23 C 0.067 3.933 24 H 0.413 0.587 25 H 0.200 0.800 26 H 0.194 0.806 27 H 0.191 0.809 28 H 0.191 0.809 29 H 0.064 0.936 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 6.899 -7.305 3.570 10.663 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 0.322 3.678 3 O -0.553 6.553 4 C -0.020 4.020 5 N -0.833 5.833 6 S 2.765 3.235 7 O -0.949 6.949 8 O -0.870 6.870 9 C -0.748 4.748 10 C 0.023 3.977 11 C -0.149 4.149 12 C 0.409 3.591 13 F -0.137 7.137 14 F -0.170 7.170 15 F -0.166 7.166 16 F -0.172 7.172 17 F -0.160 7.160 18 C -0.151 4.151 19 C 0.014 3.986 20 C -0.215 4.215 21 C -0.023 4.023 22 O -0.299 6.299 23 C -0.011 4.011 24 H 0.248 0.752 25 H 0.217 0.783 26 H 0.211 0.789 27 H 0.208 0.792 28 H 0.207 0.793 29 H 0.083 0.917 30 H 0.119 0.881 31 H 0.104 0.896 32 H 0.085 0.915 33 H 0.098 0.902 34 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges 7.010 -6.268 3.775 10.134 hybrid contribution -0.180 -2.165 1.197 2.480 sum 6.831 -8.433 4.972 11.937 Atomic orbital electron populations 1.90702 1.16807 1.89166 1.63287 1.18046 0.86344 0.85235 0.78169 1.90750 1.73380 1.32098 1.59106 1.23659 0.79977 1.02785 0.95592 1.55093 1.13955 1.83196 1.31074 1.02906 0.73752 0.73690 0.73107 1.93589 1.29108 1.85499 1.86688 1.93810 1.66403 1.43112 1.83725 1.32628 1.03000 1.18313 1.20844 1.21531 0.94489 0.94859 0.86870 1.22120 1.03291 0.89643 0.99883 1.27235 0.94408 0.68685 0.68735 2.00000 1.78800 1.71271 1.63590 1.99921 1.97607 1.76378 1.43058 1.99921 1.93814 1.48404 1.74430 1.99920 1.55363 1.76670 1.85270 1.99922 1.63884 1.94775 1.57443 1.22035 0.95793 1.03391 0.93832 1.21234 0.98621 0.87318 0.91425 1.23793 1.01991 0.96670 0.99014 1.23300 0.95586 0.97658 0.85707 1.89035 1.71462 1.24949 1.44493 1.23447 1.02704 0.79978 0.94960 0.75158 0.78301 0.78925 0.79152 0.79252 0.91749 0.88080 0.89640 0.91470 0.90188 0.88902 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 281. 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 -20.45 17.20 -20.23 -0.35 -20.80 16 2 C 0.49 13.11 5.90 36.00 0.21 13.32 16 3 O -0.64 -19.28 14.80 -27.76 -0.41 -19.69 16 4 C 0.07 1.36 1.09 -131.40 -0.14 1.21 16 5 N -1.07 -17.07 5.24 0.88 0.00 -17.06 16 6 S 2.69 41.53 5.58 -107.50 -0.60 40.93 16 7 O -0.96 -14.99 17.52 -57.17 -1.00 -16.00 16 8 O -0.88 -18.16 13.45 -66.87 -0.90 -19.06 16 9 C -0.67 -7.37 3.60 -39.58 -0.14 -7.51 16 10 C 0.04 0.42 7.41 -39.58 -0.29 0.13 16 11 C -0.13 -1.27 8.62 -39.59 -0.34 -1.61 16 12 C 0.42 4.61 4.82 -39.58 -0.19 4.41 16 13 F -0.14 -2.66 16.66 2.25 0.04 -2.63 16 14 F -0.17 -2.76 15.31 2.25 0.03 -2.73 16 15 F -0.17 -2.74 15.31 2.25 0.03 -2.70 16 16 F -0.17 -2.79 15.31 2.25 0.03 -2.75 16 17 F -0.16 -2.67 15.31 2.25 0.03 -2.63 16 18 C -0.13 -1.12 8.62 -39.58 -0.34 -1.46 16 19 C 0.03 0.26 9.47 -39.58 -0.37 -0.12 16 20 C -0.18 -2.78 4.86 -25.16 -0.12 -2.90 16 21 C 0.05 0.80 7.63 37.93 0.29 1.09 16 22 O -0.38 -6.13 11.65 -35.23 -0.41 -6.54 16 23 C 0.07 1.16 6.85 37.94 0.26 1.42 16 24 H 0.41 5.34 8.41 -34.46 -0.29 5.05 16 25 H 0.20 2.07 7.46 -52.49 -0.39 1.68 16 26 H 0.19 1.59 7.40 -52.49 -0.39 1.20 16 27 H 0.19 1.27 7.40 -52.48 -0.39 0.88 16 28 H 0.19 0.96 7.82 -52.49 -0.41 0.55 16 29 H 0.06 0.80 3.93 -51.93 -0.20 0.60 16 30 H 0.10 1.71 7.30 -51.93 -0.38 1.34 16 31 H 0.09 1.03 8.14 -51.93 -0.42 0.61 16 32 H 0.07 1.01 8.14 -51.93 -0.42 0.58 16 33 H 0.08 1.51 7.82 -51.93 -0.41 1.11 16 34 H 0.09 1.37 7.75 -51.93 -0.40 0.97 16 LS Contribution 313.79 15.07 4.73 4.73 Total: -1.00 -40.33 313.79 -4.05 -44.39 By element: Atomic # 1 Polarization: 18.67 SS G_CDS: -4.11 Total: 14.56 kcal Atomic # 6 Polarization: 9.17 SS G_CDS: -1.19 Total: 7.99 kcal Atomic # 7 Polarization: -17.07 SS G_CDS: 0.00 Total: -17.06 kcal Atomic # 8 Polarization: -79.02 SS G_CDS: -3.07 Total: -82.09 kcal Atomic # 9 Polarization: -13.62 SS G_CDS: 0.18 Total: -13.44 kcal Atomic # 16 Polarization: 41.53 SS G_CDS: -0.60 Total: 40.93 kcal Total LS contribution 4.73 Total: 4.73 kcal Total: -40.33 -4.05 -44.39 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. REAL300007674045.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 227.678 kcal (2) G-P(sol) polarization free energy of solvation -40.335 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 187.343 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) -44.390 kcal (6) G-S(sol) free energy of system = (1) + (5) 183.288 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.56 seconds