Wall clock time and date at job start Mon Jan 13 2020 18:51:48 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 C 2 2 C 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 5 5 N 1.46496 * 109.47487 * 299.99762 * 4 2 1 6 6 S 1.65603 * 120.00029 * 165.00068 * 5 4 2 7 7 O 1.42100 * 106.40218 * 178.53988 * 6 5 4 8 8 O 1.42098 * 106.40402 * 311.46308 * 6 5 4 9 9 C 1.76198 * 107.21808 * 65.00385 * 6 5 4 10 10 C 1.38237 * 120.00136 * 270.27325 * 9 6 5 11 11 C 1.38226 * 120.00264 * 179.97438 * 10 9 6 12 12 C 1.38230 * 120.00319 * 359.97438 * 11 10 9 13 Xx 1.81002 * 120.00505 * 179.97438 * 12 11 10 14 13 F 9.79244 * 142.63246 * 107.35905 * 2 1 3 15 14 F 1.61000 * 90.00112 * 134.99536 * 13 12 11 16 15 F 1.61000 * 89.99803 * 315.00031 * 13 12 11 17 16 F 1.60991 * 89.99884 * 224.99940 * 13 12 11 18 17 F 1.61003 * 89.99686 * 44.99899 * 13 12 11 19 18 C 1.38243 * 119.99792 * 359.95279 * 12 11 10 20 19 C 1.38228 * 119.99639 * 359.86442 * 19 12 11 21 20 C 1.52997 * 109.47127 * 239.99836 * 2 1 3 22 21 C 1.50699 * 109.47078 * 60.00337 * 21 2 1 23 22 O 1.21929 * 120.00099 * 0.02562 * 22 21 2 24 23 O 1.21922 * 120.00272 * 180.02562 * 22 21 2 25 24 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 28 27 H 1.09000 * 109.47140 * 60.00051 * 3 2 1 29 28 H 1.09001 * 109.47230 * 179.97438 * 3 2 1 30 29 H 1.09001 * 109.47375 * 300.00034 * 3 2 1 31 30 H 1.09001 * 109.47362 * 60.00551 * 4 2 1 32 31 H 1.09002 * 109.46716 * 179.97438 * 4 2 1 33 32 H 0.97000 * 120.00155 * 345.00389 * 5 4 2 34 33 H 1.08008 * 119.99733 * 359.97438 * 10 9 6 35 34 H 1.08007 * 120.00218 * 179.97438 * 11 10 9 36 35 H 1.08001 * 119.99910 * 180.02562 * 19 12 11 37 36 H 1.08009 * 119.99896 * 180.02562 * 20 19 12 38 37 H 1.09002 * 109.47153 * 180.02562 * 21 2 1 39 38 H 1.08996 * 109.46952 * 300.00302 * 21 2 1 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0399 -0.7212 1.2493 5 7 1.5516 -0.0306 2.4454 6 16 1.6255 -0.7782 3.9213 7 8 1.1155 0.1510 4.8677 8 8 1.0838 -2.0792 3.7397 9 6 3.3300 -0.9987 4.3095 10 6 3.9850 -2.1509 3.9166 11 6 5.3222 -2.3237 4.2206 12 6 6.0049 -1.3441 4.9172 13 9 9.3127 -1.7732 5.6726 14 9 8.0573 -0.0590 4.8510 15 9 7.4544 -3.0823 5.7808 16 9 7.4809 -1.0546 6.8159 17 9 8.0307 -2.0868 3.8159 18 6 5.3504 -0.1912 5.3088 19 6 4.0140 -0.0168 5.0014 20 6 2.0401 -0.7213 -1.2492 21 6 1.5378 -0.0109 -2.4797 22 8 0.8372 0.9808 -2.3678 23 8 1.8319 -0.4276 -3.5870 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.6767 1.9563 0.8900 28 1 3.1301 1.4425 0.0005 29 1 1.6767 1.9563 -0.8900 30 1 1.6767 -1.7489 1.2493 31 1 3.1300 -0.7217 1.2491 32 1 1.1850 0.8645 2.3730 33 1 3.4517 -2.9162 3.3719 34 1 5.8339 -3.2241 3.9140 35 1 5.8838 0.5744 5.8527 36 1 3.5027 0.8842 5.3071 37 1 3.1301 -0.7217 -1.2490 38 1 1.6767 -1.7489 -1.2492 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300008011698.mol2 39 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 18:51:48 Heat of formation + Delta-G solvation = 197.562977 kcal Electronic energy + Delta-G solvation = -33903.795760 eV Core-core repulsion = 28076.616313 eV Total energy + Delta-G solvation = -5827.179447 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 40.12 seconds Orbital eigenvalues (eV) -43.35370 -43.19145 -43.15546 -43.04815 -42.76325 -40.72882 -38.59185 -37.79071 -36.41903 -36.37268 -33.19160 -32.73523 -32.40913 -32.02388 -26.94606 -26.56975 -25.77993 -24.33795 -24.04438 -20.31525 -19.33405 -18.98237 -17.96991 -17.20245 -17.09553 -16.25174 -16.12843 -15.89004 -15.16423 -15.01719 -14.90513 -14.55819 -14.12859 -14.11255 -13.74959 -13.73170 -13.72093 -13.53364 -13.49612 -13.21543 -13.12174 -13.08751 -12.90088 -12.86091 -12.79335 -12.78308 -12.64026 -12.56761 -12.52284 -12.46413 -12.22881 -12.02493 -11.88147 -11.39326 -11.11907 -11.08262 -10.73863 -10.63030 -10.60042 -10.40349 -10.33556 -10.10965 -10.00708 -9.69413 -7.57100 -7.47935 -7.03861 -4.27594 -3.76416 -2.89046 -0.90424 -0.30340 -0.22764 1.79764 2.49450 2.94644 3.12516 3.15461 3.30348 3.70830 4.09654 4.18964 4.22300 4.50031 4.53989 4.78825 4.82079 5.05654 5.14846 5.33845 5.41902 5.47393 5.80398 5.96307 6.04149 6.27295 6.40727 6.59340 6.65825 6.69917 6.76979 6.89433 6.93895 7.32358 7.38509 10.53489 10.89274 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012224 B = 0.003034 C = 0.002661 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2289.998010 B = 9227.858636 C =10521.301159 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.041 4.041 3 C -0.149 4.149 4 C 0.114 3.886 5 N -1.099 6.099 6 S 2.696 3.304 7 O -0.945 6.945 8 O -0.936 6.936 9 C -0.674 4.674 10 C 0.038 3.962 11 C -0.128 4.128 12 C 0.415 3.585 13 F -0.129 7.129 14 F -0.163 7.163 15 F -0.170 7.170 16 F -0.171 7.171 17 F -0.158 7.158 18 C -0.129 4.129 19 C 0.040 3.960 20 C -0.177 4.177 21 C 0.495 3.505 22 O -0.684 6.684 23 O -0.703 6.703 24 H 0.102 0.898 25 H 0.039 0.961 26 H 0.036 0.964 27 H 0.034 0.966 28 H 0.037 0.963 29 H 0.104 0.896 30 H 0.081 0.919 31 H 0.063 0.937 32 H 0.425 0.575 33 H 0.195 0.805 34 H 0.191 0.809 35 H 0.190 0.810 36 H 0.194 0.806 37 H 0.058 0.942 38 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.380 -2.346 20.974 21.374 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 C -0.207 4.207 2 C -0.043 4.043 3 C -0.206 4.206 4 C -0.011 4.011 5 N -0.864 5.864 6 S 2.779 3.221 7 O -0.935 6.935 8 O -0.925 6.925 9 C -0.754 4.754 10 C 0.020 3.980 11 C -0.146 4.146 12 C 0.408 3.592 13 F -0.129 7.129 14 F -0.161 7.161 15 F -0.168 7.168 16 F -0.169 7.169 17 F -0.156 7.156 18 C -0.147 4.147 19 C 0.022 3.978 20 C -0.218 4.218 21 C 0.331 3.669 22 O -0.601 6.601 23 O -0.620 6.620 24 H 0.121 0.879 25 H 0.058 0.942 26 H 0.055 0.945 27 H 0.053 0.947 28 H 0.056 0.944 29 H 0.122 0.878 30 H 0.099 0.901 31 H 0.081 0.919 32 H 0.264 0.736 33 H 0.212 0.788 34 H 0.208 0.792 35 H 0.207 0.793 36 H 0.211 0.789 37 H 0.077 0.923 38 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges 2.661 -2.604 21.186 21.511 hybrid contribution 2.490 -0.100 0.633 2.571 sum 5.151 -2.704 21.819 22.581 Atomic orbital electron populations 1.22110 0.94067 1.01048 1.03450 1.20317 0.96805 0.95759 0.91403 1.22120 0.99173 0.95916 1.03437 1.21789 0.98022 0.96562 0.84776 1.55448 1.77481 1.31314 1.22154 1.02327 0.72599 0.74296 0.72912 1.93638 1.76368 1.63279 1.60219 1.93652 1.73830 1.39485 1.85557 1.32170 1.30396 1.01900 1.10964 1.21337 0.87781 0.96064 0.92811 1.21981 0.92018 1.01842 0.98754 1.27166 0.38350 0.95622 0.98070 2.00000 1.99434 1.29890 1.83576 1.99921 1.96402 1.21419 1.98336 1.99922 1.93911 1.27517 1.95411 1.99920 1.92560 1.56630 1.67789 1.99923 1.96948 1.59627 1.59125 1.21950 0.92511 0.97223 1.03031 1.21257 0.87442 0.98640 0.90487 1.22696 1.00451 1.00386 0.98233 1.18112 0.79616 0.83047 0.86090 1.90449 1.47383 1.32748 1.89498 1.90648 1.68093 1.73740 1.29501 0.87943 0.94227 0.94542 0.94711 0.94380 0.87766 0.90115 0.91920 0.73609 0.78827 0.79180 0.79347 0.78923 0.92323 0.92158 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 808. 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 C -0.15 -2.65 8.01 37.16 0.30 -2.35 16 2 C -0.04 -0.69 0.53 -154.51 -0.08 -0.77 16 3 C -0.15 -2.51 8.00 37.16 0.30 -2.21 16 4 C 0.11 1.28 5.11 -4.04 -0.02 1.26 16 5 N -1.10 -9.65 5.33 -10.62 -0.06 -9.71 16 6 S 2.70 20.44 5.74 -107.50 -0.62 19.82 16 7 O -0.95 -8.85 17.28 -57.17 -0.99 -9.84 16 8 O -0.94 -9.55 16.76 -57.17 -0.96 -10.51 16 9 C -0.67 -3.42 5.95 -39.58 -0.24 -3.65 16 10 C 0.04 0.17 9.52 -39.59 -0.38 -0.21 16 11 C -0.13 -0.71 8.62 -39.59 -0.34 -1.05 16 12 C 0.41 3.27 4.82 -39.58 -0.19 3.08 16 13 F -0.13 -2.27 16.66 2.25 0.04 -2.23 16 14 F -0.16 -2.29 15.31 2.25 0.03 -2.26 16 15 F -0.17 -2.36 15.31 2.25 0.03 -2.32 16 16 F -0.17 -2.35 15.31 2.25 0.03 -2.31 16 17 F -0.16 -2.26 15.31 2.25 0.03 -2.23 16 18 C -0.13 -0.67 8.62 -39.58 -0.34 -1.01 16 19 C 0.04 0.15 9.52 -39.59 -0.38 -0.22 16 20 C -0.18 -3.81 4.85 -27.88 -0.14 -3.94 16 21 C 0.50 14.61 7.46 36.01 0.27 14.88 16 22 O -0.68 -20.86 12.24 -20.23 -0.25 -21.11 16 23 O -0.70 -24.03 18.00 -20.23 -0.36 -24.39 16 24 H 0.10 2.27 5.50 -51.93 -0.29 1.99 16 25 H 0.04 0.66 8.14 -51.93 -0.42 0.24 16 26 H 0.04 0.52 7.20 -51.93 -0.37 0.15 16 27 H 0.03 0.45 6.60 -51.93 -0.34 0.11 16 28 H 0.04 0.59 8.14 -51.93 -0.42 0.16 16 29 H 0.10 2.26 5.50 -51.93 -0.29 1.97 16 30 H 0.08 0.85 7.75 -51.93 -0.40 0.44 16 31 H 0.06 0.56 8.14 -51.93 -0.42 0.14 16 32 H 0.43 3.53 6.47 -34.47 -0.22 3.31 16 33 H 0.19 0.42 7.62 -52.48 -0.40 0.02 16 34 H 0.19 0.84 7.40 -52.48 -0.39 0.45 16 35 H 0.19 0.74 7.40 -52.49 -0.39 0.35 16 36 H 0.19 0.24 7.62 -52.48 -0.40 -0.16 16 37 H 0.06 1.18 8.14 -51.93 -0.42 0.75 16 38 H 0.06 1.22 8.14 -51.93 -0.42 0.80 16 LS Contribution 344.05 15.07 5.18 5.18 Total: -1.00 -42.67 344.05 -4.71 -47.39 By element: Atomic # 1 Polarization: 16.34 SS G_CDS: -5.60 Total: 10.73 kcal Atomic # 6 Polarization: 5.02 SS G_CDS: -1.24 Total: 3.79 kcal Atomic # 7 Polarization: -9.65 SS G_CDS: -0.06 Total: -9.71 kcal Atomic # 8 Polarization: -63.29 SS G_CDS: -2.56 Total: -65.85 kcal Atomic # 9 Polarization: -11.53 SS G_CDS: 0.18 Total: -11.36 kcal Atomic # 16 Polarization: 20.44 SS G_CDS: -0.62 Total: 19.82 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -42.67 -4.71 -47.39 kcal The number of atoms in the molecule is 38 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. REAL300008011698.mol2 39 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 244.948 kcal (2) G-P(sol) polarization free energy of solvation -42.673 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.275 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.712 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.385 kcal (6) G-S(sol) free energy of system = (1) + (5) 197.563 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 40.12 seconds