Wall clock time and date at job start Mon Jan 13 2020 19:42:47 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 C 2 2 C 1.52994 * 1 3 3 C 1.52999 * 109.47268 * 2 1 4 4 C 1.53005 * 109.46971 * 180.02562 * 3 2 1 5 5 H 1.09002 * 109.47314 * 305.00491 * 4 3 2 6 6 C 1.52997 * 109.46906 * 185.00234 * 4 3 2 7 7 C 1.50697 * 109.47556 * 66.15775 * 6 4 3 8 8 O 1.21919 * 119.99556 * 6.16804 * 7 6 4 9 9 O 1.21915 * 120.00316 * 186.17581 * 7 6 4 10 10 N 1.46504 * 109.47186 * 64.99778 * 4 3 2 11 11 S 1.65602 * 120.00095 * 215.95067 * 10 4 3 12 12 O 1.42099 * 106.39853 * 177.46282 * 11 10 4 13 13 O 1.42098 * 106.40173 * 310.38048 * 11 10 4 14 14 C 1.76195 * 107.21526 * 63.92323 * 11 10 4 15 15 C 1.38239 * 119.99999 * 270.26759 * 14 11 10 16 16 C 1.38236 * 119.99770 * 180.02562 * 15 14 11 17 17 C 1.38236 * 120.00213 * 359.97438 * 16 15 14 18 Xx 1.80994 * 119.99763 * 179.97438 * 17 16 15 19 18 F 7.61282 * 108.23833 * 154.08391 * 2 1 3 20 19 F 1.60997 * 90.00244 * 134.99940 * 18 17 16 21 20 F 1.61002 * 90.00226 * 314.99927 * 18 17 16 22 21 F 1.61002 * 90.00094 * 225.00120 * 18 17 16 23 22 F 1.61002 * 90.00376 * 44.99939 * 18 17 16 24 23 C 1.38230 * 120.00030 * 359.95696 * 17 16 15 25 24 C 1.38235 * 120.00061 * 89.99943 * 14 11 10 26 25 H 1.08998 * 109.47753 * 180.02562 * 1 2 3 27 26 H 1.09004 * 109.46758 * 300.00077 * 1 2 3 28 27 H 1.09004 * 109.47703 * 59.99419 * 1 2 3 29 28 H 1.09002 * 109.47191 * 120.00635 * 2 1 3 30 29 H 1.09004 * 109.46758 * 239.99923 * 2 1 3 31 30 H 1.08997 * 109.47127 * 300.00186 * 3 2 1 32 31 H 1.08996 * 109.47223 * 60.00868 * 3 2 1 33 32 H 1.09009 * 109.46947 * 186.15625 * 6 4 3 34 33 H 1.08997 * 109.46858 * 306.15077 * 6 4 3 35 34 H 0.97002 * 119.99420 * 35.95677 * 10 4 3 36 35 H 1.07997 * 119.99661 * 359.97438 * 15 14 11 37 36 H 1.08005 * 119.99572 * 179.97438 * 16 15 14 38 37 H 1.08000 * 119.99835 * 180.02562 * 24 17 16 39 38 H 1.07999 * 120.00430 * 0.20561 * 25 14 11 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 6 3.5700 1.4424 -0.0006 5 1 3.9337 0.8527 0.8409 6 6 4.0801 2.8793 0.1251 7 6 3.7067 3.4284 1.4779 8 8 3.1903 2.7015 2.3094 9 8 3.9208 4.5995 1.7408 10 7 4.0578 0.8588 -1.2527 11 16 5.4284 -0.0708 -1.2544 12 8 5.5998 -0.5303 -2.5880 13 8 6.4176 0.6718 -0.5550 14 6 5.0923 -1.4970 -0.2759 15 6 5.3470 -1.4789 1.0827 16 6 5.0838 -2.5980 1.8502 17 6 4.5655 -3.7352 1.2592 18 9 3.9125 -6.5033 3.1601 19 9 2.7982 -5.3695 1.5310 20 9 5.6450 -5.0320 2.9974 21 9 4.9090 -6.1303 1.1437 22 9 3.5342 -4.2712 3.3847 23 6 4.3095 -3.7529 -0.0990 24 6 4.5688 -2.6323 -0.8659 25 1 -0.3634 -1.0276 0.0005 26 1 -0.3633 0.5139 0.8900 27 1 -0.3635 0.5139 -0.8899 28 1 1.8933 -0.5139 0.8899 29 1 1.8932 -0.5139 -0.8900 30 1 1.6766 1.9563 -0.8899 31 1 1.6768 1.9563 0.8900 32 1 5.1645 2.8909 0.0151 33 1 3.6293 3.4943 -0.6537 34 1 3.5780 1.0169 -2.0808 35 1 5.7523 -0.5906 1.5442 36 1 5.2832 -2.5840 2.9116 37 1 3.9042 -4.6411 -0.5606 38 1 4.3689 -2.6462 -1.9271 RHF calculation, no. of doubly occupied orbitals= 67 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008138630.mol2 39 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 19:42:47 Heat of formation + Delta-G solvation = 190.708712 kcal Electronic energy + Delta-G solvation = -34758.319128 eV Core-core repulsion = 28930.842457 eV Total energy + Delta-G solvation = -5827.476671 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 23.66 seconds Orbital eigenvalues (eV) -44.17101 -41.66065 -40.64756 -40.18234 -40.08525 -40.04362 -40.00645 -39.72758 -39.04423 -38.51747 -37.24319 -34.66747 -32.92356 -32.54059 -32.19057 -28.73356 -24.75391 -24.08343 -23.94433 -22.75476 -22.33859 -21.24468 -19.67169 -19.50586 -19.31747 -19.20339 -18.53394 -17.61826 -16.75645 -16.27424 -16.13016 -15.93540 -15.61004 -15.40815 -15.32174 -14.88764 -14.54283 -14.47777 -14.17826 -14.01129 -13.74519 -13.44809 -13.37365 -13.03700 -12.83661 -12.71713 -12.63400 -12.25799 -12.14267 -12.09754 -11.98308 -11.52139 -11.39061 -11.30556 -11.02258 -10.98811 -10.69243 -10.55703 -10.49424 -10.29812 -10.05853 -10.00099 -9.78345 -9.67561 -9.29695 -8.66752 -8.54583 -5.98320 -2.82392 -1.20079 -0.95260 -0.58778 -0.52727 -0.13879 0.50280 1.46172 1.95312 2.07949 2.41494 2.85312 2.94588 3.30681 3.34737 3.43952 3.48120 3.56162 3.66068 3.71496 3.82128 4.00236 4.08826 4.18075 4.27306 4.33238 4.39179 4.53303 4.60780 4.66088 4.77722 4.85279 5.00602 5.32132 5.36315 5.43546 5.49421 5.53723 5.65370 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.011235 B = 0.003788 C = 0.003502 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2491.629133 B = 7390.855048 C = 7994.493699 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.159 4.159 2 C -0.149 4.149 3 C -0.135 4.135 4 C 0.091 3.909 5 H 0.136 0.864 6 C 0.040 3.960 7 C 0.527 3.473 8 O -0.148 6.148 9 O -0.132 6.132 10 N -1.007 6.007 11 S 2.747 3.253 12 O -0.936 6.936 13 O -0.922 6.922 14 C -0.715 4.715 15 C 0.039 3.961 16 C -0.181 4.181 17 C 0.473 3.527 18 F -0.279 7.279 19 F -0.597 7.597 20 F -0.594 7.594 21 F -0.603 7.603 22 F -0.575 7.575 23 C -0.188 4.188 24 C 0.040 3.960 25 H 0.015 0.985 26 H 0.058 0.942 27 H 0.087 0.913 28 H 0.036 0.964 29 H 0.079 0.921 30 H 0.152 0.848 31 H 0.109 0.891 32 H 0.249 0.751 33 H 0.280 0.720 34 H 0.462 0.538 35 H 0.236 0.764 36 H 0.129 0.871 37 H 0.120 0.880 38 H 0.214 0.786 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.144 67.528 -23.851 71.685 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 -0.217 4.217 2 C -0.187 4.187 3 C -0.173 4.173 4 C -0.019 4.019 5 H 0.154 0.846 6 C -0.003 4.003 7 C 0.337 3.663 8 O -0.044 6.044 9 O -0.030 6.030 10 N -0.781 5.781 11 S 2.828 3.172 12 O -0.926 6.926 13 O -0.911 6.911 14 C -0.793 4.793 15 C 0.021 3.979 16 C -0.200 4.200 17 C 0.462 3.538 18 F -0.279 7.279 19 F -0.595 7.595 20 F -0.592 7.592 21 F -0.598 7.598 22 F -0.573 7.573 23 C -0.207 4.207 24 C 0.022 3.978 25 H 0.035 0.965 26 H 0.077 0.923 27 H 0.106 0.894 28 H 0.055 0.945 29 H 0.097 0.903 30 H 0.170 0.830 31 H 0.127 0.873 32 H 0.265 0.735 33 H 0.295 0.705 34 H 0.307 0.693 35 H 0.252 0.748 36 H 0.147 0.853 37 H 0.138 0.862 38 H 0.231 0.769 Dipole moment (debyes) X Y Z Total from point charges -2.445 67.840 -23.490 71.834 hybrid contribution -1.268 -3.785 2.253 4.583 sum -3.713 64.056 -21.237 67.586 Atomic orbital electron populations 1.21791 0.96020 1.00685 1.03180 1.21712 0.96344 0.97761 1.02834 1.22443 0.88681 0.97433 1.08735 1.22570 0.99956 0.89899 0.89449 0.84638 1.28938 1.14381 0.93349 0.63601 1.23437 0.73605 0.86605 0.82683 1.91638 1.55546 1.54830 1.02383 1.91583 1.64067 1.18068 1.29268 1.56147 1.48280 1.55887 1.17744 1.01299 0.72516 0.71349 0.72035 1.93691 1.83496 1.80906 1.34528 1.93644 1.53737 1.68660 1.75101 1.31720 1.18567 1.20976 1.08055 1.21406 0.90804 0.95088 0.90598 1.21842 1.03079 0.90737 1.04320 1.25724 0.88801 0.60047 0.79214 1.99917 1.99961 1.31168 1.96890 1.99896 1.75835 1.85349 1.98369 1.99893 1.87293 1.83959 1.88032 1.99885 1.95686 1.74676 1.89567 1.99872 1.97757 1.67786 1.91836 1.21874 1.05488 1.03053 0.90258 1.21252 0.89609 0.86229 1.00725 0.96518 0.92284 0.89447 0.94506 0.90267 0.83049 0.87302 0.73470 0.70501 0.69293 0.74773 0.85285 0.86191 0.76892 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 459. 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 -0.16 -0.98 9.91 71.98 0.71 -0.27 16 2 C -0.15 -0.18 5.82 30.59 0.18 -0.01 16 3 C -0.14 2.47 4.62 30.60 0.14 2.61 16 4 C 0.09 -1.98 1.89 44.99 0.09 -1.90 16 5 H 0.14 -2.47 6.79 -2.39 -0.02 -2.49 16 6 C 0.04 -1.47 5.56 29.85 0.17 -1.30 16 7 C 0.53 -15.33 7.61 71.24 0.54 -14.79 16 8 O -0.15 2.89 15.21 19.06 0.29 3.18 16 9 O -0.13 3.42 18.00 19.07 0.34 3.76 16 10 N -1.01 18.17 4.92 -169.38 -0.83 17.34 16 11 S 2.75 -3.32 5.64 -56.49 -0.32 -3.63 16 12 O -0.94 -5.91 17.28 -128.00 -2.21 -8.12 16 13 O -0.92 2.50 16.62 -128.00 -2.13 0.38 16 14 C -0.71 -13.49 5.77 22.27 0.13 -13.36 16 15 C 0.04 1.00 8.83 22.27 0.20 1.20 16 16 C -0.18 -9.97 8.62 22.27 0.19 -9.78 16 17 C 0.47 35.46 4.82 22.27 0.11 35.57 16 18 F -0.28 -33.69 16.67 44.97 0.75 -32.94 16 19 F -0.60 -65.94 15.31 44.97 0.69 -65.25 16 20 F -0.59 -66.03 15.32 44.97 0.69 -65.34 16 21 F -0.60 -68.04 15.32 44.97 0.69 -67.35 16 22 F -0.57 -62.17 15.30 44.97 0.69 -61.48 16 23 C -0.19 -11.06 8.62 22.27 0.19 -10.87 16 24 C 0.04 1.25 9.52 22.27 0.21 1.46 16 25 H 0.02 0.27 8.14 -2.39 -0.02 0.25 16 26 H 0.06 0.30 8.14 -2.38 -0.02 0.28 16 27 H 0.09 -0.07 8.14 -2.38 -0.02 -0.09 16 28 H 0.04 0.42 8.14 -2.39 -0.02 0.40 16 29 H 0.08 0.05 7.75 -2.38 -0.02 0.04 16 30 H 0.15 -4.28 8.14 -2.39 -0.02 -4.30 16 31 H 0.11 -2.24 6.20 -2.39 -0.01 -2.26 16 32 H 0.25 -10.26 7.68 -2.38 -0.02 -10.28 16 33 H 0.28 -13.96 8.14 -2.39 -0.02 -13.98 16 34 H 0.46 -11.82 8.85 -96.74 -0.86 -12.68 16 35 H 0.24 1.79 7.62 -2.91 -0.02 1.76 16 36 H 0.13 8.11 7.40 -2.91 -0.02 8.09 16 37 H 0.12 8.24 7.40 -2.91 -0.02 8.22 16 38 H 0.21 3.96 7.62 -2.91 -0.02 3.94 16 Total: -1.00 -314.36 353.36 0.37 -313.99 By element: Atomic # 1 Polarization: -21.97 SS G_CDS: -1.13 Total: -23.10 kcal Atomic # 6 Polarization: -14.29 SS G_CDS: 2.85 Total: -11.43 kcal Atomic # 7 Polarization: 18.17 SS G_CDS: -0.83 Total: 17.34 kcal Atomic # 8 Polarization: 2.91 SS G_CDS: -3.71 Total: -0.80 kcal Atomic # 9 Polarization: -295.87 SS G_CDS: 3.50 Total: -292.37 kcal Atomic # 16 Polarization: -3.32 SS G_CDS: -0.32 Total: -3.63 kcal Total: -314.36 0.37 -313.99 kcal The number of atoms in the molecule is 38 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. REAL300008138630.mol2 39 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 504.697 kcal (2) G-P(sol) polarization free energy of solvation -314.363 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 190.335 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.374 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -313.989 kcal (6) G-S(sol) free energy of system = (1) + (5) 190.709 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.66 seconds