Wall clock time and date at job start Thu Jan 16 2020 20:06:58 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 H 1.09000 * 109.47050 * 2 1 4 4 O 1.42895 * 109.47000 * 120.00235 * 2 1 3 5 5 C 1.52999 * 109.46623 * 239.99904 * 2 1 3 6 6 H 1.09000 * 109.47486 * 299.99829 * 5 2 1 7 7 N 1.46505 * 109.47266 * 60.00137 * 5 2 1 8 8 S 1.65592 * 119.99876 * 214.99684 * 7 5 2 9 9 O 1.42101 * 106.40156 * 178.54181 * 8 7 5 10 10 O 1.42098 * 106.40440 * 311.45766 * 8 7 5 11 11 C 1.76196 * 107.21952 * 65.00229 * 8 7 5 12 12 C 1.38243 * 119.99603 * 270.26991 * 11 8 7 13 13 C 1.38229 * 119.99773 * 179.97438 * 12 11 8 14 14 C 1.38235 * 120.00147 * 359.97438 * 13 12 11 15 Xx 1.81003 * 120.00118 * 179.97438 * 14 13 12 16 15 F 8.78764 * 41.33078 * 199.48750 * 2 1 3 17 16 F 1.61007 * 89.99987 * 134.99804 * 15 14 13 18 17 F 1.60999 * 89.99981 * 315.00030 * 15 14 13 19 18 F 1.60992 * 90.00051 * 224.99985 * 15 14 13 20 19 F 1.61009 * 89.99861 * 44.99938 * 15 14 13 21 20 C 1.38232 * 120.00097 * 359.95193 * 14 13 12 22 21 C 1.38231 * 120.00270 * 89.99816 * 11 8 7 23 22 C 1.50706 * 109.46953 * 179.97438 * 5 2 1 24 23 O 1.21925 * 119.99798 * 89.99806 * 23 5 2 25 24 O 1.21926 * 120.00070 * 270.00327 * 23 5 2 26 25 H 1.09001 * 109.47002 * 299.99734 * 1 2 3 27 26 H 1.08993 * 109.46955 * 60.00171 * 1 2 3 28 27 H 1.09000 * 109.47050 * 179.97438 * 1 2 3 29 28 H 0.96696 * 114.00485 * 299.99339 * 4 2 1 30 29 H 0.97001 * 119.99942 * 34.99626 * 7 5 2 31 30 H 1.08003 * 119.99996 * 359.97438 * 12 11 8 32 31 H 1.08003 * 120.00243 * 179.97438 * 13 12 11 33 32 H 1.08004 * 120.00214 * 180.02562 * 21 14 13 34 33 H 1.07998 * 120.00181 * 0.20900 * 22 11 8 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 1 1.8934 1.0277 0.0000 4 8 2.0064 -0.6737 1.1667 5 6 2.0399 -0.7213 -1.2493 6 1 1.6766 -1.7490 -1.2493 7 7 1.5516 -0.0307 -2.4455 8 16 1.1577 -0.8984 -3.7997 9 8 0.6923 0.0422 -4.7577 10 8 2.2452 -1.7805 -4.0414 11 6 -0.2229 -1.9122 -3.3864 12 6 -0.0205 -3.1808 -2.8758 13 6 -1.1036 -3.9760 -2.5511 14 6 -2.3890 -3.5023 -2.7363 15 9 -5.0687 -5.4710 -1.9360 16 9 -4.5103 -3.2904 -1.5857 17 9 -3.1042 -5.7971 -3.0375 18 9 -4.5189 -4.1399 -3.6981 19 9 -3.0955 -4.9476 -0.9250 20 6 -2.5913 -2.2332 -3.2453 21 6 -1.5082 -1.4368 -3.5673 22 6 3.5470 -0.7208 -1.2496 23 8 4.1570 -1.6349 -0.7217 24 8 4.1562 0.1938 -1.7779 25 1 -0.3633 0.5138 0.8900 26 1 -0.3633 0.5138 -0.8899 27 1 -0.3633 -1.0277 -0.0005 28 1 1.7211 -0.2702 1.9979 29 1 1.4589 0.9349 -2.4442 30 1 0.9837 -3.5507 -2.7307 31 1 -0.9456 -4.9673 -2.1526 32 1 -3.5956 -1.8630 -3.3896 33 1 -1.6663 -0.4453 -3.9652 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300017247994.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:06:58 Heat of formation + Delta-G solvation = 163.181493 kcal Electronic energy + Delta-G solvation = -32927.662485 eV Core-core repulsion = 27091.385191 eV Total energy + Delta-G solvation = -5836.277294 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 9.95 seconds Orbital eigenvalues (eV) -43.51372 -43.47379 -42.86819 -42.66144 -42.50516 -40.39863 -38.36749 -37.26132 -36.23765 -35.87092 -34.29934 -32.41004 -32.21932 -32.03541 -30.16107 -26.39418 -24.01556 -23.68800 -21.43234 -19.93510 -18.81486 -18.28086 -17.47937 -16.92292 -16.61902 -15.89202 -15.56652 -15.47483 -14.79777 -14.71740 -14.65000 -14.45754 -14.29922 -14.19514 -13.91122 -13.57814 -13.35218 -13.31478 -13.29568 -13.00433 -12.79781 -12.72845 -12.56279 -12.48378 -12.32924 -12.31352 -12.25342 -12.13556 -12.08254 -12.05825 -11.92536 -11.57810 -11.52263 -11.43125 -11.10448 -10.56475 -10.48370 -10.29200 -10.04099 -9.95571 -9.68553 -7.67406 -7.52935 -7.01390 -4.16977 -3.81028 -2.54321 -0.55281 0.00959 0.22779 2.13326 2.95920 3.27554 3.47912 3.60176 3.69691 4.05037 4.46731 4.52171 4.56171 4.67459 4.79648 4.85581 4.87045 5.14517 5.18025 5.37479 5.39548 5.45532 5.74112 5.89426 6.07978 6.19759 6.42914 6.49498 7.21068 8.03787 10.49922 10.86889 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.014876 B = 0.004042 C = 0.003683 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1881.823047 B = 6925.561193 C = 7601.339203 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.188 4.188 2 C 0.110 3.890 3 H 0.061 0.939 4 O -0.543 6.543 5 C 0.086 3.914 6 H 0.081 0.919 7 N -1.073 6.073 8 S 2.693 3.307 9 O -0.951 6.951 10 O -0.920 6.920 11 C -0.673 4.673 12 C 0.037 3.963 13 C -0.128 4.128 14 C 0.409 3.591 15 F -0.012 7.012 16 F -0.123 7.123 17 F -0.178 7.178 18 F -0.243 7.243 19 F -0.215 7.215 20 C -0.132 4.132 21 C 0.033 3.967 22 C 0.498 3.502 23 O -0.675 6.675 24 O -0.686 6.686 25 H 0.058 0.942 26 H 0.064 0.936 27 H 0.059 0.941 28 H 0.369 0.631 29 H 0.420 0.580 30 H 0.195 0.805 31 H 0.189 0.811 32 H 0.186 0.814 33 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.633 0.868 -2.181 15.809 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 -0.245 4.245 2 C 0.049 3.951 3 H 0.079 0.921 4 O -0.346 6.346 5 C -0.023 4.023 6 H 0.099 0.901 7 N -0.837 5.837 8 S 2.774 3.226 9 O -0.941 6.941 10 O -0.910 6.910 11 C -0.753 4.753 12 C 0.018 3.982 13 C -0.146 4.146 14 C 0.401 3.599 15 F -0.011 7.011 16 F -0.123 7.123 17 F -0.177 7.177 18 F -0.240 7.240 19 F -0.212 7.212 20 C -0.150 4.150 21 C 0.015 3.985 22 C 0.330 3.670 23 O -0.589 6.589 24 O -0.601 6.601 25 H 0.077 0.923 26 H 0.083 0.917 27 H 0.078 0.922 28 H 0.215 0.785 29 H 0.256 0.744 30 H 0.212 0.788 31 H 0.206 0.794 32 H 0.203 0.797 33 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -14.523 0.250 -3.404 14.919 hybrid contribution -2.564 -0.342 1.265 2.879 sum -17.088 -0.092 -2.139 17.221 Atomic orbital electron populations 1.22619 0.97314 1.02385 1.02208 1.21645 0.91276 0.95905 0.86231 0.92077 1.86733 1.76784 1.56286 1.14779 1.22443 1.04123 0.93735 0.82043 0.90051 1.54946 1.79486 1.18965 1.30340 1.02516 0.73431 0.73683 0.72931 1.93595 1.82151 1.60970 1.57407 1.93699 1.47769 1.66585 1.82919 1.32350 1.18994 1.11376 1.12552 1.21475 0.98295 0.89468 0.88939 1.22017 0.84948 1.05297 1.02379 1.27166 0.58591 0.75339 0.98772 1.99966 1.24843 1.99521 1.76802 1.99955 1.81283 1.93329 1.37697 1.99917 1.39021 1.96775 1.81977 1.99925 1.96158 1.95820 1.32059 1.99928 1.71911 1.59684 1.89707 1.21973 1.04031 0.88719 1.00310 1.21249 0.86600 0.99227 0.91473 1.18082 0.85156 0.84436 0.79328 1.90682 1.68876 1.43872 1.55442 1.90639 1.69579 1.43929 1.55955 0.92300 0.91693 0.92184 0.78543 0.74404 0.78789 0.79384 0.79711 0.79169 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 208. 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 -0.19 -2.14 9.38 37.16 0.35 -1.79 16 2 C 0.11 1.86 3.26 -26.73 -0.09 1.77 16 3 H 0.06 1.03 8.14 -51.93 -0.42 0.61 16 4 O -0.54 -9.94 12.93 -35.23 -0.46 -10.40 16 5 C 0.09 1.75 2.43 -69.08 -0.17 1.59 16 6 H 0.08 1.51 7.21 -51.93 -0.37 1.14 16 7 N -1.07 -17.41 4.37 -5.88 -0.03 -17.43 16 8 S 2.69 39.25 5.65 -107.50 -0.61 38.64 16 9 O -0.95 -13.93 17.28 -57.17 -0.99 -14.92 16 10 O -0.92 -17.74 17.05 -57.17 -0.97 -18.71 16 11 C -0.67 -6.82 5.82 -39.58 -0.23 -7.05 16 12 C 0.04 0.36 8.88 -39.58 -0.35 0.01 16 13 C -0.13 -1.22 8.62 -39.59 -0.34 -1.56 16 14 C 0.41 4.36 4.82 -39.58 -0.19 4.17 16 15 F -0.01 -0.19 16.66 2.25 0.04 -0.16 16 16 F -0.12 -1.77 15.31 2.25 0.03 -1.74 16 17 F -0.18 -2.82 15.31 2.25 0.03 -2.78 16 18 F -0.24 -3.75 15.31 2.25 0.03 -3.72 16 19 F -0.22 -3.40 15.32 2.25 0.03 -3.37 16 20 C -0.13 -1.04 8.62 -39.58 -0.34 -1.38 16 21 C 0.03 0.24 9.52 -39.58 -0.38 -0.14 16 22 C 0.50 14.82 6.88 36.01 0.25 15.07 16 23 O -0.68 -22.88 17.99 -20.23 -0.36 -23.24 16 24 O -0.69 -22.38 17.59 -20.23 -0.36 -22.74 16 25 H 0.06 0.56 8.14 -51.93 -0.42 0.14 16 26 H 0.06 0.60 7.60 -51.93 -0.39 0.20 16 27 H 0.06 0.67 8.14 -51.93 -0.42 0.25 16 28 H 0.37 4.53 9.08 45.56 0.41 4.95 16 29 H 0.42 5.84 8.84 -34.47 -0.30 5.54 16 30 H 0.20 1.84 7.62 -52.48 -0.40 1.44 16 31 H 0.19 1.59 7.40 -52.48 -0.39 1.20 16 32 H 0.19 1.12 7.40 -52.48 -0.39 0.73 16 33 H 0.19 0.82 7.62 -52.49 -0.40 0.42 16 LS Contribution 326.20 15.07 4.92 4.92 Total: -1.00 -44.68 326.20 -3.68 -48.35 By element: Atomic # 1 Polarization: 20.12 SS G_CDS: -3.51 Total: 16.61 kcal Atomic # 6 Polarization: 12.18 SS G_CDS: -1.49 Total: 10.69 kcal Atomic # 7 Polarization: -17.41 SS G_CDS: -0.03 Total: -17.43 kcal Atomic # 8 Polarization: -86.88 SS G_CDS: -3.14 Total: -90.02 kcal Atomic # 9 Polarization: -11.94 SS G_CDS: 0.18 Total: -11.76 kcal Atomic # 16 Polarization: 39.25 SS G_CDS: -0.61 Total: 38.64 kcal Total LS contribution 4.92 Total: 4.92 kcal Total: -44.68 -3.68 -48.35 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. REAL300017247994.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 211.536 kcal (2) G-P(sol) polarization free energy of solvation -44.679 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 166.857 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.676 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.355 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.181 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.95 seconds