Wall clock time and date at job start Thu Jan 16 2020 19:18:43 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 1.31004 * 1 3 3 C 1.50694 * 120.00046 * 2 1 4 4 C 1.50700 * 119.99903 * 180.02562 * 2 1 3 5 5 C 1.52996 * 109.47280 * 94.99545 * 4 2 1 6 6 N 1.46506 * 109.46865 * 65.00195 * 5 4 2 7 7 S 1.65594 * 120.00128 * 215.00203 * 6 5 4 8 8 O 1.42098 * 106.40192 * 178.53913 * 7 6 5 9 9 O 1.42104 * 106.40144 * 311.45555 * 7 6 5 10 10 C 1.76197 * 107.22032 * 64.99711 * 7 6 5 11 11 C 1.38214 * 120.00199 * 270.27278 * 10 7 6 12 12 C 1.38251 * 120.00075 * 179.97438 * 11 10 7 13 13 C 1.38213 * 120.00268 * 359.97438 * 12 11 10 14 14 C 1.38252 * 119.99639 * 359.96810 * 13 12 11 15 Xx 1.81002 * 119.99844 * 179.97438 * 14 13 12 16 15 F 6.98376 * 80.51495 * 328.99519 * 2 1 3 17 16 F 1.61006 * 89.99936 * 315.00236 * 15 14 13 18 17 F 1.60997 * 90.00030 * 135.00423 * 15 14 13 19 18 F 1.60998 * 90.00084 * 45.00268 * 15 14 13 20 19 F 1.60999 * 90.00269 * 225.00279 * 15 14 13 21 20 C 1.38212 * 120.00179 * 359.82181 * 14 13 12 22 21 C 1.50703 * 109.47147 * 184.99932 * 5 4 2 23 22 O 1.21917 * 119.99955 * 90.00609 * 22 5 4 24 23 O 1.21925 * 119.99701 * 269.99948 * 22 5 4 25 24 H 1.08005 * 119.99846 * 0.02562 * 1 2 3 26 25 H 1.07995 * 120.00080 * 179.72892 * 1 2 3 27 26 H 1.08999 * 109.47280 * 90.00097 * 3 2 1 28 27 H 1.08997 * 109.47027 * 210.00056 * 3 2 1 29 28 H 1.09000 * 109.47497 * 330.00290 * 3 2 1 30 29 H 1.08999 * 109.47155 * 215.00070 * 4 2 1 31 30 H 1.09007 * 109.46811 * 335.00207 * 4 2 1 32 31 H 1.09002 * 109.47509 * 305.00254 * 5 4 2 33 32 H 0.97000 * 119.99724 * 34.99656 * 6 5 4 34 33 H 1.08004 * 119.99386 * 359.97438 * 11 10 7 35 34 H 1.08003 * 119.99892 * 179.97438 * 12 11 10 36 35 H 1.07996 * 120.00213 * 179.97438 * 13 12 11 37 36 H 1.08003 * 119.99977 * 179.97438 * 21 14 13 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 1.3100 0.0000 0.0000 3 6 2.0635 1.3050 0.0000 4 6 2.0635 -1.3051 -0.0006 5 6 2.4273 -1.6834 -1.4377 6 7 3.3630 -0.6954 -1.9807 7 16 3.2903 -0.2786 -3.5817 8 8 4.2897 0.7109 -3.7845 9 8 3.2432 -1.4969 -4.3118 10 6 1.7408 0.5184 -3.8433 11 6 0.6305 -0.2270 -4.1930 12 6 -0.5854 0.3983 -4.3977 13 6 -0.6909 1.7687 -4.2523 14 6 0.4193 2.5141 -3.9015 15 9 0.1592 5.9041 -3.5482 16 9 -0.5680 4.3879 -5.0772 17 9 1.1307 4.2298 -2.3463 18 9 -1.0809 4.1158 -2.8756 19 9 1.6435 4.5021 -4.5479 20 6 1.6339 1.8885 -3.6925 21 6 3.0716 -3.0457 -1.4509 22 8 2.3837 -4.0441 -1.5787 23 8 4.2807 -3.1493 -1.3338 24 1 -0.5400 0.9354 -0.0004 25 1 -0.5400 -0.9352 -0.0044 26 1 2.2452 1.6197 1.0276 27 1 3.0159 1.1747 -0.5138 28 1 1.4745 2.0648 -0.5138 29 1 2.9742 -1.1992 0.5889 30 1 1.4385 -2.0857 0.4334 31 1 1.5244 -1.7025 -2.0481 32 1 4.0251 -0.2854 -1.4024 33 1 0.7130 -1.2979 -4.3061 34 1 -1.4528 -0.1841 -4.6713 35 1 -1.6406 2.2572 -4.4127 36 1 2.5013 2.4709 -3.4188 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300017045393.mol2 37 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 19:18:43 Heat of formation + Delta-G solvation = 219.777063 kcal Electronic energy + Delta-G solvation = -35061.253584 eV Core-core repulsion = 29262.348891 eV Total energy + Delta-G solvation = -5798.904694 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 36.93 seconds Orbital eigenvalues (eV) -43.14558 -42.98712 -42.94396 -42.83933 -42.52476 -40.45708 -38.23625 -37.24490 -36.05569 -35.87234 -33.67099 -32.61548 -32.33136 -31.93261 -28.94366 -27.02059 -24.40148 -23.67914 -23.40551 -19.69674 -18.80970 -18.46405 -17.91248 -17.54333 -16.76456 -16.72228 -15.71444 -15.23532 -14.93019 -14.68703 -14.61215 -14.26936 -14.25135 -13.88462 -13.79804 -13.52382 -13.46506 -13.29184 -13.26536 -13.01607 -12.97385 -12.93840 -12.89809 -12.69021 -12.66964 -12.59684 -12.54833 -12.36215 -12.26706 -12.09731 -11.98855 -11.63707 -11.54437 -11.16724 -11.10610 -11.00256 -10.83732 -10.77262 -10.61858 -10.27600 -10.13563 -9.95717 -8.94534 -7.82371 -7.68131 -7.09031 -4.06065 -3.55299 -2.61957 -0.49865 -0.15355 0.22984 2.12587 2.33004 2.98051 3.21860 3.42803 3.64364 3.85977 3.91947 4.00315 4.54485 4.60133 4.78940 4.81605 4.99828 5.03261 5.07335 5.16638 5.34249 5.56307 5.60283 5.67416 5.75177 5.98164 6.01172 6.10979 6.25677 6.40575 6.45692 6.77358 7.03131 7.29037 10.36124 10.71775 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.014046 B = 0.004465 C = 0.004162 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1993.039721 B = 6269.814894 C = 6725.268745 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.212 4.212 2 C -0.114 4.114 3 C -0.128 4.128 4 C -0.080 4.080 5 C 0.092 3.908 6 N -1.072 6.072 7 S 2.685 3.315 8 O -0.949 6.949 9 O -0.917 6.917 10 C -0.623 4.623 11 C -0.003 4.003 12 C -0.076 4.076 13 C -0.063 4.063 14 C 0.346 3.654 15 F -0.139 7.139 16 F -0.177 7.177 17 F -0.155 7.155 18 F -0.169 7.169 19 F -0.158 7.158 20 C -0.012 4.012 21 C 0.491 3.509 22 O -0.689 6.689 23 O -0.677 6.677 24 H 0.093 0.907 25 H 0.099 0.901 26 H 0.070 0.930 27 H 0.064 0.936 28 H 0.060 0.940 29 H 0.079 0.921 30 H 0.085 0.915 31 H 0.076 0.924 32 H 0.421 0.579 33 H 0.186 0.814 34 H 0.188 0.812 35 H 0.185 0.815 36 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.000 9.173 -3.577 14.033 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 -0.249 4.249 2 C -0.114 4.114 3 C -0.184 4.184 4 C -0.119 4.119 5 C -0.017 4.017 6 N -0.837 5.837 7 S 2.765 3.235 8 O -0.939 6.939 9 O -0.906 6.906 10 C -0.702 4.702 11 C -0.022 4.022 12 C -0.094 4.094 13 C -0.080 4.080 14 C 0.339 3.661 15 F -0.139 7.139 16 F -0.175 7.175 17 F -0.153 7.153 18 F -0.167 7.167 19 F -0.156 7.156 20 C -0.031 4.031 21 C 0.324 3.676 22 O -0.604 6.604 23 O -0.591 6.591 24 H 0.111 0.889 25 H 0.117 0.883 26 H 0.088 0.912 27 H 0.083 0.917 28 H 0.079 0.921 29 H 0.098 0.902 30 H 0.104 0.896 31 H 0.094 0.906 32 H 0.258 0.742 33 H 0.203 0.797 34 H 0.205 0.795 35 H 0.203 0.797 36 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -9.379 8.547 -4.343 13.412 hybrid contribution -0.859 2.420 0.653 2.649 sum -10.238 10.966 -3.690 15.450 Atomic orbital electron populations 1.23678 0.95255 1.01611 1.04334 1.21914 0.95426 0.95894 0.98161 1.21020 1.00377 0.94590 1.02457 1.20770 1.00637 0.94015 0.96470 1.22616 0.91254 0.93585 0.94266 1.55100 1.46019 1.53561 1.28985 1.02841 0.72742 0.74016 0.73902 1.93611 1.54038 1.61215 1.85024 1.93706 1.84783 1.41803 1.70357 1.32507 1.26244 0.97691 1.13719 1.21807 0.90179 1.03191 0.86980 1.21695 1.00171 0.87802 0.99692 1.22075 0.99792 0.91069 0.95111 1.26864 0.95275 0.34304 1.09619 2.00000 1.19270 1.99335 1.95292 1.99918 1.44555 1.94245 1.78825 1.99920 1.38179 1.96125 1.81094 1.99919 1.25172 1.92302 1.99351 1.99922 1.19478 1.96863 1.99330 1.21342 0.97572 0.90846 0.93327 1.18284 0.86665 0.85496 0.77186 1.90684 1.68848 1.38728 1.62114 1.90654 1.18678 1.88823 1.60945 0.88902 0.88271 0.91174 0.91661 0.92068 0.90247 0.89626 0.90616 0.74209 0.79660 0.79543 0.79748 0.79176 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 820. 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 -0.21 -2.51 13.89 29.01 0.40 -2.10 16 2 C -0.11 -1.49 5.14 -101.07 -0.52 -2.01 16 3 C -0.13 -1.50 9.92 36.00 0.36 -1.14 16 4 C -0.08 -1.32 4.96 -27.88 -0.14 -1.45 16 5 C 0.09 1.78 2.62 -69.08 -0.18 1.60 16 6 N -1.07 -18.02 4.02 -5.88 -0.02 -18.05 16 7 S 2.69 41.68 5.65 -107.50 -0.61 41.07 16 8 O -0.95 -15.69 17.28 -57.17 -0.99 -16.67 16 9 O -0.92 -17.62 17.05 -57.17 -0.97 -18.59 16 10 C -0.62 -6.88 5.82 -39.58 -0.23 -7.11 16 11 C 0.00 -0.03 8.88 -39.59 -0.35 -0.38 16 12 C -0.08 -0.39 10.05 -39.59 -0.40 -0.79 16 13 C -0.06 -0.45 8.62 -39.59 -0.34 -0.79 16 14 C 0.35 3.82 4.82 -39.59 -0.19 3.63 16 15 F -0.14 -2.70 16.65 2.25 0.04 -2.66 16 16 F -0.18 -2.79 15.30 2.25 0.03 -2.75 16 17 F -0.15 -2.54 15.31 2.25 0.03 -2.51 16 18 F -0.17 -2.64 15.32 2.25 0.03 -2.60 16 19 F -0.16 -2.67 15.31 2.25 0.03 -2.64 16 20 C -0.01 -0.14 8.10 -39.58 -0.32 -0.46 16 21 C 0.49 13.92 7.23 36.01 0.26 14.18 16 22 O -0.69 -21.96 18.00 -20.22 -0.36 -22.33 16 23 O -0.68 -21.45 17.59 -20.23 -0.36 -21.80 16 24 H 0.09 1.00 8.04 -52.48 -0.42 0.58 16 25 H 0.10 1.15 7.99 -52.49 -0.42 0.73 16 26 H 0.07 0.76 8.14 -51.93 -0.42 0.34 16 27 H 0.06 0.73 6.08 -51.93 -0.32 0.42 16 28 H 0.06 0.69 8.06 -51.93 -0.42 0.27 16 29 H 0.08 1.32 8.14 -51.93 -0.42 0.89 16 30 H 0.09 1.46 7.99 -51.92 -0.41 1.05 16 31 H 0.08 1.28 7.21 -51.93 -0.37 0.91 16 32 H 0.42 6.37 7.70 -34.47 -0.27 6.11 16 33 H 0.19 1.44 7.62 -52.48 -0.40 1.04 16 34 H 0.19 0.18 8.06 -52.48 -0.42 -0.25 16 35 H 0.19 0.98 7.40 -52.49 -0.39 0.59 16 36 H 0.19 2.10 6.96 -52.48 -0.37 1.73 16 LS Contribution 346.89 15.07 5.23 5.23 Total: -1.00 -42.11 346.89 -4.61 -46.72 By element: Atomic # 1 Polarization: 19.46 SS G_CDS: -5.05 Total: 14.40 kcal Atomic # 6 Polarization: 4.83 SS G_CDS: -1.65 Total: 3.18 kcal Atomic # 7 Polarization: -18.02 SS G_CDS: -0.02 Total: -18.05 kcal Atomic # 8 Polarization: -76.71 SS G_CDS: -2.68 Total: -79.40 kcal Atomic # 9 Polarization: -13.34 SS G_CDS: 0.18 Total: -13.16 kcal Atomic # 16 Polarization: 41.68 SS G_CDS: -0.61 Total: 41.07 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -42.11 -4.61 -46.72 kcal The number of atoms in the molecule is 36 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. REAL300017045393.mol2 37 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 266.496 kcal (2) G-P(sol) polarization free energy of solvation -42.106 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 224.390 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.613 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.719 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.777 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.93 seconds