Wall clock time and date at job start Mon Jan 13 2020 21:34:44 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 1.21918 * 1 3 3 O 1.21914 * 120.00416 * 2 1 4 4 C 1.50698 * 119.99575 * 179.72896 * 2 1 3 5 5 N 1.46500 * 112.84995 * 198.89527 * 4 2 1 6 6 S 1.65609 * 119.99924 * 59.29381 * 5 4 2 7 7 O 1.42094 * 106.39967 * 179.10597 * 6 5 4 8 8 O 1.42095 * 106.39782 * 312.02783 * 6 5 4 9 9 C 1.76197 * 107.21483 * 65.56586 * 6 5 4 10 10 C 1.38212 * 120.00092 * 270.27118 * 9 6 5 11 11 C 1.38263 * 120.00067 * 180.02562 * 10 9 6 12 12 C 1.38212 * 120.00099 * 359.97438 * 11 10 9 13 13 C 1.38256 * 119.99759 * 359.97438 * 12 11 10 14 Xx 1.81002 * 119.99776 * 179.97438 * 13 12 11 15 14 F 9.35757 * 116.97915 * 137.40361 * 2 1 3 16 15 F 1.61001 * 89.99846 * 314.99206 * 14 13 12 17 16 F 1.60999 * 90.00157 * 134.99704 * 14 13 12 18 17 F 1.60990 * 90.00280 * 44.99666 * 14 13 12 19 18 F 1.61006 * 89.99621 * 224.99406 * 14 13 12 20 19 C 1.38212 * 120.00437 * 359.80801 * 13 12 11 21 20 C 1.53781 * 113.61846 * 330.20376 * 4 2 1 22 21 C 1.53773 * 87.08450 * 139.98020 * 21 4 2 23 22 C 1.53775 * 87.08300 * 334.56972 * 22 21 4 24 23 H 0.97000 * 120.00608 * 239.29264 * 5 4 2 25 24 H 1.07996 * 119.99988 * 359.97438 * 10 9 6 26 25 H 1.08001 * 119.99694 * 179.97438 * 11 10 9 27 26 H 1.07995 * 120.00032 * 179.97438 * 12 11 10 28 27 H 1.07992 * 120.00526 * 180.02562 * 20 13 12 29 28 H 1.09002 * 113.61178 * 254.53461 * 21 4 2 30 29 H 1.08999 * 113.61163 * 25.43370 * 21 4 2 31 30 H 1.09003 * 113.61522 * 89.11576 * 22 21 4 32 31 H 1.08995 * 113.61742 * 220.01526 * 22 21 4 33 32 H 1.09000 * 113.61633 * 270.88129 * 23 22 21 34 33 H 1.09003 * 113.61915 * 139.98137 * 23 22 21 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 1.0558 0.0000 4 6 1.9726 -1.3051 0.0062 5 7 3.3632 -1.1572 0.4427 6 16 3.6989 -0.5483 1.9457 7 8 5.1142 -0.5508 2.0726 8 8 2.9077 0.6232 2.0898 9 6 3.0914 -1.7073 3.1256 10 6 1.7947 -1.6030 3.5924 11 6 1.3181 -2.5122 4.5186 12 6 2.1383 -3.5257 4.9773 13 6 3.4350 -3.6306 4.5096 14 9 5.4644 -6.1388 5.6442 15 9 4.0257 -4.6658 6.6185 16 9 4.9930 -5.2491 3.6032 17 9 3.3073 -6.0130 4.9294 18 9 5.7114 -3.9019 5.2922 19 6 3.9101 -2.7245 3.5803 20 6 1.2216 -2.4467 0.7117 21 6 1.7277 -3.3679 -0.4107 22 6 1.8175 -2.1122 -1.2937 23 1 4.0873 -1.4159 -0.1486 24 1 1.1540 -0.8108 3.2342 25 1 0.3050 -2.4304 4.8836 26 1 1.7661 -4.2356 5.7011 27 1 4.9229 -2.8067 3.2146 28 1 1.6249 -2.6930 1.6940 29 1 0.1391 -2.3193 0.7173 30 1 2.6953 -3.8230 -0.1991 31 1 0.9851 -4.0893 -0.7516 32 1 0.8980 -1.8933 -1.8364 33 1 2.7019 -2.0884 -1.9305 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. 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 REAL300007653633.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 21:34:44 Heat of formation + Delta-G solvation = 243.801701 kcal Electronic energy + Delta-G solvation = -32882.732399 eV Core-core repulsion = 27240.407111 eV Total energy + Delta-G solvation = -5642.325288 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 13.53 seconds Orbital eigenvalues (eV) -43.36101 -43.32015 -42.75234 -42.52720 -42.36679 -40.34721 -39.26466 -36.95772 -35.96755 -35.50390 -32.80948 -32.41962 -31.74912 -31.69171 -25.42006 -25.01884 -24.13091 -23.26224 -19.80717 -19.55726 -18.58610 -17.73384 -17.28335 -16.50535 -16.48460 -15.49778 -15.19196 -14.99623 -14.63428 -14.33309 -14.19321 -14.02314 -13.82274 -13.75848 -13.28725 -13.23139 -13.20166 -13.12947 -12.92828 -12.85317 -12.80296 -12.41605 -12.32919 -12.19947 -12.16804 -12.02190 -11.84457 -11.76743 -11.59169 -11.31123 -11.23469 -11.16901 -10.95415 -10.85596 -10.57234 -10.40910 -10.21825 -9.90416 -9.86694 -9.42949 -7.66713 -7.49877 -6.99092 -4.03474 -3.67926 -2.35944 -0.29215 0.06137 0.50045 2.32883 3.18703 3.43222 3.64480 3.91646 4.05727 4.14088 4.21733 4.67260 4.76516 4.86768 5.01115 5.03937 5.11398 5.19533 5.20965 5.36091 5.56953 5.84765 5.88794 5.98117 6.12581 6.28349 6.36235 6.42355 6.55848 6.90792 7.39151 10.46964 10.85126 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.016868 B = 0.004607 C = 0.004437 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1659.535846 B = 6075.863516 C = 6308.936203 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.690 6.690 2 C 0.494 3.506 3 O -0.650 6.650 4 C 0.071 3.929 5 N -1.064 6.064 6 S 2.685 3.315 7 O -0.959 6.959 8 O -0.878 6.878 9 C -0.631 4.631 10 C 0.006 3.994 11 C -0.085 4.085 12 C -0.063 4.063 13 C 0.339 3.661 14 F -0.018 7.018 15 F -0.245 7.245 16 F -0.216 7.216 17 F -0.127 7.127 18 F -0.171 7.171 19 C -0.016 4.016 20 C -0.148 4.148 21 C -0.140 4.140 22 C -0.113 4.113 23 H 0.413 0.587 24 H 0.186 0.814 25 H 0.186 0.814 26 H 0.182 0.818 27 H 0.189 0.811 28 H 0.052 0.948 29 H 0.109 0.891 30 H 0.075 0.925 31 H 0.065 0.935 32 H 0.096 0.904 33 H 0.066 0.934 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.520 -9.571 6.575 11.623 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 0.325 3.675 3 O -0.562 6.562 4 C -0.020 4.020 5 N -0.825 5.825 6 S 2.764 3.236 7 O -0.949 6.949 8 O -0.867 6.867 9 C -0.708 4.708 10 C -0.013 4.013 11 C -0.103 4.103 12 C -0.081 4.081 13 C 0.331 3.669 14 F -0.018 7.018 15 F -0.242 7.242 16 F -0.213 7.213 17 F -0.126 7.126 18 F -0.170 7.170 19 C -0.034 4.034 20 C -0.187 4.187 21 C -0.177 4.177 22 C -0.152 4.152 23 H 0.248 0.752 24 H 0.204 0.796 25 H 0.203 0.797 26 H 0.200 0.800 27 H 0.206 0.794 28 H 0.071 0.929 29 H 0.127 0.873 30 H 0.093 0.907 31 H 0.084 0.916 32 H 0.114 0.886 33 H 0.085 0.915 Dipole moment (debyes) X Y Z Total from point charges 0.558 -8.380 6.941 10.895 hybrid contribution 1.072 -2.344 0.440 2.615 sum 1.630 -10.724 7.382 13.120 Atomic orbital electron populations 1.90654 1.16936 1.89365 1.63638 1.18024 0.86212 0.85396 0.77867 1.90722 1.73515 1.32813 1.59151 1.23304 0.80102 1.01577 0.97042 1.54785 1.13484 1.83316 1.30942 1.02971 0.73679 0.73960 0.73003 1.93595 1.28603 1.86394 1.86277 1.93825 1.69767 1.38697 1.84445 1.32667 1.03420 1.13849 1.20904 1.21827 0.93061 0.96802 0.89579 1.21707 1.00402 0.90990 0.97238 1.22116 0.87308 0.98739 0.99964 1.26854 0.74419 0.69863 0.95783 1.99966 1.98983 1.06082 1.96720 1.99925 1.97518 1.75004 1.51793 1.99927 1.56749 1.92106 1.72469 1.99956 1.90821 1.95303 1.26528 1.99918 1.96584 1.23346 1.97105 1.21398 1.03420 0.86938 0.91647 1.23486 1.02627 0.95915 0.96658 1.22870 1.00857 0.96510 0.97511 1.22857 1.02640 0.94485 0.95194 0.75245 0.79644 0.79727 0.80038 0.79407 0.92945 0.87297 0.90673 0.91585 0.88579 0.91489 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 332. 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 -21.12 17.06 -20.22 -0.34 -21.47 16 2 C 0.49 13.77 6.43 36.00 0.23 14.00 16 3 O -0.65 -20.62 15.21 -27.60 -0.42 -21.04 16 4 C 0.07 1.42 1.28 -132.16 -0.17 1.25 16 5 N -1.06 -18.61 5.38 0.26 0.00 -18.61 16 6 S 2.68 47.07 5.72 -107.50 -0.61 46.46 16 7 O -0.96 -17.38 17.28 -57.17 -0.99 -18.37 16 8 O -0.88 -19.57 13.75 -66.69 -0.92 -20.49 16 9 C -0.63 -8.41 4.38 -39.58 -0.17 -8.59 16 10 C 0.01 0.06 7.24 -39.58 -0.29 -0.22 16 11 C -0.09 -0.64 10.05 -39.58 -0.40 -1.04 16 12 C -0.06 -0.56 8.62 -39.58 -0.34 -0.90 16 13 C 0.34 4.27 4.82 -39.58 -0.19 4.08 16 14 F -0.02 -0.32 16.66 2.25 0.04 -0.28 16 15 F -0.25 -4.10 15.32 2.25 0.03 -4.07 16 16 F -0.22 -3.75 15.30 2.25 0.03 -3.71 16 17 F -0.13 -1.98 15.31 2.25 0.03 -1.94 16 18 F -0.17 -3.05 15.32 2.25 0.03 -3.02 16 19 C -0.02 -0.20 8.10 -39.58 -0.32 -0.52 16 20 C -0.15 -2.40 6.77 -25.92 -0.18 -2.58 16 21 C -0.14 -1.97 7.99 -25.93 -0.21 -2.18 16 22 C -0.11 -1.92 7.34 -25.92 -0.19 -2.11 16 23 H 0.41 5.99 8.76 -34.47 -0.30 5.68 16 24 H 0.19 2.26 7.62 -52.49 -0.40 1.86 16 25 H 0.19 0.62 8.06 -52.49 -0.42 0.20 16 26 H 0.18 1.24 7.40 -52.49 -0.39 0.85 16 27 H 0.19 2.41 6.96 -52.49 -0.37 2.05 16 28 H 0.05 0.70 4.11 -51.93 -0.21 0.49 16 29 H 0.11 1.90 7.44 -51.93 -0.39 1.52 16 30 H 0.07 0.94 8.14 -51.93 -0.42 0.52 16 31 H 0.07 0.83 8.14 -51.93 -0.42 0.41 16 32 H 0.10 1.74 8.09 -51.93 -0.42 1.32 16 33 H 0.07 1.00 8.09 -51.93 -0.42 0.58 16 LS Contribution 308.14 15.07 4.64 4.64 Total: -1.00 -40.37 308.14 -4.85 -45.22 By element: Atomic # 1 Polarization: 19.64 SS G_CDS: -4.16 Total: 15.48 kcal Atomic # 6 Polarization: 3.42 SS G_CDS: -2.22 Total: 1.20 kcal Atomic # 7 Polarization: -18.61 SS G_CDS: 0.00 Total: -18.61 kcal Atomic # 8 Polarization: -78.69 SS G_CDS: -2.67 Total: -81.36 kcal Atomic # 9 Polarization: -13.20 SS G_CDS: 0.18 Total: -13.02 kcal Atomic # 16 Polarization: 47.07 SS G_CDS: -0.61 Total: 46.46 kcal Total LS contribution 4.64 Total: 4.64 kcal Total: -40.37 -4.85 -45.22 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. REAL300007653633.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 289.020 kcal (2) G-P(sol) polarization free energy of solvation -40.369 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 248.651 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.850 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.218 kcal (6) G-S(sol) free energy of system = (1) + (5) 243.802 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.53 seconds