Wall clock time and date at job start Mon Jan 13 2020 22:58:53 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 1.09001 * 109.46801 * 2 1 4 4 C 1.52997 * 109.47127 * 239.99728 * 2 1 3 5 5 C 1.50701 * 109.47011 * 175.00045 * 4 2 1 6 6 O 1.21921 * 120.00246 * 0.02562 * 5 4 2 7 7 O 1.21917 * 119.99705 * 179.97438 * 5 4 2 8 8 N 1.46500 * 109.46998 * 119.99942 * 2 1 3 9 9 S 1.65597 * 120.00032 * 265.00099 * 8 2 1 10 10 O 1.42101 * 106.40300 * 178.53855 * 9 8 2 11 11 O 1.42102 * 106.40276 * 311.45829 * 9 8 2 12 12 C 1.76206 * 107.22170 * 64.99926 * 9 8 2 13 13 C 1.38233 * 119.99757 * 270.27834 * 12 9 8 14 14 C 1.38235 * 120.00000 * 180.02562 * 13 12 9 15 15 C 1.38238 * 119.99809 * 359.97073 * 14 13 12 16 Xx 1.81003 * 119.99983 * 179.97438 * 15 14 13 17 16 F 8.57703 * 47.32727 * 56.24331 * 2 1 3 18 17 F 1.60996 * 90.00241 * 135.00078 * 16 15 14 19 18 F 1.61009 * 89.99652 * 314.99902 * 16 15 14 20 19 F 1.60998 * 89.99956 * 225.00199 * 16 15 14 21 20 F 1.61005 * 90.00203 * 44.99791 * 16 15 14 22 21 C 1.38237 * 120.00008 * 359.96064 * 15 14 13 23 22 C 1.38231 * 120.00037 * 89.99702 * 12 9 8 24 23 H 1.09001 * 109.47002 * 59.99846 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00112 * 1 2 3 27 26 H 1.08993 * 109.47322 * 295.00205 * 4 2 1 28 27 H 1.09002 * 109.47196 * 55.00329 * 4 2 1 29 28 H 0.96999 * 120.00243 * 84.99135 * 8 2 1 30 29 H 1.08002 * 120.00510 * 359.97298 * 13 12 9 31 30 H 1.07997 * 120.00283 * 179.97438 * 14 13 12 32 31 H 1.07996 * 119.99416 * 180.02562 * 22 15 14 33 32 H 1.08003 * 120.00043 * 0.21196 * 23 12 9 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 1.8933 1.0277 0.0000 4 6 2.0401 -0.7213 -1.2492 5 6 3.5420 -0.6150 -1.3126 6 8 4.1483 -0.0180 -0.4394 7 8 4.1508 -1.1266 -2.2367 8 7 2.0184 -0.6906 1.1962 9 16 2.4122 0.1772 2.5505 10 8 2.8123 -0.7698 3.5315 11 8 3.2437 1.2443 2.1156 12 6 0.9275 0.9148 3.1475 13 6 0.5488 2.1663 2.6991 14 6 -0.6157 2.7453 3.1678 15 6 -1.4018 2.0724 4.0844 16 9 -4.2835 3.5041 5.2430 17 9 -3.7025 1.4351 4.4953 18 9 -2.1498 4.2265 4.9022 19 9 -2.5377 2.3960 6.1994 20 9 -3.3147 3.2656 3.1979 21 6 -1.0238 0.8202 4.5317 22 6 0.1385 0.2395 4.0597 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5139 0.8900 26 1 1.7517 -1.7715 -1.2055 27 1 1.6055 -0.2618 -2.1370 28 1 2.1109 -1.6562 1.1950 29 1 1.1630 2.6923 1.9832 30 1 -0.9114 3.7233 2.8178 31 1 -1.6382 0.2944 5.2476 32 1 0.4338 -0.7388 4.4092 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300007972630.mol2 33 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 22:58:53 Heat of formation + Delta-G solvation = 200.484605 kcal Electronic energy + Delta-G solvation = -30141.356584 eV Core-core repulsion = 24625.379066 eV Total energy + Delta-G solvation = -5515.977518 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 336.051 amu Computer time = 14.92 seconds Orbital eigenvalues (eV) -43.25272 -43.09807 -43.05266 -42.95520 -42.64555 -40.54549 -37.77128 -37.15890 -35.76959 -35.58019 -32.54142 -32.20671 -32.10239 -30.27148 -27.13093 -24.13784 -23.78564 -21.40522 -19.93597 -18.62285 -18.01117 -17.25616 -16.80962 -16.01276 -15.74026 -15.50102 -14.93333 -14.77797 -14.58072 -14.31551 -14.01358 -13.75350 -13.62418 -13.44839 -13.36649 -13.19648 -13.08929 -13.02220 -12.99005 -12.82283 -12.78543 -12.67498 -12.62161 -12.47273 -12.44338 -12.06548 -12.01085 -11.92468 -11.54155 -11.46515 -11.26980 -10.94562 -10.75216 -10.60210 -10.45356 -10.38142 -10.24589 -9.33306 -7.59284 -7.48314 -7.05633 -4.17659 -3.66839 -2.73717 -0.67835 -0.11770 0.26376 2.01748 3.06752 3.12361 3.34815 3.55310 3.72504 3.94298 4.36862 4.40917 4.56946 4.72803 4.74733 5.03315 5.06244 5.25316 5.28445 5.33747 5.52407 5.65104 6.03623 6.16791 6.22053 6.58554 6.84203 6.87601 7.24192 10.58145 10.93843 Molecular weight = 336.05amu Principal moments of inertia in cm(-1) A = 0.021956 B = 0.003707 C = 0.003497 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1274.968503 B = 7550.810365 C = 8005.126527 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.176 4.176 2 C 0.163 3.837 3 H 0.094 0.906 4 C -0.191 4.191 5 C 0.485 3.515 6 O -0.678 6.678 7 O -0.707 6.707 8 N -1.076 6.076 9 S 2.694 3.306 10 O -0.954 6.954 11 O -0.907 6.907 12 C -0.672 4.672 13 C 0.038 3.962 14 C -0.129 4.129 15 C 0.409 3.591 16 F -0.136 7.136 17 F -0.169 7.169 18 F -0.164 7.164 19 F -0.167 7.167 20 F -0.164 7.164 21 C -0.131 4.131 22 C 0.038 3.962 23 H 0.070 0.930 24 H 0.062 0.938 25 H 0.044 0.956 26 H 0.065 0.935 27 H 0.072 0.928 28 H 0.418 0.582 29 H 0.197 0.803 30 H 0.189 0.811 31 H 0.188 0.812 32 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.146 2.311 10.924 16.498 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 -0.235 4.235 2 C 0.057 3.943 3 H 0.112 0.888 4 C -0.233 4.233 5 C 0.320 3.680 6 O -0.593 6.593 7 O -0.624 6.624 8 N -0.838 5.838 9 S 2.773 3.227 10 O -0.944 6.944 11 O -0.896 6.896 12 C -0.750 4.750 13 C 0.020 3.980 14 C -0.147 4.147 15 C 0.403 3.597 16 F -0.136 7.136 17 F -0.167 7.167 18 F -0.162 7.162 19 F -0.165 7.165 20 F -0.162 7.162 21 C -0.149 4.149 22 C 0.019 3.981 23 H 0.089 0.911 24 H 0.082 0.918 25 H 0.063 0.937 26 H 0.083 0.917 27 H 0.091 0.909 28 H 0.254 0.746 29 H 0.213 0.787 30 H 0.206 0.794 31 H 0.205 0.795 32 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges -10.972 2.661 11.306 15.978 hybrid contribution -2.562 0.312 0.474 2.624 sum -13.535 2.974 11.780 18.188 Atomic orbital electron populations 1.22498 0.96708 1.02635 1.01647 1.20646 0.90842 0.97597 0.85253 0.88839 1.22994 1.05458 0.99695 0.95105 1.18236 0.86162 0.79645 0.83926 1.90697 1.70381 1.52164 1.46055 1.90649 1.70473 1.58590 1.42732 1.55054 1.83315 1.19585 1.25809 1.02587 0.72689 0.74419 0.72964 1.93590 1.79442 1.61600 1.59772 1.93697 1.59445 1.56199 1.80264 1.32595 1.26253 1.06624 1.09497 1.21412 0.89716 0.91848 0.94999 1.21991 0.91637 1.05025 0.96061 1.27242 0.53580 0.85924 0.92955 2.00000 1.96133 1.47210 1.70277 1.99921 1.95542 1.27155 1.94059 1.99921 1.81140 1.48557 1.86560 1.99921 1.97853 1.58062 1.60682 1.99921 1.94820 1.75186 1.46287 1.21965 0.97529 0.91490 1.03899 1.21291 0.86524 0.99653 0.90594 0.91093 0.91846 0.93709 0.91673 0.90933 0.74646 0.78662 0.79391 0.79488 0.78992 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 379. 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 -0.18 -1.85 9.52 37.16 0.35 -1.49 16 2 C 0.16 2.53 2.47 -67.93 -0.17 2.36 16 3 H 0.09 1.52 7.31 -51.93 -0.38 1.14 16 4 C -0.19 -3.92 5.38 -27.88 -0.15 -4.07 16 5 C 0.49 14.29 7.92 36.01 0.29 14.58 16 6 O -0.68 -21.24 16.01 -20.36 -0.33 -21.57 16 7 O -0.71 -24.11 18.00 -20.22 -0.36 -24.47 16 8 N -1.08 -15.64 4.61 -4.89 -0.02 -15.67 16 9 S 2.69 36.40 5.72 -107.50 -0.61 35.79 16 10 O -0.95 -14.09 17.28 -57.17 -0.99 -15.08 16 11 O -0.91 -16.21 16.39 -57.35 -0.94 -17.15 16 12 C -0.67 -5.63 5.07 -39.59 -0.20 -5.83 16 13 C 0.04 0.28 8.56 -39.58 -0.34 -0.06 16 14 C -0.13 -0.94 8.62 -39.58 -0.34 -1.28 16 15 C 0.41 3.78 4.82 -39.58 -0.19 3.59 16 16 F -0.14 -2.49 16.66 2.25 0.04 -2.45 16 17 F -0.17 -2.48 15.31 2.25 0.03 -2.45 16 18 F -0.16 -2.43 15.32 2.25 0.03 -2.40 16 19 F -0.17 -2.46 15.32 2.25 0.03 -2.43 16 20 F -0.16 -2.44 15.31 2.25 0.03 -2.40 16 21 C -0.13 -0.88 8.62 -39.58 -0.34 -1.22 16 22 C 0.04 0.23 9.52 -39.59 -0.38 -0.15 16 23 H 0.07 0.70 8.14 -51.93 -0.42 0.28 16 24 H 0.06 0.62 8.14 -51.93 -0.42 0.19 16 25 H 0.04 0.36 6.15 -51.93 -0.32 0.04 16 26 H 0.06 1.22 8.14 -51.93 -0.42 0.80 16 27 H 0.07 1.38 8.14 -51.93 -0.42 0.96 16 28 H 0.42 5.60 8.84 -34.46 -0.30 5.29 16 29 H 0.20 1.12 7.62 -52.49 -0.40 0.72 16 30 H 0.19 1.10 7.40 -52.49 -0.39 0.72 16 31 H 0.19 0.97 7.40 -52.49 -0.39 0.59 16 32 H 0.19 0.70 7.62 -52.48 -0.40 0.30 16 LS Contribution 311.31 15.07 4.69 4.69 Total: -1.00 -44.00 311.31 -4.13 -48.13 By element: Atomic # 1 Polarization: 15.30 SS G_CDS: -4.27 Total: 11.03 kcal Atomic # 6 Polarization: 7.89 SS G_CDS: -1.47 Total: 6.42 kcal Atomic # 7 Polarization: -15.64 SS G_CDS: -0.02 Total: -15.67 kcal Atomic # 8 Polarization: -75.65 SS G_CDS: -2.62 Total: -78.27 kcal Atomic # 9 Polarization: -12.30 SS G_CDS: 0.18 Total: -12.12 kcal Atomic # 16 Polarization: 36.40 SS G_CDS: -0.61 Total: 35.79 kcal Total LS contribution 4.69 Total: 4.69 kcal Total: -44.00 -4.13 -48.13 kcal The number of atoms in the molecule is 32 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. REAL300007972630.mol2 33 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 248.617 kcal (2) G-P(sol) polarization free energy of solvation -44.004 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 204.613 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.128 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.132 kcal (6) G-S(sol) free energy of system = (1) + (5) 200.485 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.93 seconds