Wall clock time and date at job start Wed Jan 15 2020 15:10:37 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 1.53006 * 1 3 3 H 1.09001 * 109.46801 * 2 1 4 4 C 1.52999 * 109.46623 * 119.99792 * 2 1 3 5 5 C 1.53003 * 109.47015 * 184.99741 * 4 2 1 6 6 N 1.46500 * 109.47377 * 180.02562 * 5 4 2 7 7 C 1.34779 * 119.99877 * 180.02562 * 6 5 4 8 8 O 1.21280 * 120.00034 * 0.02562 * 7 6 5 9 9 C 1.50699 * 119.99746 * 179.97438 * 7 6 5 10 Xx 1.80998 * 109.47115 * 179.97438 * 9 7 6 11 10 F 8.97937 * 149.72373 * 113.55145 * 2 1 3 12 11 F 1.60994 * 89.99943 * 315.00195 * 10 9 7 13 12 F 1.61001 * 90.00084 * 134.99939 * 10 9 7 14 13 F 1.61003 * 89.99821 * 45.00097 * 10 9 7 15 14 F 1.60996 * 90.00207 * 224.99851 * 10 9 7 16 15 N 1.46496 * 109.46995 * 239.99855 * 2 1 3 17 16 C 1.34779 * 119.99965 * 85.00573 * 16 2 1 18 17 O 1.21589 * 119.99816 * 359.97438 * 17 16 2 19 18 C 1.47513 * 119.99693 * 179.97438 * 17 16 2 20 19 N 1.31172 * 122.58378 * 0.28749 * 19 17 16 21 20 S 1.56185 * 108.93847 * 179.97438 * 20 19 17 22 21 N 1.69344 * 97.40158 * 359.97438 * 21 20 19 23 22 C 1.30929 * 106.29264 * 359.75722 * 22 21 20 24 23 O 1.35793 * 123.73275 * 180.02562 * 23 22 21 25 24 H 1.09001 * 109.47002 * 59.99846 * 1 2 3 26 25 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 27 26 H 1.09000 * 109.47050 * 300.00112 * 1 2 3 28 27 H 1.08994 * 109.47465 * 305.00017 * 4 2 1 29 28 H 1.08998 * 109.47565 * 65.00449 * 4 2 1 30 29 H 1.08999 * 109.47145 * 300.00897 * 5 4 2 31 30 H 1.09000 * 109.46883 * 59.99966 * 5 4 2 32 31 H 0.96997 * 119.99983 * 0.02562 * 6 5 4 33 32 H 1.09002 * 109.47074 * 299.99803 * 9 7 6 34 33 H 1.09000 * 109.47343 * 59.99937 * 9 7 6 35 34 H 0.97003 * 119.99991 * 264.99646 * 16 2 1 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 1.5301 0.0000 0.0000 3 1 1.8933 1.0277 0.0000 4 6 2.0399 -0.7212 1.2493 5 6 3.5648 -0.6134 1.3138 6 7 4.0531 -1.3044 2.5097 7 6 5.3740 -1.3399 2.7753 8 8 6.1583 -0.7993 2.0246 9 6 5.8763 -2.0503 4.0058 10 9 9.2847 -1.8089 4.1500 11 9 7.7723 -2.2909 2.5174 12 9 7.5881 -1.5547 5.6466 13 9 7.5854 -0.3595 3.7086 14 9 7.7750 -3.4860 4.4553 15 7 2.0184 -0.6906 -1.1961 16 6 2.1472 -0.0183 -2.3571 17 8 1.8576 1.1614 -2.4118 18 6 2.6394 -0.7136 -3.5614 19 7 2.9608 -1.9853 -3.5610 20 16 3.4381 -2.3880 -4.9926 21 7 3.2450 -0.8716 -5.7214 22 6 2.7923 -0.0711 -4.7895 23 8 2.5111 1.2415 -4.9942 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0276 0.0005 26 1 -0.3633 0.5139 0.8900 27 1 1.6053 -0.2617 2.1370 28 1 1.7516 -1.7715 1.2057 29 1 3.9994 -1.0728 0.4260 30 1 3.8532 0.4369 1.3574 31 1 3.4259 -1.7365 3.1103 32 1 5.4414 -1.5910 4.8935 33 1 5.5882 -3.1006 3.9620 34 1 2.2491 -1.6318 -1.1525 RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300032965753.mol2 35 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 15:10:37 Heat of formation + Delta-G solvation = 210.440544 kcal Electronic energy + Delta-G solvation = -31000.525163 eV Core-core repulsion = 25296.308588 eV Total energy + Delta-G solvation = -5704.216575 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 351.069 amu Computer time = 12.99 seconds Orbital eigenvalues (eV) -44.25469 -44.09431 -43.90866 -43.82572 -43.19867 -41.44347 -41.15606 -39.63320 -37.69448 -36.02324 -34.84070 -32.97183 -32.20261 -31.39792 -29.17433 -27.31722 -24.56820 -23.01849 -22.23977 -21.52902 -20.85726 -19.58498 -18.95012 -18.26145 -17.62103 -17.41144 -17.07332 -16.61499 -15.69710 -15.62186 -15.50767 -15.14344 -14.97125 -14.87952 -14.73759 -14.58119 -14.52403 -14.41011 -14.05812 -13.99982 -13.76163 -13.64176 -13.60394 -13.54833 -13.50004 -13.35764 -13.16221 -12.97200 -12.60666 -12.54527 -12.46660 -12.38280 -12.19440 -11.90315 -11.64899 -11.53605 -11.34317 -11.06013 -10.97391 -10.59598 -10.52222 -10.10552 -9.89518 -8.58803 -5.01419 -4.54623 -2.79372 -0.43206 0.75153 0.88270 1.13711 1.29953 1.57709 2.21151 2.49943 2.84684 3.09572 3.20810 3.68700 3.82254 3.89378 4.06101 4.14844 4.42099 4.44693 4.62422 4.63844 4.79329 4.84734 4.90583 5.08073 5.18219 5.36755 5.57435 5.96082 6.18919 6.60016 6.70958 7.07934 7.28688 Molecular weight = 351.07amu Principal moments of inertia in cm(-1) A = 0.013342 B = 0.002596 C = 0.002348 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2098.059682 B =10783.126187 C =11919.676723 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.157 4.157 2 C 0.135 3.865 3 H 0.065 0.935 4 C -0.116 4.116 5 C 0.116 3.884 6 N -0.674 5.674 7 C 0.454 3.546 8 O -0.520 6.520 9 C 0.381 3.619 10 F -0.244 7.244 11 F -0.135 7.135 12 F -0.185 7.185 13 F -0.135 7.135 14 F -0.184 7.184 15 N -0.699 5.699 16 C 0.602 3.398 17 O -0.554 6.554 18 C -0.084 4.084 19 N -0.468 5.468 20 S 0.507 5.493 21 N -0.645 5.645 22 C 0.352 3.648 23 O -0.732 6.732 24 H 0.020 0.980 25 H 0.078 0.922 26 H 0.099 0.901 27 H 0.134 0.866 28 H 0.115 0.885 29 H 0.054 0.946 30 H 0.060 0.940 31 H 0.439 0.561 32 H 0.255 0.745 33 H 0.254 0.746 34 H 0.414 0.586 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.920 -14.591 28.851 33.063 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 -0.215 4.215 2 C 0.031 3.969 3 H 0.083 0.917 4 C -0.153 4.153 5 C -0.007 4.007 6 N -0.330 5.330 7 C 0.238 3.762 8 O -0.396 6.396 9 C 0.338 3.662 10 F -0.244 7.244 11 F -0.134 7.134 12 F -0.184 7.184 13 F -0.134 7.134 14 F -0.183 7.183 15 N -0.354 5.354 16 C 0.384 3.616 17 O -0.430 6.430 18 C -0.274 4.274 19 N -0.317 5.317 20 S 0.547 5.453 21 N -0.519 5.519 22 C 0.136 3.864 23 O -0.645 6.645 24 H 0.040 0.960 25 H 0.097 0.903 26 H 0.117 0.883 27 H 0.152 0.848 28 H 0.133 0.867 29 H 0.072 0.928 30 H 0.079 0.921 31 H 0.280 0.720 32 H 0.272 0.728 33 H 0.270 0.730 34 H 0.251 0.749 Dipole moment (debyes) X Y Z Total from point charges -6.138 -14.487 27.416 31.609 hybrid contribution 0.454 1.389 -0.023 1.462 sum -5.684 -13.097 27.392 30.890 Atomic orbital electron populations 1.22136 0.93662 1.03360 1.02366 1.21165 0.95319 0.97078 0.83372 0.91690 1.22052 0.91462 1.04308 0.97495 1.21523 0.95767 0.97191 0.86255 1.45389 1.04049 1.56047 1.27530 1.20932 0.84548 0.82764 0.87950 1.91115 1.55375 1.44310 1.48842 1.32602 0.19038 1.11679 1.02861 1.99999 1.99536 1.79746 1.45152 1.99923 1.90448 1.89318 1.33724 1.99916 1.93588 1.91340 1.33526 1.99922 1.89605 1.69812 1.54034 1.99916 1.94676 1.60356 1.63382 1.45796 1.67134 1.14402 1.08033 1.16928 0.77168 0.85202 0.82349 1.90778 1.50744 1.16913 1.84597 1.22676 1.15234 0.90227 0.99216 1.71936 1.15132 1.16053 1.28617 1.80991 1.54349 1.17898 0.92054 1.77082 1.40580 1.04322 1.29888 1.21232 0.85841 0.92340 0.86970 1.93846 1.71126 1.09618 1.89870 0.96029 0.90307 0.88259 0.84831 0.86713 0.92785 0.92130 0.71955 0.72835 0.73012 0.74850 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 290. 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 -2.74 9.48 71.98 0.68 -2.05 16 2 C 0.13 2.62 2.57 44.99 0.12 2.73 16 3 H 0.06 1.67 7.58 -2.39 -0.02 1.66 16 4 C -0.12 -0.55 4.87 30.60 0.15 -0.40 16 5 C 0.12 1.17 5.56 86.38 0.48 1.65 16 6 N -0.67 0.38 5.56 -463.05 -2.57 -2.19 16 7 C 0.45 3.18 7.15 87.66 0.63 3.81 16 8 O -0.52 -12.59 12.46 -3.03 -0.04 -12.63 16 9 C 0.38 -0.88 5.47 71.24 0.39 -0.49 16 10 F -0.24 -9.40 16.66 44.97 0.75 -8.65 16 11 F -0.14 -4.02 13.71 44.97 0.62 -3.40 16 12 F -0.18 -3.84 15.87 44.97 0.71 -3.12 16 13 F -0.14 -3.92 13.71 44.97 0.62 -3.30 16 14 F -0.18 -3.90 15.87 44.97 0.71 -3.19 16 15 N -0.70 -20.39 4.53 -445.72 -2.02 -22.41 16 16 C 0.60 28.02 7.77 86.69 0.67 28.69 16 17 O -0.55 -31.15 15.38 13.49 0.21 -30.94 16 18 C -0.08 -4.39 6.69 41.98 0.28 -4.11 16 19 N -0.47 -19.83 10.83 -77.93 -0.84 -20.68 16 20 S 0.51 21.12 24.20 -56.49 -1.37 19.75 16 21 N -0.65 -37.42 12.18 -177.22 -2.16 -39.58 16 22 C 0.35 22.62 8.19 85.12 0.70 23.32 16 23 O -0.73 -56.17 17.64 -73.74 -1.30 -57.47 16 24 H 0.02 0.58 8.14 -2.39 -0.02 0.56 16 25 H 0.08 1.04 8.14 -2.39 -0.02 1.02 16 26 H 0.10 1.03 8.14 -2.39 -0.02 1.01 16 27 H 0.13 -0.37 8.14 -2.39 -0.02 -0.39 16 28 H 0.11 -0.09 8.14 -2.39 -0.02 -0.11 16 29 H 0.05 0.96 7.75 -2.39 -0.02 0.94 16 30 H 0.06 0.95 8.14 -2.39 -0.02 0.93 16 31 H 0.44 -5.87 8.47 -92.71 -0.79 -6.65 16 32 H 0.26 -4.12 7.65 -2.39 -0.02 -4.14 16 33 H 0.25 -3.97 7.65 -2.39 -0.02 -3.99 16 34 H 0.41 9.90 8.09 -92.71 -0.75 9.15 16 Total: -1.00 -130.37 332.40 -4.31 -134.68 By element: Atomic # 1 Polarization: 1.71 SS G_CDS: -1.73 Total: -0.02 kcal Atomic # 6 Polarization: 49.07 SS G_CDS: 4.10 Total: 53.16 kcal Atomic # 7 Polarization: -77.26 SS G_CDS: -7.59 Total: -84.85 kcal Atomic # 8 Polarization: -99.92 SS G_CDS: -1.13 Total: -101.05 kcal Atomic # 9 Polarization: -25.08 SS G_CDS: 3.41 Total: -21.67 kcal Atomic # 16 Polarization: 21.12 SS G_CDS: -1.37 Total: 19.75 kcal Total: -130.37 -4.31 -134.68 kcal The number of atoms in the molecule is 34 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. REAL300032965753.mol2 35 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 345.119 kcal (2) G-P(sol) polarization free energy of solvation -130.369 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 214.750 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.310 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.679 kcal (6) G-S(sol) free energy of system = (1) + (5) 210.441 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.00 seconds