Wall clock time and date at job start Thu Jan 16 2020 20:24:26 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 7 6 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 8 7 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 9 8 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.48109 * 127.04685 * 180.31295 * 10 2 1 12 11 C 1.54940 * 103.25987 * 219.23301 * 11 10 2 13 12 C 1.54575 * 102.85996 * 322.56649 * 12 11 10 14 13 H 1.08996 * 117.59441 * 242.94173 * 13 12 11 15 14 C 1.52937 * 118.19649 * 87.33868 * 13 12 11 16 15 H 1.09004 * 117.45418 * 15.99398 * 15 13 12 17 16 N 1.46493 * 117.45778 * 160.79681 * 15 13 12 18 17 C 1.34774 * 120.00502 * 223.60670 * 17 15 13 19 18 O 1.21592 * 119.99710 * 0.02562 * 18 17 15 20 19 C 1.47513 * 120.00522 * 179.97438 * 18 17 15 21 20 N 1.31175 * 122.57445 * 0.29168 * 20 18 17 22 21 S 1.56199 * 108.93414 * 179.97438 * 21 20 18 23 22 N 1.69339 * 97.39972 * 0.02562 * 22 21 20 24 23 C 1.30930 * 106.29719 * 359.74843 * 23 22 21 25 24 O 1.35785 * 123.73477 * 180.02562 * 24 23 22 26 25 C 1.47528 * 127.04150 * 0.02562 * 10 2 1 27 26 H 1.08996 * 118.09182 * 296.09393 * 26 10 2 28 27 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 29 28 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 30 29 H 1.09007 * 110.66074 * 337.67514 * 11 10 2 31 30 H 1.08997 * 110.66021 * 100.78683 * 11 10 2 32 31 H 1.08998 * 110.73847 * 80.91314 * 12 11 10 33 32 H 1.09000 * 110.73732 * 204.22833 * 12 11 10 34 33 H 0.97003 * 119.99971 * 43.61541 * 17 15 13 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 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6557 3.4205 -1.1390 6 9 -0.0757 1.9413 1.1376 7 9 -0.0747 1.9407 -1.1394 8 9 1.6549 3.4209 1.1379 9 7 1.8868 -1.1671 0.0057 10 6 3.3567 -1.3487 0.0130 11 6 3.5707 -2.5536 -0.9372 12 6 2.3627 -3.4632 -0.6169 13 1 2.5694 -4.4495 -0.2015 14 6 1.0569 -3.2245 -1.3764 15 1 1.1053 -2.6183 -2.2810 16 7 0.0796 -4.3156 -1.3993 17 6 -0.5525 -4.6303 -2.5472 18 8 -0.3112 -4.0088 -3.5641 19 6 -1.5362 -5.7293 -2.5704 20 7 -1.8382 -6.4294 -1.5030 21 16 -2.9072 -7.5019 -1.8861 22 7 -3.0413 -7.1002 -3.5257 23 6 -2.2201 -6.1006 -3.7274 24 8 -2.0478 -5.4976 -4.9317 25 6 1.3115 -2.5256 0.0118 26 1 0.7215 -2.8292 0.8765 27 1 2.5930 1.3630 0.8901 28 1 2.5930 1.3630 -0.8899 29 1 3.8559 -0.4603 -0.3740 30 1 3.7102 -1.5831 1.0171 31 1 3.5468 -2.2328 -1.9787 32 1 4.5076 -3.0624 -0.7104 33 1 -0.1127 -4.8115 -0.5881 RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300034189239.mol2 34 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 20:24:26 Heat of formation + Delta-G solvation = 298.497194 kcal Electronic energy + Delta-G solvation = -32420.285015 eV Core-core repulsion = 26618.972201 eV Total energy + Delta-G solvation = -5801.312814 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 361.053 amu Computer time = 9.55 seconds Orbital eigenvalues (eV) -43.96970 -41.71507 -41.17278 -40.82716 -40.20636 -40.04077 -39.65154 -39.57591 -38.93890 -38.46327 -36.33666 -35.49329 -33.58213 -31.17193 -29.95020 -29.52789 -25.52047 -24.45118 -23.40494 -22.62700 -22.05431 -21.49655 -20.60158 -19.79700 -18.78081 -18.62677 -18.31941 -17.75784 -16.95810 -16.62045 -16.38652 -16.13198 -15.88060 -15.08806 -14.99149 -14.60962 -14.12388 -14.02465 -13.80497 -13.64137 -13.59550 -13.49320 -13.24380 -12.84365 -12.78885 -12.27224 -11.95954 -11.72733 -11.64078 -11.41746 -11.14451 -10.91854 -10.61204 -10.50169 -10.33073 -10.29688 -10.04625 -9.90273 -9.77856 -9.60248 -9.49895 -9.26282 -8.96272 -8.38724 -8.24086 -5.42021 -2.52834 -2.33510 -1.72118 -1.44853 -0.71766 -0.68161 0.17615 0.69828 0.82034 1.54944 1.63810 1.88616 2.28030 2.37770 3.11719 3.14024 3.28231 3.32392 3.52831 3.62693 3.85010 3.97827 4.14903 4.19399 4.33328 4.38190 4.68364 4.80797 4.90010 5.07142 5.24835 5.45011 5.57069 6.19973 6.28164 7.25158 Molecular weight = 361.05amu Principal moments of inertia in cm(-1) A = 0.014862 B = 0.002585 C = 0.002423 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1883.580071 B =10828.883945 C =11550.954301 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.489 6.489 2 C 0.494 3.506 3 C 0.408 3.592 4 F -0.323 7.323 5 F -0.655 7.655 6 F -0.524 7.524 7 F -0.518 7.518 8 F -0.640 7.640 9 N -0.609 5.609 10 C 0.070 3.930 11 C -0.100 4.100 12 C -0.077 4.077 13 H 0.197 0.803 14 C 0.057 3.943 15 H 0.111 0.889 16 N -0.614 5.614 17 C 0.546 3.454 18 O -0.498 6.498 19 C 0.303 3.697 20 N -0.615 5.615 21 S 1.488 4.512 22 N -0.502 5.502 23 C 0.365 3.635 24 O -0.167 6.167 25 C 0.035 3.965 26 H 0.150 0.850 27 H 0.128 0.872 28 H 0.125 0.875 29 H 0.075 0.925 30 H 0.118 0.882 31 H 0.072 0.928 32 H 0.148 0.852 33 H 0.440 0.560 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.829 -82.289 -9.046 83.155 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 -0.358 6.358 2 C 0.279 3.721 3 C 0.358 3.642 4 F -0.323 7.323 5 F -0.652 7.652 6 F -0.520 7.520 7 F -0.516 7.516 8 F -0.638 7.638 9 N -0.348 5.348 10 C -0.050 4.050 11 C -0.137 4.137 12 C -0.096 4.096 13 H 0.214 0.786 14 C -0.051 4.051 15 H 0.129 0.871 16 N -0.267 5.267 17 C 0.323 3.677 18 O -0.369 6.369 19 C 0.117 3.883 20 N -0.452 5.452 21 S 1.497 4.503 22 N -0.383 5.383 23 C 0.139 3.861 24 O -0.048 6.048 25 C -0.069 4.069 26 H 0.167 0.833 27 H 0.145 0.855 28 H 0.143 0.857 29 H 0.094 0.906 30 H 0.136 0.864 31 H 0.090 0.910 32 H 0.166 0.834 33 H 0.282 0.718 Dipole moment (debyes) X Y Z Total from point charges -9.062 -82.507 -9.520 83.547 hybrid contribution -0.090 3.292 -0.652 3.358 sum -9.152 -79.215 -10.172 80.388 Atomic orbital electron populations 1.90811 1.15411 1.85782 1.43804 1.20184 0.88767 0.84616 0.78510 1.27334 0.71201 0.61836 1.03858 1.99926 1.55684 1.86039 1.90630 1.99881 1.81231 1.94831 1.89303 1.99867 1.81729 1.95189 1.75230 1.99877 1.95582 1.92533 1.63574 1.99896 1.75137 1.92610 1.96152 1.48352 1.09121 1.01850 1.75518 1.23463 0.76936 1.01014 1.03571 1.22568 0.99070 0.92933 0.99177 1.24503 0.87652 1.00521 0.96935 0.78582 1.23136 0.92602 0.91415 0.97957 0.87110 1.44878 1.37918 1.32332 1.11600 1.17152 0.82024 0.83169 0.85347 1.91203 1.61887 1.49946 1.33877 1.24967 0.86767 0.88330 0.88260 1.72866 1.24461 1.16406 1.31459 1.83218 0.88212 0.95709 0.83180 1.77589 1.21187 1.15249 1.24272 1.21706 0.86247 0.87185 0.91007 1.94248 1.47342 1.40367 1.22861 1.24174 1.06021 0.80161 0.96594 0.83318 0.85456 0.85698 0.90599 0.86416 0.90953 0.83382 0.71802 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 207. 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 -0.49 -38.27 12.87 -3.04 -0.04 -38.31 16 2 C 0.49 31.74 7.21 87.66 0.63 32.37 16 3 C 0.41 31.60 4.39 71.24 0.31 31.92 16 4 F -0.32 -40.41 16.66 44.97 0.75 -39.66 16 5 F -0.65 -76.53 15.88 44.97 0.71 -75.82 16 6 F -0.52 -58.75 13.70 44.97 0.62 -58.14 16 7 F -0.52 -58.12 13.72 44.97 0.62 -57.50 16 8 F -0.64 -74.55 15.87 44.97 0.71 -73.84 16 9 N -0.61 -23.18 3.25 -776.53 -2.53 -25.70 16 10 C 0.07 1.61 6.94 86.73 0.60 2.22 16 11 C -0.10 -1.04 6.85 31.79 0.22 -0.82 16 12 C -0.08 -0.47 6.83 -9.85 -0.07 -0.54 16 13 H 0.20 -1.29 8.14 -2.39 -0.02 -1.31 16 14 C 0.06 0.82 6.35 46.56 0.30 1.12 16 15 H 0.11 2.73 7.39 -2.39 -0.02 2.71 16 16 N -0.61 -0.85 5.57 -438.34 -2.44 -3.29 16 17 C 0.55 0.61 7.81 86.69 0.68 1.28 16 18 O -0.50 -7.08 15.28 13.48 0.21 -6.87 16 19 C 0.30 -4.32 6.69 41.98 0.28 -4.04 16 20 N -0.61 15.62 10.83 -77.90 -0.84 14.78 16 21 S 1.49 -54.34 24.20 -56.49 -1.37 -55.71 16 22 N -0.50 11.56 12.18 -177.23 -2.16 9.40 16 23 C 0.36 -4.80 8.19 85.12 0.70 -4.10 16 24 O -0.17 -0.04 17.64 -73.65 -1.30 -1.34 16 25 C 0.03 0.75 7.04 46.81 0.33 1.08 16 26 H 0.15 2.65 8.14 -2.39 -0.02 2.63 16 27 H 0.13 8.80 7.65 -2.38 -0.02 8.78 16 28 H 0.13 8.68 7.42 -2.39 -0.02 8.66 16 29 H 0.08 2.00 7.25 -2.38 -0.02 1.98 16 30 H 0.12 1.93 8.14 -2.39 -0.02 1.91 16 31 H 0.07 1.02 8.14 -2.39 -0.02 1.00 16 32 H 0.15 0.14 8.14 -2.39 -0.02 0.12 16 33 H 0.44 -3.77 8.32 -92.71 -0.77 -4.54 16 Total: -1.00 -325.54 324.69 -4.02 -329.56 By element: Atomic # 1 Polarization: 22.89 SS G_CDS: -0.94 Total: 21.95 kcal Atomic # 6 Polarization: 56.51 SS G_CDS: 3.98 Total: 60.49 kcal Atomic # 7 Polarization: 3.15 SS G_CDS: -7.97 Total: -4.81 kcal Atomic # 8 Polarization: -45.39 SS G_CDS: -1.13 Total: -46.52 kcal Atomic # 9 Polarization: -308.37 SS G_CDS: 3.41 Total: -304.96 kcal Atomic # 16 Polarization: -54.34 SS G_CDS: -1.37 Total: -55.71 kcal Total: -325.54 -4.02 -329.56 kcal The number of atoms in the molecule is 33 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. REAL300034189239.mol2 34 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 628.056 kcal (2) G-P(sol) polarization free energy of solvation -325.542 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 302.514 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.016 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -329.559 kcal (6) G-S(sol) free energy of system = (1) + (5) 298.497 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.55 seconds