Wall clock time and date at job start Thu Jan 16 2020 19:35:26 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 1.21277 * 1 3 3 C 1.50707 * 119.99901 * 2 1 4 Xx 1.80998 * 109.46824 * 359.97438 * 3 2 1 5 4 F 4.17174 * 69.38036 * 359.97438 * 2 1 3 6 5 F 1.60992 * 90.00176 * 134.99924 * 4 3 2 7 6 F 1.61004 * 90.00081 * 314.99850 * 4 3 2 8 7 F 1.61001 * 90.00171 * 225.00154 * 4 3 2 9 8 F 1.60994 * 90.00342 * 44.99911 * 4 3 2 10 9 N 1.34775 * 120.00584 * 179.72406 * 2 1 3 11 10 C 1.47428 * 125.65198 * 175.26067 * 10 2 1 12 11 C 1.54907 * 104.82849 * 204.09059 * 11 10 2 13 12 C 1.55156 * 101.58536 * 322.98386 * 12 11 10 14 13 C 1.47026 * 125.64784 * 354.94530 * 10 2 1 15 14 H 1.09006 * 109.60266 * 59.58888 * 14 10 2 16 15 C 1.53001 * 110.28801 * 298.50140 * 14 10 2 17 16 N 1.46505 * 109.46807 * 176.95772 * 16 14 10 18 17 C 1.34780 * 119.99955 * 184.88692 * 17 16 14 19 18 O 1.21598 * 119.99857 * 359.97438 * 18 17 16 20 19 C 1.47507 * 119.99958 * 180.02562 * 18 17 16 21 20 N 1.31172 * 122.58227 * 0.28058 * 20 18 17 22 21 S 1.56191 * 108.93887 * 179.97438 * 21 20 18 23 22 N 1.69339 * 97.39851 * 0.02562 * 22 21 20 24 23 C 1.30928 * 106.29806 * 359.74486 * 23 22 21 25 24 O 1.35790 * 123.73321 * 180.02562 * 24 23 22 26 25 H 1.08994 * 109.47214 * 119.99382 * 3 2 1 27 26 H 1.09004 * 109.47137 * 239.99973 * 3 2 1 28 27 H 1.08996 * 110.36007 * 322.92554 * 11 10 2 29 28 H 1.08990 * 110.36628 * 85.24854 * 11 10 2 30 29 H 1.08995 * 111.01021 * 81.06508 * 12 11 10 31 30 H 1.09003 * 111.00232 * 204.91535 * 12 11 10 32 31 H 1.08996 * 110.72094 * 153.86221 * 13 12 11 33 32 H 1.08997 * 110.72151 * 277.14432 * 13 12 11 34 33 H 1.09003 * 109.47286 * 296.94931 * 16 14 10 35 34 H 1.08994 * 109.47784 * 56.95668 * 16 14 10 36 35 H 0.97001 * 120.00147 * 4.87307 * 17 16 14 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 1.9663 1.3052 0.0000 4 9 -0.2564 3.9045 -0.0017 5 9 1.6547 3.4209 1.1378 6 9 -0.0748 1.9407 -1.1394 7 9 1.6557 3.4204 -1.1391 8 9 -0.0757 1.9413 1.1374 9 7 1.8868 -1.1671 0.0056 10 6 3.3503 -1.3147 -0.0926 11 6 3.5680 -2.7413 -0.6557 12 6 2.4343 -3.5312 0.0500 13 6 1.2847 -2.5038 0.1173 14 1 0.5948 -2.6645 -0.7112 15 6 0.5411 -2.6412 1.4474 16 7 -0.1119 -3.9513 1.5087 17 6 -0.9101 -4.2584 2.5504 18 8 -1.0878 -3.4482 3.4396 19 6 -1.5670 -5.5776 2.6124 20 7 -1.4057 -6.4913 1.6851 21 16 -2.2399 -7.7550 2.0682 22 7 -2.8829 -7.1607 3.5176 23 6 -2.4033 -5.9513 3.6638 24 8 -2.6944 -5.1470 4.7184 25 1 2.5928 1.3630 0.8900 26 1 2.5930 1.3629 -0.8900 27 1 3.7615 -0.5707 -0.7749 28 1 3.8079 -1.2216 0.8921 29 1 3.4406 -2.7579 -1.7381 30 1 4.5475 -3.1275 -0.3733 31 1 2.1441 -4.3999 -0.5408 32 1 2.7390 -3.8298 1.0530 33 1 1.2494 -2.5495 2.2709 34 1 -0.2111 -1.8564 1.5261 35 1 0.0301 -4.5976 0.7994 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033281317.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 19:35:26 Heat of formation + Delta-G solvation = 229.518772 kcal Electronic energy + Delta-G solvation = -33371.105561 eV Core-core repulsion = 27539.490140 eV Total energy + Delta-G solvation = -5831.615421 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 30.04 seconds Orbital eigenvalues (eV) -44.28673 -44.12358 -43.93616 -43.84906 -43.24141 -41.88755 -41.24010 -39.56983 -38.86328 -36.07187 -34.75008 -33.52562 -32.35992 -31.48867 -30.10640 -27.79430 -26.10933 -24.08817 -22.63958 -21.92129 -21.13294 -20.37746 -19.57761 -18.94192 -18.47965 -17.97735 -17.19712 -16.79948 -16.72152 -16.15374 -15.74038 -15.44491 -15.10509 -15.00318 -14.83885 -14.81700 -14.60232 -14.55981 -14.28416 -14.14785 -14.10186 -13.96702 -13.82504 -13.79911 -13.63029 -13.61000 -13.49228 -13.38247 -13.25323 -13.10767 -12.62351 -12.43200 -12.26918 -12.17221 -12.03627 -11.68803 -11.67551 -11.53949 -11.40070 -11.10503 -11.06697 -10.62000 -10.26811 -10.14690 -9.92195 -8.60533 -5.04754 -4.57688 -2.90601 -0.47511 0.69273 0.75792 0.93470 1.28897 1.51184 2.03868 2.44340 2.52570 2.93595 3.06094 3.42247 3.43603 3.64444 3.83266 4.01501 4.06788 4.18886 4.30266 4.52539 4.58400 4.60021 4.69705 4.78849 4.91643 5.11360 5.20932 5.27347 5.37344 5.84136 6.13852 6.34348 6.49632 7.06233 7.16618 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.014691 B = 0.002666 C = 0.002402 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1905.502831 B =10501.748208 C =11653.250797 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.511 6.511 2 C 0.468 3.532 3 C 0.384 3.616 4 F -0.240 7.240 5 F -0.187 7.187 6 F -0.133 7.133 7 F -0.182 7.182 8 F -0.140 7.140 9 N -0.587 5.587 10 C 0.062 3.938 11 C -0.118 4.118 12 C -0.131 4.131 13 C 0.138 3.862 14 H 0.086 0.914 15 C 0.110 3.890 16 N -0.696 5.696 17 C 0.602 3.398 18 O -0.557 6.557 19 C -0.086 4.086 20 N -0.467 5.467 21 S 0.525 5.475 22 N -0.644 5.644 23 C 0.354 3.646 24 O -0.733 6.733 25 H 0.247 0.753 26 H 0.257 0.743 27 H 0.139 0.861 28 H 0.113 0.887 29 H 0.093 0.907 30 H 0.117 0.883 31 H 0.102 0.898 32 H 0.084 0.916 33 H 0.074 0.926 34 H 0.039 0.961 35 H 0.418 0.582 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.392 4.916 -19.778 34.950 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 -0.387 6.387 2 C 0.254 3.746 3 C 0.341 3.659 4 F -0.240 7.240 5 F -0.186 7.186 6 F -0.132 7.132 7 F -0.181 7.181 8 F -0.138 7.138 9 N -0.322 5.322 10 C -0.057 4.057 11 C -0.155 4.155 12 C -0.169 4.169 13 C 0.035 3.965 14 H 0.104 0.896 15 C -0.015 4.015 16 N -0.351 5.351 17 C 0.384 3.616 18 O -0.433 6.433 19 C -0.274 4.274 20 N -0.317 5.317 21 S 0.564 5.436 22 N -0.518 5.518 23 C 0.138 3.862 24 O -0.646 6.646 25 H 0.263 0.737 26 H 0.273 0.727 27 H 0.156 0.844 28 H 0.131 0.869 29 H 0.112 0.888 30 H 0.136 0.864 31 H 0.120 0.880 32 H 0.103 0.897 33 H 0.093 0.907 34 H 0.058 0.942 35 H 0.256 0.744 Dipole moment (debyes) X Y Z Total from point charges 27.234 4.132 -19.578 33.795 hybrid contribution -1.286 1.742 0.977 2.375 sum 25.948 5.873 -18.601 32.462 Atomic orbital electron populations 1.91109 1.15147 1.85141 1.47309 1.20518 0.88995 0.85412 0.79712 1.32598 0.60687 0.54809 1.17773 1.99999 1.63732 1.60294 1.99994 1.99916 1.40003 1.83256 1.95434 1.99922 1.76169 1.39586 1.97480 1.99916 1.39707 1.83006 1.95451 1.99923 1.76889 1.39661 1.97342 1.48519 1.10803 1.02304 1.70582 1.23466 0.75227 1.01584 1.05432 1.22810 0.99369 0.92039 1.01316 1.22877 0.93533 0.96831 1.03627 1.21863 0.97387 0.82239 0.95036 0.89553 1.21704 0.96472 0.84057 0.99248 1.45305 1.48062 1.17854 1.23881 1.16985 0.78469 0.84036 0.82153 1.90799 1.62757 1.49768 1.39961 1.22439 1.10143 0.98264 0.96558 1.71892 1.23452 1.07391 1.28967 1.80927 1.30680 1.18621 1.13344 1.77074 1.37885 1.16897 1.19904 1.21169 0.86546 0.87532 0.90968 1.93854 1.76628 1.57940 1.36131 0.73672 0.72714 0.84355 0.86854 0.88827 0.86449 0.87982 0.89748 0.90748 0.94221 0.74421 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 531. 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 -0.51 -14.37 11.67 -3.02 -0.04 -14.41 16 2 C 0.47 5.68 6.92 87.66 0.61 6.29 16 3 C 0.38 0.97 4.56 71.24 0.32 1.29 16 4 F -0.24 -9.85 16.66 44.97 0.75 -9.10 16 5 F -0.19 -4.64 15.88 44.97 0.71 -3.93 16 6 F -0.13 -4.13 13.71 44.97 0.62 -3.52 16 7 F -0.18 -4.10 15.87 44.97 0.71 -3.38 16 8 F -0.14 -4.84 13.71 44.97 0.62 -4.22 16 9 N -0.59 -3.38 3.08 -788.03 -2.42 -5.80 16 10 C 0.06 -0.42 6.65 86.85 0.58 0.16 16 11 C -0.12 0.51 7.09 31.99 0.23 0.74 16 12 C -0.13 -0.62 5.98 31.79 0.19 -0.43 16 13 C 0.14 1.77 2.93 45.34 0.13 1.90 16 14 H 0.09 1.32 8.14 -2.38 -0.02 1.30 16 15 C 0.11 2.89 5.07 86.38 0.44 3.33 16 16 N -0.70 -23.03 5.39 -466.28 -2.51 -25.54 16 17 C 0.60 29.73 7.81 86.69 0.68 30.40 16 18 O -0.56 -33.45 15.72 13.46 0.21 -33.24 16 19 C -0.09 -4.52 6.69 41.98 0.28 -4.24 16 20 N -0.47 -19.65 10.83 -77.91 -0.84 -20.49 16 21 S 0.52 21.25 24.20 -56.49 -1.37 19.88 16 22 N -0.64 -36.99 12.18 -177.22 -2.16 -39.15 16 23 C 0.35 22.83 8.19 85.12 0.70 23.52 16 24 O -0.73 -56.95 17.64 -73.71 -1.30 -58.25 16 25 H 0.25 -2.35 7.65 -2.39 -0.02 -2.37 16 26 H 0.26 -3.18 7.28 -2.38 -0.02 -3.20 16 27 H 0.14 -2.30 7.52 -2.39 -0.02 -2.31 16 28 H 0.11 -1.13 8.14 -2.39 -0.02 -1.15 16 29 H 0.09 -0.49 8.14 -2.39 -0.02 -0.50 16 30 H 0.12 -0.88 8.14 -2.39 -0.02 -0.90 16 31 H 0.10 0.43 8.14 -2.39 -0.02 0.41 16 32 H 0.08 0.57 7.79 -2.39 -0.02 0.55 16 33 H 0.07 1.87 8.07 -2.39 -0.02 1.85 16 34 H 0.04 1.41 6.96 -2.39 -0.02 1.39 16 35 H 0.42 11.11 7.67 -92.71 -0.71 10.40 16 Total: -1.00 -128.93 332.05 -3.78 -132.71 By element: Atomic # 1 Polarization: 6.39 SS G_CDS: -0.92 Total: 5.47 kcal Atomic # 6 Polarization: 58.81 SS G_CDS: 4.15 Total: 62.96 kcal Atomic # 7 Polarization: -83.05 SS G_CDS: -7.94 Total: -90.99 kcal Atomic # 8 Polarization: -104.77 SS G_CDS: -1.12 Total: -105.89 kcal Atomic # 9 Polarization: -27.55 SS G_CDS: 3.41 Total: -24.14 kcal Atomic # 16 Polarization: 21.25 SS G_CDS: -1.37 Total: 19.88 kcal Total: -128.93 -3.78 -132.71 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. REAL300033281317.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 362.228 kcal (2) G-P(sol) polarization free energy of solvation -128.925 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 233.302 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.784 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -132.709 kcal (6) G-S(sol) free energy of system = (1) + (5) 229.519 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.04 seconds