Wall clock time and date at job start Mon Jan 13 2020 20:49:21 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= 0 * 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 N 1.46506 * 1 3 3 C 1.46496 * 119.99759 * 2 1 4 4 C 1.50695 * 109.47390 * 89.99689 * 3 2 1 5 5 C 1.38213 * 120.00149 * 270.26933 * 4 3 2 6 6 C 1.38257 * 119.99889 * 179.97438 * 5 4 3 7 7 C 1.38207 * 120.00295 * 359.97438 * 6 5 4 8 8 C 1.38256 * 120.00214 * 359.96893 * 7 6 5 9 Xx 1.80998 * 120.00478 * 179.97438 * 8 7 6 10 9 F 7.25612 * 136.05760 * 81.64243 * 2 1 3 11 10 F 1.61000 * 90.00072 * 315.00820 * 9 8 7 12 11 F 1.60997 * 90.00092 * 135.00527 * 9 8 7 13 12 F 1.61001 * 89.99597 * 45.00523 * 9 8 7 14 13 F 1.61001 * 90.00403 * 225.00523 * 9 8 7 15 14 C 1.38214 * 119.99664 * 359.82467 * 8 7 6 16 15 C 1.34771 * 120.00084 * 179.97438 * 2 1 3 17 16 O 1.21283 * 120.00062 * 180.02562 * 16 2 1 18 17 C 1.50700 * 120.00216 * 0.02562 * 16 2 1 19 18 C 1.52999 * 109.47172 * 179.97438 * 18 16 2 20 19 H 1.09001 * 109.47052 * 55.00065 * 19 18 16 21 20 N 1.46890 * 109.47138 * 295.00077 * 19 18 16 22 21 H 1.00903 * 109.47743 * 299.99590 * 21 19 18 23 22 H 1.00897 * 109.47762 * 60.00296 * 21 19 18 24 23 H 1.00902 * 109.47183 * 180.02562 * 21 19 18 25 24 C 1.50698 * 109.47053 * 175.00098 * 19 18 16 26 25 O 1.21919 * 120.00136 * 110.00017 * 25 19 18 27 26 O 1.21927 * 120.00140 * 290.00315 * 25 19 18 28 27 H 1.09001 * 109.47060 * 90.00688 * 1 2 3 29 28 H 1.09004 * 109.47073 * 210.00177 * 1 2 3 30 29 H 1.09000 * 109.47212 * 330.00260 * 1 2 3 31 30 H 1.09001 * 109.47057 * 210.00204 * 3 2 1 32 31 H 1.08999 * 109.47333 * 329.99764 * 3 2 1 33 32 H 1.08000 * 119.99799 * 359.97438 * 5 4 3 34 33 H 1.08005 * 120.00005 * 179.97438 * 6 5 4 35 34 H 1.08005 * 120.00576 * 179.97438 * 7 6 5 36 35 H 1.08005 * 120.00179 * 179.97438 * 15 8 7 37 36 H 1.09000 * 109.47357 * 300.00116 * 18 16 2 38 37 H 1.08998 * 109.46869 * 60.00030 * 18 16 2 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 7 1.4651 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4207 5 6 1.5245 2.4972 2.0741 6 6 1.7547 2.8960 3.3778 7 6 2.9085 2.5008 4.0278 8 6 3.8324 1.7062 3.3747 9 9 6.6897 0.7319 4.9818 10 9 5.5469 2.6886 4.7760 11 9 5.1409 -0.3101 3.6756 12 9 4.4817 0.8253 5.5358 13 9 6.2061 1.5532 2.9157 14 6 3.6003 1.3041 2.0729 15 6 2.1389 -1.1671 0.0005 16 8 3.3518 -1.1671 0.0010 17 6 1.3855 -2.4723 0.0005 18 6 2.3798 -3.6352 0.0005 19 1 3.0639 -3.5283 0.8424 20 7 3.1428 -3.6269 -1.2546 21 1 2.5096 -3.7260 -2.0340 22 1 3.6446 -2.7555 -1.3376 23 1 3.7983 -4.3941 -1.2548 24 6 1.6304 -4.9368 0.1243 25 8 1.5740 -5.7003 -0.8245 26 8 1.0805 -5.2263 1.1733 27 1 -0.3633 -0.0001 -1.0277 28 1 -0.3633 -0.8900 0.5139 29 1 -0.3634 0.8900 0.5138 30 1 3.1499 1.1384 -0.5139 31 1 1.6084 2.0284 -0.5139 32 1 0.6226 2.8057 1.5663 33 1 1.0328 3.5163 3.8882 34 1 3.0886 2.8126 5.0461 35 1 4.3222 0.6837 1.5625 36 1 0.7585 -2.5299 0.8903 37 1 0.7592 -2.5302 -0.8897 RHF calculation, no. of doubly occupied orbitals= 63 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). 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008419237.mol2 38 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 20:49:21 Heat of formation + Delta-G solvation = 281.611465 kcal Electronic energy + Delta-G solvation = -31862.748446 eV Core-core repulsion = 26345.199529 eV Total energy + Delta-G solvation = -5517.548917 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 330.114 amu Computer time = 19.03 seconds Orbital eigenvalues (eV) -44.42397 -44.31415 -44.19807 -44.13787 -43.62434 -42.11428 -41.21438 -40.18456 -38.07643 -36.86460 -35.35877 -33.83507 -32.46944 -31.99246 -28.67215 -27.51748 -25.78960 -23.94357 -22.91301 -21.07069 -20.49607 -19.22464 -18.88864 -18.30704 -17.98615 -17.76850 -17.12471 -16.99482 -16.83504 -16.08190 -15.79657 -15.75510 -15.31804 -15.19591 -15.18237 -15.05051 -14.83062 -14.80003 -14.55327 -14.40574 -14.21049 -14.18954 -13.99252 -13.92638 -13.82581 -13.73898 -13.65537 -13.61944 -13.38600 -13.31723 -12.96927 -12.82558 -12.66032 -12.31336 -11.94350 -11.51845 -11.36777 -10.78330 -10.74578 -10.65099 -10.58140 -10.08018 -9.94867 -5.31054 -4.86332 -3.08724 -0.71161 -0.52136 1.21065 1.49748 1.60862 2.05338 2.53739 2.67228 2.94826 2.96464 3.34201 3.36559 3.44576 3.50044 3.54266 3.64194 3.77483 3.87410 4.20367 4.23348 4.27882 4.37897 4.39067 4.53857 4.55226 4.63966 4.67783 4.75378 4.83358 4.86816 5.09545 5.14531 5.27735 6.04624 6.76845 7.70655 7.84669 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.053 3.947 2 N -0.597 5.597 3 C 0.150 3.850 4 C -0.053 4.053 5 C -0.062 4.062 6 C -0.039 4.039 7 C -0.120 4.120 8 C 0.317 3.683 9 F -0.217 7.217 10 F -0.159 7.159 11 F -0.165 7.165 12 F -0.167 7.167 13 F -0.164 7.164 14 C -0.110 4.110 15 C 0.515 3.485 16 O -0.567 6.567 17 C -0.144 4.144 18 C 0.007 3.993 19 H 0.135 0.865 20 N -0.593 5.593 21 H 0.440 0.560 22 H 0.439 0.561 23 H 0.442 0.558 24 C 0.475 3.525 25 O -0.704 6.704 26 O -0.710 6.710 27 H 0.088 0.912 28 H 0.074 0.926 29 H 0.108 0.892 30 H 0.103 0.897 31 H 0.161 0.839 32 H 0.222 0.778 33 H 0.223 0.777 34 H 0.180 0.820 35 H 0.168 0.832 36 H 0.124 0.876 37 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.156 16.719 -14.209 24.178 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 -0.088 4.088 2 N -0.327 5.327 3 C 0.029 3.971 4 C -0.054 4.054 5 C -0.079 4.079 6 C -0.056 4.056 7 C -0.137 4.137 8 C 0.313 3.687 9 F -0.217 7.217 10 F -0.158 7.158 11 F -0.164 7.164 12 F -0.166 7.166 13 F -0.162 7.162 14 C -0.128 4.128 15 C 0.304 3.696 16 O -0.447 6.447 17 C -0.184 4.184 18 C -0.102 4.102 19 H 0.153 0.847 20 N 0.002 4.998 21 H 0.270 0.730 22 H 0.273 0.727 23 H 0.271 0.729 24 C 0.311 3.689 25 O -0.621 6.621 26 O -0.625 6.625 27 H 0.106 0.894 28 H 0.092 0.908 29 H 0.127 0.873 30 H 0.122 0.878 31 H 0.179 0.821 32 H 0.238 0.762 33 H 0.240 0.760 34 H 0.198 0.802 35 H 0.185 0.815 36 H 0.142 0.858 37 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges -9.964 16.390 -13.963 23.725 hybrid contribution 2.102 -0.822 1.198 2.555 sum -7.862 15.568 -12.766 21.613 Atomic orbital electron populations 1.22401 0.75925 1.05722 1.04739 1.47905 1.08869 1.04516 1.71369 1.20865 1.01110 0.86432 0.88714 1.20871 0.88570 0.97580 0.98424 1.22429 0.99870 0.91840 0.93758 1.22175 0.90933 0.97925 0.94538 1.22437 0.89790 0.95924 1.05570 1.27961 0.53856 1.02671 0.84250 2.00000 1.85640 1.45762 1.90261 1.99920 1.97306 1.23790 1.94772 1.99922 1.72841 1.43749 1.99907 1.99922 1.58878 1.73029 1.84735 1.99919 1.90896 1.58968 1.66453 1.22068 0.99977 1.01591 0.89179 1.20697 0.87524 0.86150 0.75218 1.90691 1.14487 1.87580 1.51972 1.21969 0.98679 0.88247 1.09502 1.23522 0.97835 1.00515 0.88371 0.84690 1.41936 1.19900 1.22139 1.15858 0.73007 0.72715 0.72850 1.18724 0.79960 0.85194 0.85029 1.90826 1.70818 1.55573 1.44920 1.90863 1.55623 1.79364 1.36630 0.89379 0.90756 0.87344 0.87847 0.82129 0.76191 0.76039 0.80244 0.81468 0.85789 0.83820 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 398. 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 0.05 -1.34 10.24 127.77 1.31 -0.03 16 2 N -0.60 12.66 2.86 -851.13 -2.43 10.23 16 3 C 0.15 -3.47 5.53 85.63 0.47 -2.99 16 4 C -0.05 0.99 5.46 -19.87 -0.11 0.88 16 5 C -0.06 1.55 9.70 22.27 0.22 1.77 16 6 C -0.04 0.85 10.05 22.27 0.22 1.07 16 7 C -0.12 1.19 8.62 22.27 0.19 1.38 16 8 C 0.32 -0.37 4.82 22.27 0.11 -0.26 16 9 F -0.22 -6.02 16.66 44.97 0.75 -5.27 16 10 F -0.16 -2.53 15.31 44.97 0.69 -1.84 16 11 F -0.17 -2.97 15.31 44.97 0.69 -2.28 16 12 F -0.17 -2.86 15.32 44.97 0.69 -2.17 16 13 F -0.16 -2.70 15.31 44.97 0.69 -2.01 16 14 C -0.11 0.83 8.28 22.27 0.18 1.01 16 15 C 0.52 -8.09 7.44 87.66 0.65 -7.44 16 16 O -0.57 6.52 13.23 -3.04 -0.04 6.48 16 17 C -0.14 1.89 3.87 29.85 0.12 2.00 16 18 C 0.01 -0.05 2.73 44.17 0.12 0.07 16 19 H 0.14 -0.70 7.95 -2.39 -0.02 -0.72 16 20 N -0.59 13.21 3.85 -171.82 -0.66 12.55 16 21 H 0.44 -11.42 8.55 -89.69 -0.77 -12.18 16 22 H 0.44 -11.94 6.65 -89.70 -0.60 -12.53 16 23 H 0.44 -10.49 8.88 -89.69 -0.80 -11.28 16 24 C 0.48 6.95 7.30 71.24 0.52 7.47 16 25 O -0.70 -14.17 17.04 19.06 0.32 -13.85 16 26 O -0.71 -20.61 18.00 19.03 0.34 -20.27 16 27 H 0.09 -2.40 8.14 -2.39 -0.02 -2.42 16 28 H 0.07 -1.63 6.44 -2.38 -0.02 -1.65 16 29 H 0.11 -3.27 8.06 -2.39 -0.02 -3.29 16 30 H 0.10 -2.09 7.37 -2.39 -0.02 -2.11 16 31 H 0.16 -5.03 8.02 -2.39 -0.02 -5.05 16 32 H 0.22 -7.75 8.05 -2.91 -0.02 -7.77 16 33 H 0.22 -6.55 8.06 -2.91 -0.02 -6.57 16 34 H 0.18 -1.59 7.40 -2.91 -0.02 -1.61 16 35 H 0.17 -0.55 6.93 -2.91 -0.02 -0.57 16 36 H 0.12 -1.06 7.40 -2.39 -0.02 -1.08 16 37 H 0.14 -2.73 8.11 -2.39 -0.02 -2.75 16 Total: 0.00 -87.73 332.92 2.65 -85.08 By element: Atomic # 1 Polarization: -69.20 SS G_CDS: -2.40 Total: -71.59 kcal Atomic # 6 Polarization: 0.92 SS G_CDS: 4.00 Total: 4.93 kcal Atomic # 7 Polarization: 25.87 SS G_CDS: -3.09 Total: 22.78 kcal Atomic # 8 Polarization: -28.26 SS G_CDS: 0.63 Total: -27.64 kcal Atomic # 9 Polarization: -17.07 SS G_CDS: 3.50 Total: -13.56 kcal Total: -87.73 2.65 -85.08 kcal The number of atoms in the molecule is 37 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. REAL300008419237.mol2 38 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 366.695 kcal (2) G-P(sol) polarization free energy of solvation -87.731 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 278.964 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.647 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -85.083 kcal (6) G-S(sol) free energy of system = (1) + (5) 281.611 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 19.03 seconds