Wall clock time and date at job start Tue Jan 14 2020 15:11:32 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 O 2 2 C 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 H 1.08999 * 109.47470 * 54.99659 * 4 2 1 6 6 O 1.42896 * 109.47700 * 174.99948 * 4 2 1 7 7 C 1.53011 * 109.46906 * 295.00032 * 4 2 1 8 8 C 1.53000 * 109.47049 * 174.99863 * 7 4 2 9 9 N 1.46497 * 109.46700 * 179.97438 * 8 7 4 10 10 S 1.65602 * 119.99713 * 165.00009 * 9 8 7 11 11 O 1.42101 * 106.40132 * 178.54129 * 10 9 8 12 12 O 1.42097 * 106.40197 * 311.46232 * 10 9 8 13 13 C 1.76196 * 107.21779 * 65.00091 * 10 9 8 14 14 C 1.38231 * 120.00485 * 270.27113 * 13 10 9 15 15 C 1.38234 * 120.00393 * 180.02562 * 14 13 10 16 16 C 1.38230 * 119.99866 * 359.97438 * 15 14 13 17 Xx 1.81002 * 119.99853 * 179.97438 * 16 15 14 18 17 F 9.18048 * 152.99404 * 143.89320 * 6 1 2 19 18 F 1.61006 * 89.99824 * 135.00382 * 17 16 15 20 19 F 1.60999 * 90.00119 * 315.00613 * 17 16 15 21 20 F 1.61000 * 90.00039 * 225.00608 * 17 16 15 22 21 F 1.61000 * 89.99961 * 45.00608 * 17 16 15 23 22 C 1.38238 * 120.00315 * 359.96086 * 16 15 14 24 23 C 1.38230 * 119.99524 * 359.85877 * 23 16 15 25 24 H 0.96706 * 113.99827 * 59.99225 * 6 4 2 26 25 H 1.09001 * 109.46360 * 294.99538 * 7 4 2 27 26 H 1.08999 * 109.47071 * 54.99786 * 7 4 2 28 27 H 1.08999 * 109.47051 * 300.00048 * 8 7 4 29 28 H 1.09000 * 109.46723 * 60.00038 * 8 7 4 30 29 H 0.97000 * 120.00618 * 344.99985 * 9 8 7 31 30 H 1.08004 * 119.99670 * 359.97438 * 14 13 10 32 31 H 1.08004 * 119.99969 * 179.97438 * 15 14 13 33 32 H 1.07995 * 120.00290 * 180.02562 * 23 16 15 34 33 H 1.08002 * 120.00161 * 180.02562 * 24 23 16 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 1 1.6441 -1.9184 -0.8327 6 8 3.3733 -1.0470 -0.1125 7 6 1.6999 -2.0453 1.3171 8 6 2.3630 -3.4234 1.2721 9 7 2.1022 -4.1320 2.5275 10 16 2.3693 -5.7632 2.6285 11 8 2.0596 -6.1386 3.9636 12 8 1.7428 -6.3434 1.4928 13 6 4.1006 -6.0215 2.4280 14 6 4.6289 -6.2155 1.1654 15 6 5.9871 -6.4187 1.0081 16 6 6.8172 -6.4275 2.1133 17 9 10.1775 -6.9294 1.7261 18 9 8.8950 -5.4833 2.9253 19 9 8.2961 -7.9052 0.8896 20 9 8.5833 -7.7284 3.1413 21 9 8.6078 -5.6602 0.6735 22 6 6.2892 -6.2322 3.3759 23 6 4.9315 -6.0253 3.5328 24 1 3.7353 -0.5050 0.6019 25 1 2.1084 -1.4725 2.1496 26 1 0.6246 -2.1637 1.4504 27 1 1.9546 -3.9962 0.4395 28 1 3.4383 -3.3049 1.1388 29 1 1.7730 -3.6457 3.2996 30 1 3.9802 -6.2090 0.3018 31 1 6.3997 -6.5706 0.0216 32 1 6.9378 -6.2387 4.2394 33 1 4.5190 -5.8723 4.5191 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=WATER REAL300016213988.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 15:11:32 Heat of formation + Delta-G solvation = 135.167065 kcal Electronic energy + Delta-G solvation = -31499.619018 eV Core-core repulsion = 25662.126927 eV Total energy + Delta-G solvation = -5837.492091 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 14.50 seconds Orbital eigenvalues (eV) -43.92540 -41.60337 -40.58593 -40.26602 -40.12351 -40.08408 -40.01025 -39.96255 -38.97600 -38.39575 -37.04709 -36.94386 -33.14779 -32.47534 -32.08102 -28.48753 -24.18960 -23.88315 -23.82154 -23.22327 -20.77611 -20.56664 -19.50405 -19.30393 -18.92511 -18.41069 -17.81161 -17.52000 -17.13913 -16.44462 -16.19115 -15.81061 -15.56785 -15.27553 -14.82878 -14.72611 -14.39857 -14.08436 -13.92628 -13.60825 -13.25719 -13.18122 -13.12736 -12.97982 -12.85257 -12.58145 -12.50855 -12.10473 -12.04610 -11.26121 -10.99104 -10.96935 -10.71836 -10.57558 -10.50528 -10.46938 -10.27145 -10.08313 -9.93872 -9.76722 -9.61097 -9.25720 -8.64254 -8.51242 -5.56103 -2.79052 -1.05272 -0.74326 -0.43583 -0.36288 -0.08973 0.33878 1.38873 1.76172 2.11941 2.26808 2.70916 3.00291 3.12125 3.27650 3.40504 3.59405 3.77530 3.83650 3.88151 4.02242 4.31826 4.37213 4.37572 4.42857 4.50281 4.62889 4.66653 4.71127 4.86388 5.12340 5.41604 5.52517 6.11686 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.012098 B = 0.003254 C = 0.002767 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2313.970736 B = 8603.454398 C =10115.937856 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.199 6.199 2 C 0.540 3.460 3 O -0.225 6.225 4 C 0.244 3.756 5 H 0.305 0.695 6 O -0.353 6.353 7 C -0.165 4.165 8 C 0.091 3.909 9 N -1.085 6.085 10 S 2.760 3.240 11 O -0.965 6.965 12 O -0.948 6.948 13 C -0.709 4.709 14 C 0.041 3.959 15 C -0.181 4.181 16 C 0.470 3.530 17 F -0.283 7.283 18 F -0.579 7.579 19 F -0.601 7.601 20 F -0.602 7.602 21 F -0.586 7.586 22 C -0.188 4.188 23 C 0.038 3.962 24 H 0.466 0.534 25 H 0.161 0.839 26 H 0.179 0.821 27 H 0.137 0.863 28 H 0.100 0.900 29 H 0.444 0.556 30 H 0.230 0.770 31 H 0.131 0.869 32 H 0.121 0.879 33 H 0.211 0.789 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -60.083 40.315 -7.952 72.791 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 O -0.095 6.095 2 C 0.341 3.659 3 O -0.125 6.125 4 C 0.164 3.836 5 H 0.320 0.680 6 O -0.157 6.157 7 C -0.203 4.203 8 C -0.035 4.035 9 N -0.853 5.853 10 S 2.840 3.160 11 O -0.955 6.955 12 O -0.938 6.938 13 C -0.787 4.787 14 C 0.023 3.977 15 C -0.200 4.200 16 C 0.460 3.540 17 F -0.283 7.283 18 F -0.577 7.577 19 F -0.599 7.599 20 F -0.599 7.599 21 F -0.582 7.582 22 C -0.207 4.207 23 C 0.020 3.980 24 H 0.334 0.666 25 H 0.179 0.821 26 H 0.197 0.803 27 H 0.154 0.846 28 H 0.118 0.882 29 H 0.285 0.715 30 H 0.246 0.754 31 H 0.149 0.851 32 H 0.139 0.861 33 H 0.228 0.772 Dipole moment (debyes) X Y Z Total from point charges -60.701 39.754 -8.474 73.054 hybrid contribution 3.888 0.168 0.644 3.944 sum -56.814 39.922 -7.831 69.878 Atomic orbital electron populations 1.91560 1.07557 1.45929 1.64490 1.23492 0.87204 0.82758 0.72484 1.91607 1.60291 0.95322 1.65259 1.29252 0.77410 0.65235 1.11691 0.68037 1.86758 1.16500 1.55238 1.57199 1.24002 1.11229 0.91957 0.93146 1.22040 1.02770 0.90984 0.87732 1.55123 1.81672 1.27109 1.21428 1.00554 0.69785 0.72991 0.72640 1.93615 1.82239 1.81450 1.38189 1.93603 1.71451 1.75731 1.53004 1.31901 1.29083 1.19922 0.97801 1.21387 0.87731 0.89468 0.99150 1.21924 0.93526 1.05274 0.99268 1.25710 0.43711 0.89333 0.95274 1.99917 1.44403 1.98379 1.85635 1.99889 1.94335 1.93277 1.70153 1.99898 1.87780 1.74712 1.97508 1.99878 1.85613 1.93848 1.80567 1.99879 1.95396 1.87242 1.75656 1.21788 0.97421 1.05690 0.95761 1.21202 0.85128 0.89976 1.01740 0.66613 0.82146 0.80320 0.84554 0.88163 0.71536 0.75401 0.85077 0.86141 0.77199 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 365. 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 O -0.20 5.55 17.89 19.05 0.34 5.89 16 2 C 0.54 -17.98 7.40 71.23 0.53 -17.46 16 3 O -0.22 5.79 17.22 25.15 0.43 6.22 16 4 C 0.24 -9.57 3.46 29.85 0.10 -9.46 16 5 H 0.31 -14.50 8.14 -2.39 -0.02 -14.52 16 6 O -0.35 11.80 12.53 -130.06 -1.63 10.17 16 7 C -0.16 5.95 5.01 30.60 0.15 6.10 16 8 C 0.09 -1.98 6.12 86.38 0.53 -1.45 16 9 N -1.08 12.56 6.00 -187.49 -1.12 11.43 16 10 S 2.76 19.41 5.74 -56.49 -0.32 19.09 16 11 O -0.97 -13.98 17.28 -128.00 -2.21 -16.19 16 12 O -0.95 -8.99 16.76 -128.00 -2.15 -11.14 16 13 C -0.71 -16.64 5.95 22.27 0.13 -16.51 16 14 C 0.04 1.21 9.52 22.27 0.21 1.42 16 15 C -0.18 -10.37 8.62 22.27 0.19 -10.18 16 16 C 0.47 35.93 4.82 22.27 0.11 36.04 16 17 F -0.28 -34.20 16.66 44.97 0.75 -33.45 16 18 F -0.58 -63.53 15.30 44.97 0.69 -62.84 16 19 F -0.60 -67.56 15.32 44.97 0.69 -66.87 16 20 F -0.60 -68.35 15.31 44.97 0.69 -67.66 16 21 F -0.59 -63.41 15.31 44.97 0.69 -62.72 16 22 C -0.19 -11.36 8.62 22.27 0.19 -11.17 16 23 C 0.04 1.29 9.52 22.27 0.21 1.50 16 24 H 0.47 -18.55 8.79 -74.05 -0.65 -19.20 16 25 H 0.16 -6.40 8.14 -2.39 -0.02 -6.42 16 26 H 0.18 -7.21 8.07 -2.39 -0.02 -7.23 16 27 H 0.14 -3.45 7.75 -2.39 -0.02 -3.46 16 28 H 0.10 -1.96 7.82 -2.39 -0.02 -1.98 16 29 H 0.44 -7.92 8.65 -96.75 -0.84 -8.76 16 30 H 0.23 3.11 7.62 -2.91 -0.02 3.09 16 31 H 0.13 8.47 7.40 -2.91 -0.02 8.45 16 32 H 0.12 8.37 7.40 -2.91 -0.02 8.35 16 33 H 0.21 4.66 7.62 -2.91 -0.02 4.64 16 Total: -1.00 -323.82 327.76 -2.47 -326.29 By element: Atomic # 1 Polarization: -35.37 SS G_CDS: -1.67 Total: -37.05 kcal Atomic # 6 Polarization: -23.53 SS G_CDS: 2.36 Total: -21.17 kcal Atomic # 7 Polarization: 12.56 SS G_CDS: -1.12 Total: 11.43 kcal Atomic # 8 Polarization: 0.17 SS G_CDS: -5.21 Total: -5.05 kcal Atomic # 9 Polarization: -297.05 SS G_CDS: 3.50 Total: -293.55 kcal Atomic # 16 Polarization: 19.41 SS G_CDS: -0.32 Total: 19.09 kcal Total: -323.82 -2.47 -326.29 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. REAL300016213988.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 461.456 kcal (2) G-P(sol) polarization free energy of solvation -323.820 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 137.637 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.469 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -326.289 kcal (6) G-S(sol) free energy of system = (1) + (5) 135.167 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 14.50 seconds