Wall clock time and date at job start Thu Jan 16 2020 21:16:30 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 1.52995 * 1 3 3 C 1.53002 * 109.47136 * 2 1 4 4 H 1.08998 * 109.47449 * 305.76840 * 3 2 1 5 5 C 1.53002 * 109.47309 * 185.76589 * 3 2 1 6 6 C 1.50693 * 109.47008 * 175.00131 * 5 3 2 7 7 O 1.21920 * 120.00596 * 0.02562 * 6 5 3 8 8 O 1.21926 * 119.99913 * 179.97438 * 6 5 3 9 9 N 1.46507 * 109.46610 * 65.76691 * 3 2 1 10 10 S 1.65604 * 119.99596 * 245.83580 * 9 3 2 11 11 O 1.42101 * 106.39545 * 180.02562 * 10 9 3 12 12 O 1.42095 * 106.40416 * 312.96100 * 10 9 3 13 13 C 1.76198 * 107.21638 * 66.50736 * 10 9 3 14 14 C 1.38232 * 119.99814 * 264.26362 * 13 10 9 15 15 C 1.38237 * 120.00164 * 179.97438 * 14 13 10 16 16 C 1.38228 * 119.99870 * 359.97438 * 15 14 13 17 Xx 1.81000 * 120.00326 * 179.97438 * 16 15 14 18 17 F 8.04953 * 7.75566 * 293.42907 * 2 1 3 19 18 F 1.60996 * 90.00284 * 134.99617 * 17 16 15 20 19 F 1.61008 * 89.99670 * 314.99897 * 17 16 15 21 20 F 1.60999 * 90.00277 * 224.99896 * 17 16 15 22 21 F 1.60994 * 89.99979 * 44.99739 * 17 16 15 23 22 C 1.38240 * 120.00230 * 359.95397 * 16 15 14 24 23 C 1.38229 * 120.00340 * 83.99476 * 13 10 9 25 24 H 1.08998 * 109.47541 * 294.28415 * 1 2 3 26 25 H 1.09003 * 109.47126 * 54.28390 * 1 2 3 27 26 H 1.09007 * 109.47020 * 174.28051 * 1 2 3 28 27 H 1.08998 * 109.47029 * 120.00025 * 2 1 3 29 28 H 1.08999 * 109.47155 * 240.00047 * 2 1 3 30 29 H 1.09006 * 109.46708 * 295.00463 * 5 3 2 31 30 H 1.09000 * 109.46836 * 55.00068 * 5 3 2 32 31 H 0.96996 * 120.00001 * 65.84303 * 9 3 2 33 32 H 1.08000 * 120.00177 * 359.97438 * 14 13 10 34 33 H 1.08004 * 119.99916 * 179.97438 * 15 14 13 35 34 H 1.07992 * 120.00336 * 180.02562 * 23 16 15 36 35 H 1.08008 * 119.99788 * 0.20087 * 24 13 10 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 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 1 1.5948 1.9853 -0.8338 5 6 3.5631 1.4450 -0.1449 6 6 4.0536 2.8645 -0.2683 7 8 3.2588 3.7887 -0.2422 8 8 5.2455 3.0890 -0.3932 9 7 1.6682 2.0918 1.2596 10 16 0.5933 3.3516 1.2559 11 8 0.4447 3.7561 2.6100 12 8 1.0114 4.2329 0.2226 13 6 -0.9674 2.7041 0.7565 14 6 -1.3581 2.7860 -0.5670 15 6 -2.5824 2.2775 -0.9590 16 6 -3.4156 1.6866 -0.0277 17 9 -6.4459 0.4319 -0.9967 18 9 -4.7442 -0.3081 0.3247 19 9 -5.2934 2.3510 -1.4062 20 9 -5.7138 1.7102 0.7378 21 9 -4.3239 0.3327 -1.8192 22 6 -3.0243 1.6034 1.2956 23 6 -1.7987 2.1092 1.6869 24 1 -0.3634 0.4226 0.9367 25 1 -0.3633 0.5999 -0.8344 26 1 -0.3633 -1.0226 -0.1024 27 1 1.8933 -0.5138 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 4.0123 0.9802 0.7328 30 1 3.8441 0.8847 -1.0366 31 1 2.0517 1.7839 2.0956 32 1 -0.7070 3.2472 -1.2947 33 1 -2.8878 2.3418 -1.9929 34 1 -3.6750 1.1414 2.0231 35 1 -1.4930 2.0442 2.7208 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 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 REAL300017615546.mol2 36 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 21:16:30 Heat of formation + Delta-G solvation = 203.913614 kcal Electronic energy + Delta-G solvation = -32995.791109 eV Core-core repulsion = 27324.424665 eV Total energy + Delta-G solvation = -5671.366444 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 36.56 seconds Orbital eigenvalues (eV) -43.18117 -43.05768 -42.94752 -42.88160 -42.62234 -40.56651 -37.89692 -36.94991 -35.91020 -35.50375 -32.47652 -32.27846 -31.99807 -31.49060 -29.07896 -24.11372 -23.92457 -23.69167 -20.96936 -19.83258 -18.52306 -17.70660 -17.15470 -16.71850 -15.95136 -15.72337 -15.42562 -14.99396 -14.84179 -14.51464 -14.17402 -13.96417 -13.92205 -13.71525 -13.57785 -13.44962 -13.31599 -13.31147 -13.07879 -12.95268 -12.87001 -12.78707 -12.60870 -12.53230 -12.40744 -12.39063 -12.23837 -11.96481 -11.81308 -11.55184 -11.42657 -11.27700 -11.11288 -11.03559 -10.71347 -10.71179 -10.59924 -10.43327 -10.23489 -10.19638 -9.21078 -7.45897 -7.36950 -6.95072 -4.11930 -3.62163 -2.68162 -0.59136 -0.04469 0.43340 2.10059 3.18194 3.19733 3.41951 3.66749 3.90063 4.03191 4.45575 4.48424 4.71046 4.82180 4.85544 4.88733 5.01825 5.11627 5.16912 5.34462 5.47465 5.51292 5.66563 5.75340 5.85970 6.13619 6.16314 6.29780 6.59836 6.91015 6.94342 7.29281 10.68386 11.03253 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.019830 B = 0.003737 C = 0.003561 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1411.666126 B = 7490.721173 C = 7862.068750 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.166 4.166 2 C -0.140 4.140 3 C 0.174 3.826 4 H 0.091 0.909 5 C -0.197 4.197 6 C 0.479 3.521 7 O -0.662 6.662 8 O -0.711 6.711 9 N -1.080 6.080 10 S 2.682 3.318 11 O -0.960 6.960 12 O -0.869 6.869 13 C -0.671 4.671 14 C 0.038 3.962 15 C -0.132 4.132 16 C 0.415 3.585 17 F -0.135 7.135 18 F -0.172 7.172 19 F -0.167 7.167 20 F -0.171 7.171 21 F -0.167 7.167 22 C -0.134 4.134 23 C 0.034 3.966 24 H 0.050 0.950 25 H 0.051 0.949 26 H 0.057 0.943 27 H 0.069 0.931 28 H 0.075 0.925 29 H 0.062 0.938 30 H 0.068 0.932 31 H 0.414 0.586 32 H 0.200 0.800 33 H 0.192 0.808 34 H 0.190 0.810 35 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.264 -6.963 3.799 15.455 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 -0.223 4.223 2 C -0.179 4.179 3 C 0.067 3.933 4 H 0.109 0.891 5 C -0.238 4.238 6 C 0.314 3.686 7 O -0.576 6.576 8 O -0.629 6.629 9 N -0.840 5.840 10 S 2.761 3.239 11 O -0.950 6.950 12 O -0.858 6.858 13 C -0.747 4.747 14 C 0.020 3.980 15 C -0.150 4.150 16 C 0.409 3.591 17 F -0.135 7.135 18 F -0.170 7.170 19 F -0.165 7.165 20 F -0.170 7.170 21 F -0.165 7.165 22 C -0.152 4.152 23 C 0.016 3.984 24 H 0.069 0.931 25 H 0.070 0.930 26 H 0.076 0.924 27 H 0.087 0.913 28 H 0.093 0.907 29 H 0.081 0.919 30 H 0.087 0.913 31 H 0.248 0.752 32 H 0.216 0.784 33 H 0.209 0.791 34 H 0.208 0.792 35 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -13.112 -5.653 3.778 14.770 hybrid contribution -1.809 -1.841 -0.245 2.593 sum -14.921 -7.494 3.532 17.067 Atomic orbital electron populations 1.22167 0.97026 1.02153 1.00918 1.22078 0.95052 0.97796 1.03007 1.20631 0.97384 0.90780 0.84493 0.89115 1.23084 0.93030 1.06368 1.01328 1.18349 0.86487 0.86498 0.77308 1.90818 1.60040 1.45822 1.60947 1.90644 1.22154 1.87163 1.62899 1.55152 1.57800 1.55788 1.15274 1.03203 0.72228 0.73857 0.74643 1.93583 1.86436 1.79838 1.35191 1.93817 1.76290 1.58283 1.57412 1.32780 1.27641 1.12653 1.01630 1.21473 0.90104 0.91013 0.95442 1.22135 0.90321 0.98411 1.04115 1.27226 0.47770 0.93609 0.90459 2.00000 1.89157 1.27959 1.96373 1.99921 1.76919 1.42333 1.97873 1.99921 1.96888 1.21231 1.98502 1.99920 1.92928 1.44967 1.79149 1.99922 1.67995 1.62148 1.86415 1.22048 0.97113 1.03015 0.93058 1.21264 0.86610 0.89514 1.01055 0.93125 0.92963 0.92359 0.91266 0.90661 0.91893 0.91311 0.75189 0.78372 0.79078 0.79249 0.79221 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 728. 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 -0.17 -1.45 8.49 37.15 0.32 -1.13 16 2 C -0.14 -1.51 5.60 -26.73 -0.15 -1.65 16 3 C 0.17 2.65 1.93 -67.92 -0.13 2.52 16 4 H 0.09 1.41 7.35 -51.93 -0.38 1.03 16 5 C -0.20 -4.05 5.46 -27.89 -0.15 -4.20 16 6 C 0.48 14.05 7.92 36.00 0.28 14.34 16 7 O -0.66 -20.24 13.01 -27.76 -0.36 -20.60 16 8 O -0.71 -24.36 18.00 -20.23 -0.36 -24.72 16 9 N -1.08 -15.32 4.29 -4.89 -0.02 -15.34 16 10 S 2.68 38.21 5.54 -107.50 -0.60 37.62 16 11 O -0.96 -14.88 17.44 -57.17 -1.00 -15.88 16 12 O -0.87 -16.90 13.43 -66.88 -0.90 -17.80 16 13 C -0.67 -6.08 3.81 -39.59 -0.15 -6.23 16 14 C 0.04 0.30 7.66 -39.58 -0.30 0.00 16 15 C -0.13 -1.04 8.50 -39.59 -0.34 -1.38 16 16 C 0.42 4.04 4.82 -39.58 -0.19 3.85 16 17 F -0.13 -2.52 16.66 2.25 0.04 -2.48 16 18 F -0.17 -2.59 15.31 2.25 0.03 -2.56 16 19 F -0.17 -2.58 15.31 2.25 0.03 -2.54 16 20 F -0.17 -2.61 15.31 2.25 0.03 -2.57 16 21 F -0.17 -2.55 15.31 2.25 0.03 -2.51 16 22 C -0.13 -0.97 8.62 -39.58 -0.34 -1.31 16 23 C 0.03 0.22 7.90 -39.59 -0.31 -0.09 16 24 H 0.05 0.37 4.91 -51.93 -0.26 0.12 16 25 H 0.05 0.42 6.10 -51.93 -0.32 0.11 16 26 H 0.06 0.48 8.14 -51.93 -0.42 0.05 16 27 H 0.07 0.68 8.14 -51.93 -0.42 0.26 16 28 H 0.07 0.78 8.14 -51.93 -0.42 0.36 16 29 H 0.06 1.21 8.14 -51.93 -0.42 0.78 16 30 H 0.07 1.33 8.14 -51.93 -0.42 0.90 16 31 H 0.41 5.04 8.96 -34.48 -0.31 4.74 16 32 H 0.20 1.39 7.50 -52.49 -0.39 0.99 16 33 H 0.19 1.25 7.40 -52.48 -0.39 0.86 16 34 H 0.19 1.07 7.40 -52.49 -0.39 0.68 16 35 H 0.19 0.76 7.76 -52.48 -0.41 0.35 16 LS Contribution 318.41 15.07 4.80 4.80 Total: -1.00 -43.97 318.41 -4.69 -48.65 By element: Atomic # 1 Polarization: 16.19 SS G_CDS: -4.95 Total: 11.23 kcal Atomic # 6 Polarization: 6.17 SS G_CDS: -1.47 Total: 4.71 kcal Atomic # 7 Polarization: -15.32 SS G_CDS: -0.02 Total: -15.34 kcal Atomic # 8 Polarization: -76.38 SS G_CDS: -2.62 Total: -79.00 kcal Atomic # 9 Polarization: -12.84 SS G_CDS: 0.18 Total: -12.67 kcal Atomic # 16 Polarization: 38.21 SS G_CDS: -0.60 Total: 37.62 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -43.97 -4.69 -48.65 kcal The number of atoms in the molecule is 35 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. REAL300017615546.mol2 36 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 252.565 kcal (2) G-P(sol) polarization free energy of solvation -43.966 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 208.599 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.685 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.652 kcal (6) G-S(sol) free energy of system = (1) + (5) 203.914 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.56 seconds