Wall clock time and date at job start Wed Jan 15 2020 14:54:12 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 1.21282 * 1 3 3 C 1.50705 * 120.00054 * 2 1 4 Xx 1.80997 * 109.46818 * 359.97438 * 3 2 1 5 4 F 4.17168 * 69.38415 * 359.97438 * 2 1 3 6 5 F 1.60999 * 90.00233 * 45.00445 * 4 3 2 7 6 F 1.61005 * 90.00009 * 225.00065 * 4 3 2 8 7 F 1.61000 * 89.99663 * 135.00279 * 4 3 2 9 8 F 1.61000 * 90.00337 * 315.00279 * 4 3 2 10 9 N 1.34775 * 120.00066 * 179.72079 * 2 1 3 11 10 C 1.46506 * 119.99908 * 354.99745 * 10 2 1 12 11 C 1.53007 * 115.54951 * 89.73212 * 11 10 2 13 12 N 1.46503 * 109.46965 * 35.21567 * 12 11 10 14 13 C 1.34776 * 119.99830 * 175.10862 * 13 12 11 15 14 O 1.21593 * 120.00018 * 0.02562 * 14 13 12 16 15 C 1.47507 * 119.99725 * 179.97438 * 14 13 12 17 16 N 1.31178 * 122.58298 * 0.29116 * 16 14 13 18 17 S 1.56193 * 108.93522 * 179.97438 * 17 16 14 19 18 N 1.69340 * 97.40259 * 0.02562 * 18 17 16 20 19 C 1.30925 * 106.29480 * 359.74832 * 19 18 17 21 20 O 1.35794 * 123.73484 * 179.97438 * 20 19 18 22 21 C 1.52994 * 117.49697 * 235.44118 * 11 10 2 23 22 C 1.52994 * 60.00037 * 107.49165 * 22 11 10 24 23 H 1.08998 * 109.47058 * 119.99979 * 3 2 1 25 24 H 1.09005 * 109.46742 * 239.99977 * 3 2 1 26 25 H 0.97005 * 120.00194 * 174.99344 * 10 2 1 27 26 H 1.08997 * 109.46776 * 155.21035 * 12 11 10 28 27 H 1.08993 * 109.46996 * 275.22040 * 12 11 10 29 28 H 0.97006 * 120.00258 * 355.11050 * 13 12 11 30 29 H 1.09010 * 117.49670 * 214.97722 * 22 11 10 31 30 H 1.09000 * 117.50485 * 359.97438 * 22 11 10 32 31 H 1.09000 * 117.49908 * 252.51122 * 23 22 11 33 32 H 1.09003 * 117.50056 * 107.48907 * 23 22 11 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 1.2128 0.0000 0.0000 3 6 1.9664 1.3051 0.0000 4 9 -0.2560 3.9045 -0.0017 5 9 -0.0756 1.9413 1.1376 6 9 1.6559 3.4204 -1.1391 7 9 1.6551 3.4209 1.1378 8 9 -0.0748 1.9408 -1.1393 9 7 1.8867 -1.1672 0.0057 10 6 1.1584 -2.4330 0.1225 11 6 0.7205 -3.0668 -1.1995 12 7 1.7363 -2.8112 -2.2237 13 6 1.6120 -3.3607 -3.4480 14 8 0.6564 -4.0682 -3.7027 15 6 2.6345 -3.1029 -4.4794 16 7 3.6872 -2.3521 -4.2584 17 16 4.5520 -2.2965 -5.5578 18 7 3.5667 -3.2838 -6.5180 19 6 2.5592 -3.6427 -5.7630 20 8 1.5480 -4.4445 -6.1857 21 6 1.5570 -3.3749 1.2603 22 6 0.2350 -2.6079 1.3298 23 1 2.5930 1.3629 0.8900 24 1 2.5930 1.3628 -0.8900 25 1 2.8540 -1.1691 -0.0676 26 1 0.6023 -4.1420 -1.0653 27 1 -0.2290 -2.6332 -1.5134 28 1 2.4985 -2.2465 -2.0206 29 1 1.5075 -4.4466 1.0671 30 1 2.3614 -3.0532 1.9217 31 1 0.1694 -1.7812 2.0372 32 1 -0.6842 -3.1749 1.1825 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). 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=WATER REAL300032639544.mol2 33 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 14:54:12 Heat of formation + Delta-G solvation = 280.413443 kcal Electronic energy + Delta-G solvation = -31444.280449 eV Core-core repulsion = 25770.409605 eV Total energy + Delta-G solvation = -5673.870844 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 29.99 seconds Orbital eigenvalues (eV) -43.92634 -41.49496 -41.07210 -40.77006 -40.29761 -40.27062 -39.40562 -39.10514 -38.49288 -38.32342 -36.01433 -35.35798 -34.24218 -30.48160 -29.67669 -28.13373 -24.51682 -23.66326 -22.60475 -22.41361 -22.06504 -20.94557 -20.10907 -18.77614 -18.61090 -18.12233 -17.86938 -17.03929 -16.81657 -16.45163 -15.90500 -15.71399 -15.24983 -15.00354 -14.89475 -14.37208 -14.07448 -13.79339 -13.60498 -13.55774 -13.50982 -12.78640 -12.42507 -12.29593 -11.93993 -11.58839 -11.54894 -11.43945 -11.21238 -10.97300 -10.86973 -10.58784 -10.47404 -10.38412 -10.05400 -9.96710 -9.83008 -9.45987 -9.36179 -9.09160 -8.83469 -8.25851 -8.13331 -5.38638 -2.45105 -2.28847 -1.66753 -1.43917 -0.67747 -0.56661 0.24120 0.81706 0.94996 1.53958 1.72487 1.97491 2.44377 2.65805 3.12157 3.29074 3.32551 3.56136 3.77951 3.88096 4.01325 4.12159 4.31077 4.41773 4.58766 4.66527 4.79205 5.05809 5.23022 5.38838 5.59031 6.20665 6.44748 7.31457 Molecular weight = 349.05amu Principal moments of inertia in cm(-1) A = 0.011741 B = 0.003661 C = 0.003120 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2384.175473 B = 7645.455870 C = 8971.623922 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.476 6.476 2 C 0.481 3.519 3 C 0.391 3.609 4 F -0.331 7.331 5 F -0.482 7.482 6 F -0.667 7.667 7 F -0.714 7.714 8 F -0.477 7.477 9 N -0.682 5.682 10 C 0.060 3.940 11 C 0.152 3.848 12 N -0.651 5.651 13 C 0.547 3.453 14 O -0.490 6.490 15 C 0.297 3.703 16 N -0.627 5.627 17 S 1.476 4.524 18 N -0.497 5.497 19 C 0.368 3.632 20 O -0.159 6.159 21 C -0.098 4.098 22 C -0.190 4.190 23 H 0.125 0.875 24 H 0.143 0.857 25 H 0.427 0.573 26 H 0.143 0.857 27 H 0.057 0.943 28 H 0.427 0.573 29 H 0.157 0.843 30 H 0.117 0.883 31 H 0.056 0.944 32 H 0.117 0.883 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 31.594 -50.521 -30.719 67.039 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 -0.344 6.344 2 C 0.265 3.735 3 C 0.340 3.660 4 F -0.331 7.331 5 F -0.480 7.480 6 F -0.663 7.663 7 F -0.711 7.711 8 F -0.475 7.475 9 N -0.344 5.344 10 C -0.027 4.027 11 C 0.028 3.972 12 N -0.304 5.304 13 C 0.324 3.676 14 O -0.362 6.362 15 C 0.111 3.889 16 N -0.464 5.464 17 S 1.485 4.515 18 N -0.379 5.379 19 C 0.142 3.858 20 O -0.041 6.041 21 C -0.135 4.135 22 C -0.229 4.229 23 H 0.142 0.858 24 H 0.161 0.839 25 H 0.267 0.733 26 H 0.160 0.840 27 H 0.076 0.924 28 H 0.267 0.733 29 H 0.175 0.825 30 H 0.135 0.865 31 H 0.074 0.926 32 H 0.135 0.865 Dipole moment (debyes) X Y Z Total from point charges 30.827 -50.645 -31.413 67.097 hybrid contribution -1.897 1.450 0.862 2.538 sum 28.930 -49.196 -30.551 64.734 Atomic orbital electron populations 1.90852 1.15805 1.85226 1.42521 1.20575 0.89279 0.85493 0.78158 1.27067 0.72394 0.61578 1.04962 1.99928 1.96861 1.38423 1.97913 1.99871 1.91820 1.61283 1.94981 1.99888 1.95031 1.83798 1.87595 1.99921 1.99779 1.86553 1.84836 1.99872 1.90237 1.64159 1.93231 1.44714 1.10639 1.00869 1.78186 1.20974 1.04522 0.85805 0.91367 1.21478 0.89775 1.02650 0.83277 1.45850 1.27157 1.47090 1.10347 1.17018 0.84835 0.83535 0.82257 1.91138 1.29651 1.37086 1.78366 1.25232 0.88732 0.79170 0.95779 1.72914 1.11593 1.21786 1.40115 1.83335 1.02242 0.92205 0.73682 1.77607 1.10205 1.18389 1.31664 1.21631 0.89348 0.88226 0.86564 1.94210 1.22797 1.09043 1.78052 1.23733 0.96260 0.98550 0.94937 1.23220 0.97677 1.03294 0.98692 0.85756 0.83907 0.73261 0.83955 0.92438 0.73317 0.82507 0.86461 0.92565 0.86472 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 777. 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 -0.48 -32.85 11.85 -3.04 -0.04 -32.89 16 2 C 0.48 25.58 6.99 87.66 0.61 26.20 16 3 C 0.39 26.09 5.47 71.24 0.39 26.48 16 4 F -0.33 -40.02 16.66 44.97 0.75 -39.27 16 5 F -0.48 -51.28 13.71 44.97 0.62 -50.66 16 6 F -0.67 -72.38 15.87 44.97 0.71 -71.67 16 7 F -0.71 -80.77 15.88 44.97 0.71 -80.06 16 8 F -0.48 -48.82 13.71 44.97 0.62 -48.21 16 9 N -0.68 -18.10 4.39 -422.91 -1.86 -19.96 16 10 C 0.06 1.17 2.18 3.60 0.01 1.17 16 11 C 0.15 2.05 5.90 86.38 0.51 2.56 16 12 N -0.65 -3.64 5.46 -466.29 -2.55 -6.18 16 13 C 0.55 1.13 7.81 86.69 0.68 1.81 16 14 O -0.49 -4.92 15.72 13.48 0.21 -4.71 16 15 C 0.30 -3.09 6.69 41.98 0.28 -2.80 16 16 N -0.63 11.25 10.83 -77.90 -0.84 10.41 16 17 S 1.48 -43.96 24.20 -56.49 -1.37 -45.32 16 18 N -0.50 9.74 12.18 -177.23 -2.16 7.58 16 19 C 0.37 -4.16 8.19 85.12 0.70 -3.46 16 20 O -0.16 0.14 17.64 -73.75 -1.30 -1.16 16 21 C -0.10 -0.98 10.10 30.59 0.31 -0.67 16 22 C -0.19 -4.86 9.22 30.59 0.28 -4.58 16 23 H 0.12 7.48 7.65 -2.39 -0.02 7.46 16 24 H 0.14 7.77 7.65 -2.38 -0.02 7.75 16 25 H 0.43 5.59 8.66 -92.70 -0.80 4.79 16 26 H 0.14 0.73 7.90 -2.39 -0.02 0.71 16 27 H 0.06 1.35 8.14 -2.39 -0.02 1.34 16 28 H 0.43 0.65 6.97 -92.70 -0.65 0.01 16 29 H 0.16 0.10 8.06 -2.38 -0.02 0.08 16 30 H 0.12 1.03 8.14 -2.39 -0.02 1.01 16 31 H 0.06 2.13 8.14 -2.39 -0.02 2.11 16 32 H 0.12 2.62 8.14 -2.39 -0.02 2.60 16 Total: -1.00 -303.20 320.10 -4.32 -307.52 By element: Atomic # 1 Polarization: 29.47 SS G_CDS: -1.60 Total: 27.87 kcal Atomic # 6 Polarization: 42.94 SS G_CDS: 3.77 Total: 46.70 kcal Atomic # 7 Polarization: -0.74 SS G_CDS: -7.40 Total: -8.14 kcal Atomic # 8 Polarization: -37.63 SS G_CDS: -1.12 Total: -38.76 kcal Atomic # 9 Polarization: -293.27 SS G_CDS: 3.41 Total: -289.86 kcal Atomic # 16 Polarization: -43.96 SS G_CDS: -1.37 Total: -45.32 kcal Total: -303.20 -4.32 -307.52 kcal The number of atoms in the molecule is 32 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. REAL300032639544.mol2 33 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 587.931 kcal (2) G-P(sol) polarization free energy of solvation -303.197 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 284.734 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.321 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -307.518 kcal (6) G-S(sol) free energy of system = (1) + (5) 280.413 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 29.99 seconds