Wall clock time and date at job start Mon Jan 13 2020 19:58:38 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 1.54335 * 109.88222 * 272.19102 * 4 2 1 6 6 C 1.55156 * 102.94246 * 141.60783 * 5 4 2 7 7 C 1.54910 * 101.58201 * 324.49685 * 6 5 4 8 8 N 1.47022 * 109.88458 * 29.99475 * 4 2 1 9 9 S 1.65603 * 125.64575 * 61.62321 * 8 4 2 10 10 O 1.42102 * 106.39864 * 23.54187 * 9 8 4 11 11 O 1.42097 * 106.40209 * 156.46312 * 9 8 4 12 12 C 1.76199 * 107.21954 * 270.00404 * 9 8 4 13 13 C 1.38241 * 119.99708 * 270.27283 * 12 9 8 14 14 C 1.38230 * 119.99711 * 179.97438 * 13 12 9 15 15 C 1.38236 * 120.00208 * 359.97438 * 14 13 12 16 Xx 1.81002 * 119.99917 * 179.97438 * 15 14 13 17 16 F 8.09768 * 20.76704 * 297.23670 * 2 1 3 18 17 F 1.61010 * 89.99849 * 135.00149 * 16 15 14 19 18 F 1.60997 * 90.00307 * 315.00234 * 16 15 14 20 19 F 1.61002 * 90.00298 * 225.00083 * 16 15 14 21 20 F 1.60997 * 89.99868 * 45.00332 * 16 15 14 22 21 C 1.38235 * 119.99972 * 359.95654 * 15 14 13 23 22 C 1.38229 * 120.00412 * 89.99843 * 12 9 8 24 23 H 1.09003 * 109.87946 * 151.01508 * 4 2 1 25 24 H 1.09001 * 110.71839 * 259.97300 * 5 4 2 26 25 H 1.09003 * 110.71275 * 23.24368 * 5 4 2 27 26 H 1.08997 * 111.00713 * 82.57095 * 6 5 4 28 27 H 1.09002 * 111.00064 * 206.42742 * 6 5 4 29 28 H 1.09000 * 110.36313 * 155.84674 * 7 6 5 30 29 H 1.08995 * 110.37004 * 278.17403 * 7 6 5 31 30 H 1.07991 * 119.99954 * 359.97438 * 13 12 9 32 31 H 1.08006 * 119.99852 * 179.97438 * 14 13 12 33 32 H 1.07998 * 119.99812 * 180.02562 * 22 15 14 34 33 H 1.08008 * 119.99987 * 0.20453 * 23 12 9 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 2.1872 -1.7804 1.4587 6 6 1.9936 -3.3163 1.3538 7 6 0.8819 -3.4169 0.2797 8 7 1.1860 -2.3400 -0.6802 9 16 0.7181 -2.3022 -2.2683 10 8 1.6342 -1.4453 -2.9361 11 8 0.4943 -3.6517 -2.6529 12 6 -0.8496 -1.5003 -2.3313 13 6 -2.0104 -2.2419 -2.2147 14 6 -3.2402 -1.6128 -2.2635 15 6 -3.3094 -0.2420 -2.4285 16 9 -6.3523 1.3140 -2.5528 17 9 -4.3759 1.7233 -1.4966 18 9 -5.4638 -0.5600 -3.4896 19 9 -4.4257 1.4488 -3.7564 20 9 -5.4140 -0.2855 -1.2299 21 6 -2.1486 0.4997 -2.5437 22 6 -0.9187 -0.1291 -2.4916 23 1 2.9347 -1.1799 -0.4912 24 1 3.1951 -1.5410 1.7980 25 1 1.4415 -1.3420 2.1219 26 1 2.9083 -3.8033 1.0161 27 1 1.6582 -3.7335 2.3033 28 1 0.9191 -4.3875 -0.2149 29 1 -0.0973 -3.2574 0.7310 30 1 -1.9563 -3.3127 -2.0854 31 1 -4.1472 -2.1922 -2.1728 32 1 -2.2026 1.5706 -2.6721 33 1 -0.0117 0.4505 -2.5816 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 REAL300007562067.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 19:58:38 Heat of formation + Delta-G solvation = 214.172695 kcal Electronic energy + Delta-G solvation = -32545.805008 eV Core-core repulsion = 26902.194910 eV Total energy + Delta-G solvation = -5643.610098 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 348.051 amu Computer time = 9.60 seconds Orbital eigenvalues (eV) -43.08954 -42.99094 -42.48507 -42.20263 -42.15431 -39.82620 -38.72856 -37.24031 -36.27778 -35.80972 -32.60285 -31.84457 -31.50954 -30.65799 -28.74665 -23.49611 -23.23044 -22.72102 -21.13766 -19.61324 -18.64452 -17.85325 -16.95111 -16.35600 -15.81579 -15.39921 -15.14142 -14.88279 -14.24799 -14.13770 -14.04267 -13.84086 -13.80101 -13.48452 -13.44530 -13.19038 -13.10572 -12.89094 -12.87950 -12.77811 -12.55237 -12.33380 -12.12257 -12.09774 -12.06172 -12.01171 -11.97431 -11.85576 -11.71078 -11.46413 -11.27972 -11.11636 -11.04070 -10.95991 -10.65821 -10.43501 -9.99984 -9.70792 -9.59306 -9.08353 -7.99921 -7.84222 -7.23718 -3.78986 -3.38845 -2.05855 -0.00897 0.50127 0.63111 2.66926 3.09232 3.78561 3.81760 3.97906 4.11265 4.59523 4.63512 4.66467 4.97112 5.07037 5.11983 5.17970 5.35258 5.37620 5.40533 5.62736 5.66856 5.75378 5.85979 5.97076 6.09248 6.18311 6.23764 6.29420 6.50383 6.65677 6.80054 10.12061 10.52474 Molecular weight = 348.05amu Principal moments of inertia in cm(-1) A = 0.016566 B = 0.004359 C = 0.004094 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1689.833698 B = 6422.007927 C = 6837.988279 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 0.479 3.521 3 O -0.678 6.678 4 C 0.075 3.925 5 C -0.105 4.105 6 C -0.126 4.126 7 C 0.117 3.883 8 N -0.976 5.976 9 S 2.716 3.284 10 O -0.940 6.940 11 O -0.956 6.956 12 C -0.657 4.657 13 C 0.030 3.970 14 C -0.144 4.144 15 C 0.420 3.580 16 F -0.037 7.037 17 F -0.164 7.164 18 F -0.134 7.134 19 F -0.232 7.232 20 F -0.235 7.235 21 C -0.127 4.127 22 C 0.098 3.902 23 H 0.078 0.922 24 H 0.075 0.925 25 H 0.075 0.925 26 H 0.073 0.927 27 H 0.079 0.921 28 H 0.079 0.921 29 H 0.068 0.932 30 H 0.183 0.817 31 H 0.180 0.820 32 H 0.183 0.817 33 H 0.185 0.815 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.688 -10.760 -2.110 10.986 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 0.312 3.688 3 O -0.592 6.592 4 C -0.033 4.033 5 C -0.144 4.144 6 C -0.166 4.166 7 C -0.008 4.008 8 N -0.817 5.817 9 S 2.803 3.197 10 O -0.930 6.930 11 O -0.946 6.946 12 C -0.739 4.739 13 C 0.011 3.989 14 C -0.162 4.162 15 C 0.413 3.587 16 F -0.036 7.036 17 F -0.162 7.162 18 F -0.133 7.133 19 F -0.230 7.230 20 F -0.233 7.233 21 C -0.145 4.145 22 C 0.079 3.921 23 H 0.097 0.903 24 H 0.094 0.906 25 H 0.094 0.906 26 H 0.092 0.908 27 H 0.098 0.902 28 H 0.098 0.902 29 H 0.086 0.914 30 H 0.200 0.800 31 H 0.198 0.802 32 H 0.200 0.800 33 H 0.202 0.798 Dipole moment (debyes) X Y Z Total from point charges -0.471 -10.677 -2.911 11.077 hybrid contribution -1.794 0.885 0.524 2.067 sum -2.265 -9.793 -2.387 10.331 Atomic orbital electron populations 1.90656 1.17068 1.90136 1.62166 1.18530 0.86747 0.86132 0.77369 1.90716 1.74000 1.33483 1.60968 1.23054 0.95516 0.91766 0.92955 1.22374 1.02246 0.94220 0.95570 1.22740 0.98466 0.96996 0.98357 1.22065 0.99164 0.89349 0.90266 1.58139 1.65906 1.29881 1.27730 1.01431 0.73079 0.73248 0.71925 1.93615 1.59521 1.68097 1.71767 1.93570 1.86367 1.33517 1.81188 1.31816 1.23704 1.05914 1.12464 1.21029 0.85744 1.00588 0.91495 1.21754 1.00809 0.89090 1.04563 1.27171 0.46463 0.81930 1.03163 1.99964 1.19275 1.99738 1.84669 1.99919 1.34143 1.97427 1.84712 1.99953 1.90611 1.74259 1.48498 1.99928 1.82619 1.42770 1.97657 1.99926 1.96269 1.99762 1.27293 1.21872 0.85012 1.05051 1.02589 1.21077 0.94363 0.91827 0.84823 0.90349 0.90600 0.90629 0.90822 0.90240 0.90239 0.91384 0.79952 0.80236 0.79985 0.79808 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 233. 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 -18.33 14.11 -20.23 -0.29 -18.62 16 2 C 0.48 12.67 6.73 36.00 0.24 12.91 16 3 O -0.68 -20.93 18.00 -20.23 -0.36 -21.30 16 4 C 0.07 1.53 3.31 -68.10 -0.23 1.30 16 5 C -0.10 -1.73 6.47 -24.89 -0.16 -1.89 16 6 C -0.13 -1.55 7.08 -24.58 -0.17 -1.73 16 7 C 0.12 1.57 7.10 -2.53 -0.02 1.55 16 8 N -0.98 -16.89 3.09 -105.63 -0.33 -17.22 16 9 S 2.72 45.45 5.62 -107.50 -0.60 44.84 16 10 O -0.94 -18.37 16.86 -57.17 -0.96 -19.34 16 11 O -0.96 -15.10 16.61 -57.17 -0.95 -16.05 16 12 C -0.66 -10.30 5.13 -39.58 -0.20 -10.50 16 13 C 0.03 0.37 9.52 -39.58 -0.38 0.00 16 14 C -0.14 -1.89 8.62 -39.59 -0.34 -2.23 16 15 C 0.42 6.87 4.82 -39.58 -0.19 6.68 16 16 F -0.04 -0.76 16.66 2.25 0.04 -0.72 16 17 F -0.16 -3.51 15.31 2.25 0.03 -3.48 16 18 F -0.13 -2.43 15.31 2.25 0.03 -2.40 16 19 F -0.23 -4.63 15.31 2.25 0.03 -4.59 16 20 F -0.23 -4.74 15.31 2.25 0.03 -4.71 16 21 C -0.13 -2.08 8.62 -39.59 -0.34 -2.42 16 22 C 0.10 1.66 7.06 -39.59 -0.28 1.38 16 23 H 0.08 1.61 8.14 -51.93 -0.42 1.19 16 24 H 0.08 1.13 8.14 -51.93 -0.42 0.71 16 25 H 0.08 1.36 7.84 -51.93 -0.41 0.95 16 26 H 0.07 0.80 8.14 -51.93 -0.42 0.38 16 27 H 0.08 0.78 8.14 -51.93 -0.42 0.36 16 28 H 0.08 0.88 7.78 -51.93 -0.40 0.48 16 29 H 0.07 0.88 8.14 -51.93 -0.42 0.45 16 30 H 0.18 1.57 7.62 -52.49 -0.40 1.17 16 31 H 0.18 1.92 7.40 -52.48 -0.39 1.53 16 32 H 0.18 2.81 7.40 -52.49 -0.39 2.42 16 33 H 0.18 3.29 7.59 -52.48 -0.40 2.89 16 LS Contribution 313.02 15.07 4.72 4.72 Total: -1.00 -36.10 313.02 -5.17 -41.27 By element: Atomic # 1 Polarization: 17.03 SS G_CDS: -4.50 Total: 12.53 kcal Atomic # 6 Polarization: 7.12 SS G_CDS: -2.07 Total: 5.05 kcal Atomic # 7 Polarization: -16.89 SS G_CDS: -0.33 Total: -17.22 kcal Atomic # 8 Polarization: -72.73 SS G_CDS: -2.56 Total: -75.30 kcal Atomic # 9 Polarization: -16.07 SS G_CDS: 0.18 Total: -15.90 kcal Atomic # 16 Polarization: 45.45 SS G_CDS: -0.60 Total: 44.84 kcal Total LS contribution 4.72 Total: 4.72 kcal Total: -36.10 -5.17 -41.27 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. REAL300007562067.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 255.446 kcal (2) G-P(sol) polarization free energy of solvation -36.102 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.344 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.171 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.273 kcal (6) G-S(sol) free energy of system = (1) + (5) 214.173 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.60 seconds