Wall clock time and date at job start Wed Jan 15 2020 11:07:17 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 1.52999 * 1 3 3 N 1.46498 * 109.47070 * 2 1 4 4 C 1.34776 * 120.00483 * 275.00285 * 3 2 1 5 5 O 1.21287 * 119.99419 * 359.97438 * 4 3 2 6 6 C 1.50700 * 120.00582 * 180.02562 * 4 3 2 7 Xx 1.80995 * 109.47203 * 179.97438 * 6 4 3 8 7 F 6.49543 * 100.95523 * 316.68424 * 2 1 3 9 8 F 1.60993 * 90.00356 * 44.99842 * 7 6 4 10 9 F 1.61007 * 89.99778 * 224.99754 * 7 6 4 11 10 F 1.61000 * 89.99974 * 134.99734 * 7 6 4 12 11 F 1.61000 * 90.00025 * 314.99734 * 7 6 4 13 12 C 1.52996 * 109.47038 * 120.00236 * 2 1 3 14 13 C 1.53942 * 113.74379 * 78.31967 * 13 2 1 15 14 N 1.47586 * 86.11516 * 137.95289 * 14 13 2 16 15 C 1.34771 * 134.48823 * 155.36202 * 15 14 13 17 16 O 1.21599 * 120.00322 * 359.97438 * 16 15 14 18 17 C 1.47515 * 119.99709 * 179.97438 * 16 15 14 19 18 N 1.31167 * 122.58213 * 0.29431 * 18 16 15 20 19 S 1.56191 * 108.94217 * 179.97438 * 19 18 16 21 20 N 1.69342 * 97.39602 * 359.97438 * 20 19 18 22 21 C 1.30927 * 106.29812 * 359.75496 * 21 20 19 23 22 O 1.35791 * 123.73548 * 179.97438 * 22 21 20 24 23 C 1.47577 * 91.01685 * 335.36002 * 15 14 13 25 24 H 1.08997 * 109.47506 * 179.97438 * 1 2 3 26 25 H 1.09000 * 109.47187 * 299.96746 * 1 2 3 27 26 H 1.09004 * 109.47209 * 59.96698 * 1 2 3 28 27 H 1.08999 * 109.46954 * 240.00012 * 2 1 3 29 28 H 0.97007 * 120.00146 * 94.99775 * 3 2 1 30 29 H 1.09001 * 109.46497 * 299.99458 * 6 4 3 31 30 H 1.08996 * 109.47243 * 59.99227 * 6 4 3 32 31 H 1.09003 * 112.94141 * 306.58314 * 13 2 1 33 32 H 1.08997 * 113.76920 * 252.25174 * 14 13 2 34 33 H 1.08997 * 113.76710 * 23.65015 * 14 13 2 35 34 H 1.09002 * 113.77166 * 270.34216 * 24 15 14 36 35 H 1.08997 * 113.76978 * 138.93834 * 24 15 14 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 1.5300 0.0000 0.0000 3 7 2.0183 1.3812 0.0000 4 6 2.1470 2.0506 -1.1627 5 8 1.8589 1.5092 -2.2091 6 6 2.6499 3.4712 -1.1628 7 9 2.7644 4.6398 -4.3748 8 9 1.2529 3.4671 -3.1418 9 9 4.1697 4.7118 -2.5837 10 9 2.0313 5.4686 -2.3857 11 9 3.3912 2.7102 -3.3398 12 6 2.0400 -0.7213 1.2492 13 6 1.9776 -2.2561 1.1476 14 7 3.3098 -2.2519 1.7827 15 6 4.0082 -3.1394 2.5183 16 8 3.5266 -4.2248 2.7800 17 6 5.3568 -2.7939 3.0060 18 7 5.9224 -1.6365 2.7586 19 16 7.3365 -1.6113 3.4212 20 7 7.2899 -3.1648 4.0937 21 6 6.1258 -3.6699 3.7713 22 8 5.7166 -4.9130 4.1337 23 6 3.5701 -0.8859 1.2886 24 1 -0.3634 -1.0276 -0.0005 25 1 -0.3633 0.5133 0.8903 26 1 -0.3634 0.5144 -0.8897 27 1 1.8933 -0.5138 -0.8900 28 1 2.2490 1.8141 0.8369 29 1 1.9776 4.0945 -0.5732 30 1 3.6491 3.5029 -0.7286 31 1 1.6175 -0.3233 2.1718 32 1 1.1988 -2.7058 1.7634 33 1 1.9803 -2.6290 0.1234 34 1 4.0406 -0.8563 0.3058 35 1 4.0627 -0.2417 2.0169 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 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300030979958.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:07:17 Heat of formation + Delta-G solvation = 261.074302 kcal Electronic energy + Delta-G solvation = -32925.119611 eV Core-core repulsion = 27094.872540 eV Total energy + Delta-G solvation = -5830.247071 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 12.66 seconds Orbital eigenvalues (eV) -44.21372 -44.05432 -43.83930 -43.75462 -43.13653 -41.86468 -41.13691 -40.12573 -38.63148 -36.50226 -34.80625 -33.22822 -32.28182 -30.44548 -29.59177 -27.55143 -26.61986 -24.57847 -22.23719 -21.92406 -21.17660 -20.12839 -19.53675 -18.82850 -17.96567 -17.85191 -17.25701 -16.99638 -16.69363 -16.00576 -15.37687 -15.29969 -15.13473 -14.94312 -14.75483 -14.60214 -14.46739 -14.45717 -14.25912 -14.02024 -13.93483 -13.75729 -13.64842 -13.59224 -13.55995 -13.45676 -13.38812 -13.28939 -13.08596 -13.00892 -12.75035 -12.58725 -12.36494 -12.14338 -11.92587 -11.84432 -11.60099 -11.44963 -11.23836 -11.00507 -10.95858 -10.57259 -10.44726 -9.89540 -9.75110 -8.56476 -4.95958 -4.49214 -2.76448 -0.42223 0.75843 0.93220 1.17475 1.31411 1.54837 1.83195 2.48694 2.79205 3.15686 3.24300 3.30566 3.58975 3.61748 3.94964 4.05064 4.11060 4.37752 4.46900 4.51940 4.59916 4.64114 4.67316 4.72653 4.97822 5.06538 5.15667 5.28538 5.40239 6.00100 6.24669 6.56087 6.70569 7.09006 7.18378 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.014824 B = 0.002512 C = 0.002240 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1888.316976 B =11144.175284 C =12499.221462 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C 0.166 3.834 3 N -0.679 5.679 4 C 0.465 3.535 5 O -0.508 6.508 6 C 0.375 3.625 7 F -0.247 7.247 8 F -0.129 7.129 9 F -0.189 7.189 10 F -0.190 7.190 11 F -0.130 7.130 12 C -0.099 4.099 13 C 0.110 3.890 14 N -0.642 5.642 15 C 0.617 3.383 16 O -0.565 6.565 17 C -0.081 4.081 18 N -0.456 5.456 19 S 0.513 5.487 20 N -0.647 5.647 21 C 0.353 3.647 22 O -0.735 6.735 23 C 0.115 3.885 24 H 0.075 0.925 25 H 0.086 0.914 26 H 0.052 0.948 27 H 0.086 0.914 28 H 0.435 0.565 29 H 0.252 0.748 30 H 0.247 0.753 31 H 0.141 0.859 32 H 0.087 0.913 33 H 0.096 0.904 34 H 0.089 0.911 35 H 0.101 0.899 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.123 23.785 -4.957 27.153 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 -0.221 4.221 2 C 0.062 3.938 3 N -0.335 5.335 4 C 0.249 3.751 5 O -0.384 6.384 6 C 0.332 3.668 7 F -0.247 7.247 8 F -0.128 7.128 9 F -0.188 7.188 10 F -0.189 7.189 11 F -0.129 7.129 12 C -0.119 4.119 13 C -0.012 4.012 14 N -0.378 5.378 15 C 0.403 3.597 16 O -0.442 6.442 17 C -0.269 4.269 18 N -0.306 5.306 19 S 0.552 5.448 20 N -0.520 5.520 21 C 0.136 3.864 22 O -0.648 6.648 23 C -0.007 4.007 24 H 0.094 0.906 25 H 0.105 0.895 26 H 0.071 0.929 27 H 0.104 0.896 28 H 0.275 0.725 29 H 0.269 0.731 30 H 0.263 0.737 31 H 0.159 0.841 32 H 0.105 0.895 33 H 0.114 0.886 34 H 0.107 0.893 35 H 0.119 0.881 Dipole moment (debyes) X Y Z Total from point charges -11.230 23.449 -5.162 26.507 hybrid contribution -0.710 -1.460 -0.512 1.702 sum -11.939 21.989 -5.674 25.657 Atomic orbital electron populations 1.22169 0.92800 1.03856 1.03268 1.20984 0.95384 0.79681 0.97740 1.45606 1.65860 1.14214 1.07777 1.20672 0.80387 0.88175 0.85857 1.91074 1.47773 1.67648 1.31944 1.32634 1.15501 0.92418 0.26269 2.00000 1.91086 1.38244 1.95324 1.99920 1.80834 1.33950 1.98055 1.99918 1.77559 1.63369 1.77945 1.99918 1.98760 1.45325 1.74886 1.99921 1.96109 1.19275 1.97559 1.23396 0.94650 0.93631 1.00195 1.23417 0.83448 0.95659 0.98654 1.49819 1.19564 1.17779 1.50681 1.16667 0.82171 0.82542 0.78349 1.90782 1.69591 1.24079 1.59748 1.22446 1.00841 0.92549 1.11068 1.72008 1.13591 1.22885 1.22079 1.80970 1.10897 1.15507 1.37400 1.77076 1.25188 1.10616 1.39103 1.21209 0.86218 0.92195 0.86728 1.93849 1.80708 1.17280 1.72952 1.23499 0.96412 0.80488 1.00266 0.90627 0.89510 0.92916 0.89627 0.72462 0.73129 0.73657 0.84107 0.89490 0.88614 0.89272 0.88089 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 269. 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 -0.66 9.44 71.98 0.68 0.02 16 2 C 0.17 0.71 2.29 44.99 0.10 0.82 16 3 N -0.68 1.90 4.94 -442.54 -2.19 -0.29 16 4 C 0.47 1.44 7.12 87.66 0.62 2.07 16 5 O -0.51 -8.61 12.13 -3.05 -0.04 -8.64 16 6 C 0.37 -1.31 5.47 71.24 0.39 -0.92 16 7 F -0.25 -8.88 16.66 44.97 0.75 -8.14 16 8 F -0.13 -3.16 13.71 44.97 0.62 -2.54 16 9 F -0.19 -3.91 15.88 44.97 0.71 -3.20 16 10 F -0.19 -3.71 15.87 44.97 0.71 -3.00 16 11 F -0.13 -3.37 13.71 44.97 0.62 -2.76 16 12 C -0.10 -0.78 3.36 -10.14 -0.03 -0.81 16 13 C 0.11 2.04 8.30 86.48 0.72 2.76 16 14 N -0.64 -19.30 3.61 -840.42 -3.03 -22.33 16 15 C 0.62 29.12 8.04 86.69 0.70 29.82 16 16 O -0.56 -32.72 16.45 13.46 0.22 -32.50 16 17 C -0.08 -4.06 6.68 41.98 0.28 -3.78 16 18 N -0.46 -17.66 9.33 -77.90 -0.73 -18.39 16 19 S 0.51 19.46 24.20 -56.49 -1.37 18.10 16 20 N -0.65 -35.90 12.18 -177.21 -2.16 -38.05 16 21 C 0.35 22.02 8.19 85.12 0.70 22.71 16 22 O -0.74 -55.71 17.64 -73.72 -1.30 -57.01 16 23 C 0.11 1.87 7.17 86.48 0.62 2.49 16 24 H 0.07 0.40 8.09 -2.39 -0.02 0.38 16 25 H 0.09 0.01 8.14 -2.39 -0.02 -0.01 16 26 H 0.05 0.41 8.14 -2.38 -0.02 0.39 16 27 H 0.09 0.81 7.48 -2.39 -0.02 0.80 16 28 H 0.43 -5.35 8.60 -92.70 -0.80 -6.15 16 29 H 0.25 -4.20 7.65 -2.39 -0.02 -4.22 16 30 H 0.25 -3.72 7.65 -2.39 -0.02 -3.74 16 31 H 0.14 0.48 8.14 -2.39 -0.02 0.46 16 32 H 0.09 1.66 8.14 -2.39 -0.02 1.64 16 33 H 0.10 1.60 8.03 -2.39 -0.02 1.58 16 34 H 0.09 1.36 8.10 -2.39 -0.02 1.34 16 35 H 0.10 1.52 7.32 -2.39 -0.02 1.51 16 Total: -1.00 -126.20 337.83 -3.41 -129.61 By element: Atomic # 1 Polarization: -5.02 SS G_CDS: -1.00 Total: -6.02 kcal Atomic # 6 Polarization: 50.40 SS G_CDS: 4.77 Total: 55.17 kcal Atomic # 7 Polarization: -70.96 SS G_CDS: -8.10 Total: -79.06 kcal Atomic # 8 Polarization: -97.03 SS G_CDS: -1.12 Total: -98.15 kcal Atomic # 9 Polarization: -23.04 SS G_CDS: 3.41 Total: -19.63 kcal Atomic # 16 Polarization: 19.46 SS G_CDS: -1.37 Total: 18.10 kcal Total: -126.20 -3.41 -129.61 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. REAL300030979958.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 390.679 kcal (2) G-P(sol) polarization free energy of solvation -126.197 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 264.482 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.408 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.605 kcal (6) G-S(sol) free energy of system = (1) + (5) 261.074 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.66 seconds