Wall clock time and date at job start Mon Jan 13 2020 22:11:36 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 O 1.42905 * 1 3 3 C 1.42899 * 113.99778 * 2 1 4 4 C 1.52999 * 109.46889 * 180.02562 * 3 2 1 5 5 N 1.46506 * 109.46967 * 294.99906 * 4 3 2 6 6 S 1.65608 * 119.99843 * 215.00221 * 5 4 3 7 7 O 1.42099 * 106.40038 * 178.54157 * 6 5 4 8 8 O 1.42097 * 106.40142 * 311.46133 * 6 5 4 9 9 C 1.76195 * 107.21823 * 65.00031 * 6 5 4 10 10 C 1.38215 * 120.00272 * 270.27136 * 9 6 5 11 11 C 1.38247 * 120.00163 * 180.02562 * 10 9 6 12 12 C 1.38218 * 120.00276 * 359.97438 * 11 10 9 13 13 C 1.38262 * 119.99760 * 359.97438 * 12 11 10 14 Xx 1.81002 * 119.99899 * 179.97438 * 13 12 11 15 14 F 9.04334 * 102.65088 * 54.64398 * 2 1 3 16 15 F 1.61002 * 90.00051 * 315.00125 * 14 13 12 17 16 F 1.61003 * 89.99626 * 134.99980 * 14 13 12 18 17 F 1.61001 * 89.99795 * 45.00047 * 14 13 12 19 18 F 1.61003 * 89.99758 * 225.00270 * 14 13 12 20 19 C 1.38210 * 119.99801 * 359.81425 * 13 12 11 21 20 C 1.50693 * 109.47251 * 55.00282 * 4 3 2 22 21 O 1.21919 * 120.00186 * 70.00241 * 21 4 3 23 22 O 1.21931 * 119.99652 * 249.99954 * 21 4 3 24 23 H 1.09001 * 109.47103 * 180.02562 * 1 2 3 25 24 H 1.09004 * 109.47054 * 299.99711 * 1 2 3 26 25 H 1.09000 * 109.47187 * 59.99767 * 1 2 3 27 26 H 1.08997 * 109.47442 * 300.00036 * 3 2 1 28 27 H 1.08997 * 109.47171 * 60.00232 * 3 2 1 29 28 H 1.09004 * 109.47113 * 175.00262 * 4 3 2 30 29 H 0.96991 * 119.99707 * 35.00098 * 5 4 3 31 30 H 1.08000 * 119.99403 * 359.97438 * 10 9 6 32 31 H 1.07998 * 120.00273 * 179.97438 * 11 10 9 33 32 H 1.08001 * 120.00361 * 179.97438 * 12 11 10 34 33 H 1.08002 * 119.99885 * 179.97438 * 20 13 12 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 8 1.4291 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5354 1.1847 -0.0006 5 7 3.9766 0.5640 1.2509 6 16 5.4021 1.0340 1.9507 7 8 5.5273 0.2823 3.1501 8 8 6.3793 1.0200 0.9192 9 6 5.2148 2.7174 2.4358 10 6 5.5441 3.7310 1.5557 11 6 5.3977 5.0519 1.9366 12 6 4.9215 5.3590 3.1973 13 6 4.5911 4.3451 4.0773 14 9 3.4096 5.1059 7.1964 15 9 5.1213 5.8586 5.8929 16 9 2.8150 3.6357 5.5640 17 9 2.9908 5.8558 5.0898 18 9 4.9456 3.6386 6.3672 19 6 4.7334 3.0246 3.6950 20 6 3.9714 0.3329 -1.1648 21 8 3.8669 0.7567 -2.3032 22 8 4.4287 -0.7802 -0.9683 23 1 -0.3633 -1.0277 0.0005 24 1 -0.3633 0.5138 0.8900 25 1 -0.3633 0.5139 -0.8900 26 1 1.6886 1.8464 -0.8899 27 1 1.6886 1.8464 0.8900 28 1 3.9785 2.1766 -0.0902 29 1 3.4338 -0.1222 1.6696 30 1 5.9166 3.4910 0.5708 31 1 5.6553 5.8439 1.2491 32 1 4.8075 6.3909 3.4950 33 1 4.4757 2.2325 4.3826 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300007716391.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:11:36 Heat of formation + Delta-G solvation = 156.775994 kcal Electronic energy + Delta-G solvation = -32796.607034 eV Core-core repulsion = 26960.051976 eV Total energy + Delta-G solvation = -5836.555058 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 352.051 amu Computer time = 7.39 seconds Orbital eigenvalues (eV) -43.81432 -41.59223 -40.70135 -40.14840 -40.06622 -40.01752 -39.98295 -39.94582 -39.26795 -38.87220 -37.91651 -37.79036 -32.88904 -32.05949 -31.92807 -27.90303 -26.12239 -24.76601 -23.70668 -23.04808 -22.18199 -20.41923 -19.85322 -19.39995 -18.91932 -18.75446 -18.26423 -17.51381 -17.36468 -17.07464 -16.92687 -16.22584 -15.82759 -15.31822 -14.87615 -14.55717 -14.11051 -14.03518 -13.93143 -13.91562 -13.83505 -13.78380 -13.70365 -13.48957 -13.22528 -12.57430 -12.35939 -12.07861 -12.03228 -11.31452 -11.09568 -11.00166 -10.92303 -10.74793 -10.66866 -10.43682 -10.27878 -10.01456 -9.95469 -9.67246 -9.60809 -9.23237 -8.60630 -8.49210 -5.65137 -2.76670 -2.07867 -0.97666 -0.80473 -0.32213 -0.07654 0.27931 0.43672 1.35380 1.68888 1.89942 2.15206 2.25636 2.58493 2.85202 3.38152 3.48092 3.61810 3.81255 3.86833 3.89680 4.04668 4.07954 4.22761 4.41914 4.42021 4.47632 4.59315 4.59888 4.90232 4.99867 5.36426 5.44440 5.54108 Molecular weight = 352.05amu Principal moments of inertia in cm(-1) A = 0.014043 B = 0.004082 C = 0.003779 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1993.378266 B = 6857.256696 C = 7406.992624 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.023 3.977 2 O -0.400 6.400 3 C 0.027 3.973 4 C 0.256 3.744 5 N -0.902 5.902 6 S 2.690 3.310 7 O -0.920 6.920 8 O -0.870 6.870 9 C -0.658 4.658 10 C -0.019 4.019 11 C -0.062 4.062 12 C -0.095 4.095 13 C 0.392 3.608 14 F -0.282 7.282 15 F -0.604 7.604 16 F -0.586 7.586 17 F -0.573 7.573 18 F -0.601 7.601 19 C -0.054 4.054 20 C 0.539 3.461 21 O -0.226 6.226 22 O -0.251 6.251 23 H 0.099 0.901 24 H 0.061 0.939 25 H 0.081 0.919 26 H 0.187 0.813 27 H 0.202 0.798 28 H 0.316 0.684 29 H 0.478 0.522 30 H 0.263 0.737 31 H 0.232 0.768 32 H 0.123 0.877 33 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.303 -23.944 -52.889 58.150 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 -0.071 4.071 2 O -0.319 6.319 3 C -0.049 4.049 4 C 0.118 3.882 5 N -0.668 5.668 6 S 2.778 3.222 7 O -0.910 6.910 8 O -0.859 6.859 9 C -0.743 4.743 10 C -0.037 4.037 11 C -0.080 4.080 12 C -0.114 4.114 13 C 0.381 3.619 14 F -0.282 7.282 15 F -0.602 7.602 16 F -0.583 7.583 17 F -0.571 7.571 18 F -0.596 7.596 19 C -0.074 4.074 20 C 0.339 3.661 21 O -0.113 6.113 22 O -0.139 6.139 23 H 0.118 0.882 24 H 0.080 0.920 25 H 0.099 0.901 26 H 0.204 0.796 27 H 0.217 0.783 28 H 0.330 0.670 29 H 0.325 0.675 30 H 0.278 0.722 31 H 0.249 0.751 32 H 0.141 0.859 33 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges -2.145 -25.011 -53.357 58.967 hybrid contribution -1.330 0.880 3.475 3.823 sum -3.475 -24.131 -49.882 55.521 Atomic orbital electron populations 1.23192 0.75512 1.05358 1.03082 1.87825 1.24417 1.24010 1.95660 1.25020 0.78554 0.88606 1.12770 1.28731 1.00801 0.88851 0.69845 1.58785 1.43008 1.42531 1.22458 1.03188 0.72487 0.72534 0.73971 1.93801 1.81521 1.69184 1.46460 1.93789 1.50152 1.85682 1.56285 1.30661 1.19552 1.25247 0.98861 1.22165 0.90948 0.89204 1.01363 1.22086 0.95627 1.00860 0.89399 1.22378 0.94924 1.00752 0.93331 1.25097 0.92230 0.93260 0.51347 1.99919 1.99900 1.99489 1.28913 1.99896 1.94274 1.75833 1.90171 1.99893 1.80005 1.96952 1.81484 1.99873 1.94902 1.88463 1.73831 1.99885 1.91337 1.86140 1.82266 1.20995 0.95262 0.95028 0.96080 1.22957 0.74633 0.84159 0.84336 1.91472 1.63428 1.60970 0.95443 1.91490 1.54976 1.12424 1.54962 0.88235 0.91986 0.90056 0.79616 0.78256 0.66957 0.67463 0.72164 0.75140 0.85924 0.84804 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 159. 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 0.02 -0.25 11.01 113.37 1.25 1.00 16 2 O -0.40 5.29 9.89 -148.98 -1.47 3.82 16 3 C 0.03 -0.57 5.72 71.98 0.41 -0.16 16 4 C 0.26 -5.00 3.05 44.24 0.14 -4.86 16 5 N -0.90 8.45 4.97 -172.52 -0.86 7.59 16 6 S 2.69 15.05 5.65 -56.49 -0.32 14.73 16 7 O -0.92 -19.14 17.28 -128.00 -2.21 -21.35 16 8 O -0.87 -0.71 17.05 -128.00 -2.18 -2.89 16 9 C -0.66 -12.14 5.82 22.27 0.13 -12.01 16 10 C -0.02 -0.13 8.88 22.27 0.20 0.07 16 11 C -0.06 -1.16 10.05 22.27 0.22 -0.94 16 12 C -0.10 -4.66 8.62 22.27 0.19 -4.47 16 13 C 0.39 26.20 4.82 22.27 0.11 26.31 16 14 F -0.28 -32.73 16.67 44.97 0.75 -31.98 16 15 F -0.60 -64.88 15.32 44.97 0.69 -64.19 16 16 F -0.59 -59.06 15.30 44.97 0.69 -58.37 16 17 F -0.57 -58.94 15.30 44.97 0.69 -58.26 16 18 F -0.60 -64.25 15.33 44.97 0.69 -63.56 16 19 C -0.05 -2.56 8.10 22.27 0.18 -2.38 16 20 C 0.54 -8.07 6.88 71.23 0.49 -7.58 16 21 O -0.23 3.22 18.00 19.06 0.34 3.56 16 22 O -0.25 1.97 17.36 19.02 0.33 2.30 16 23 H 0.10 -0.92 8.14 -2.39 -0.02 -0.94 16 24 H 0.06 -0.55 8.14 -2.38 -0.02 -0.57 16 25 H 0.08 -1.19 8.14 -2.39 -0.02 -1.21 16 26 H 0.19 -5.53 8.14 -2.39 -0.02 -5.55 16 27 H 0.20 -4.30 8.14 -2.39 -0.02 -4.32 16 28 H 0.32 -10.23 7.21 -2.38 -0.02 -10.25 16 29 H 0.48 -5.81 8.58 -96.75 -0.83 -6.64 16 30 H 0.26 -3.70 7.62 -2.91 -0.02 -3.72 16 31 H 0.23 1.04 8.06 -2.91 -0.02 1.02 16 32 H 0.12 7.23 7.40 -2.91 -0.02 7.21 16 33 H 0.13 7.56 6.96 -2.91 -0.02 7.54 16 Total: -1.00 -290.46 327.61 -0.58 -291.05 By element: Atomic # 1 Polarization: -16.40 SS G_CDS: -1.03 Total: -17.43 kcal Atomic # 6 Polarization: -8.35 SS G_CDS: 3.32 Total: -5.03 kcal Atomic # 7 Polarization: 8.45 SS G_CDS: -0.86 Total: 7.59 kcal Atomic # 8 Polarization: -9.36 SS G_CDS: -5.19 Total: -14.55 kcal Atomic # 9 Polarization: -279.86 SS G_CDS: 3.50 Total: -276.36 kcal Atomic # 16 Polarization: 15.05 SS G_CDS: -0.32 Total: 14.73 kcal Total: -290.46 -0.58 -291.05 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. REAL300007716391.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 447.824 kcal (2) G-P(sol) polarization free energy of solvation -290.464 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 157.360 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.584 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -291.048 kcal (6) G-S(sol) free energy of system = (1) + (5) 156.776 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.39 seconds