Wall clock time and date at job start Tue Jan 14 2020 13:09:45 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 1.53002 * 1 3 3 C 1.53003 * 109.46925 * 2 1 4 4 C 1.52998 * 109.47348 * 119.99909 * 2 1 3 5 5 N 1.46500 * 109.47224 * 300.00273 * 4 2 1 6 6 C 1.34771 * 120.00390 * 179.97438 * 5 4 2 7 7 O 1.21587 * 119.99755 * 359.97438 * 6 5 4 8 8 N 1.34780 * 120.00536 * 180.02562 * 6 5 4 9 9 C 1.39938 * 120.00009 * 175.36702 * 8 6 5 10 10 C 1.38841 * 120.07260 * 35.34067 * 9 8 6 11 11 C 1.38139 * 119.93090 * 179.97438 * 10 9 8 12 12 C 1.38264 * 120.06715 * 0.02562 * 11 10 9 13 13 C 1.38305 * 120.14156 * 0.02562 * 12 11 10 14 Xx 1.80999 * 119.96160 * 179.97438 * 13 12 11 15 14 F 8.83837 * 128.49285 * 182.97900 * 5 1 2 16 15 F 1.60994 * 90.00026 * 314.99710 * 14 13 12 17 16 F 1.60996 * 89.99843 * 135.00310 * 14 13 12 18 17 F 1.60988 * 90.00274 * 44.99952 * 14 13 12 19 18 F 1.61005 * 89.99595 * 224.99906 * 14 13 12 20 19 C 1.38092 * 120.06575 * 359.70109 * 13 12 11 21 20 C 1.50692 * 109.47258 * 240.00182 * 2 1 3 22 21 O 1.21922 * 120.00122 * 59.99671 * 21 2 1 23 22 O 1.21925 * 120.00261 * 240.00307 * 21 2 1 24 23 H 1.08998 * 109.47296 * 59.99835 * 1 2 3 25 24 H 1.08996 * 109.46836 * 179.97438 * 1 2 3 26 25 H 1.08998 * 109.47294 * 300.00074 * 1 2 3 27 26 H 1.08998 * 109.47195 * 59.99865 * 3 2 1 28 27 H 1.08999 * 109.47240 * 179.97438 * 3 2 1 29 28 H 1.08998 * 109.47267 * 300.00182 * 3 2 1 30 29 H 1.09000 * 109.46820 * 59.99791 * 4 2 1 31 30 H 1.08999 * 109.47378 * 180.02562 * 4 2 1 32 31 H 0.97002 * 119.99946 * 0.02562 * 5 4 2 33 32 H 0.97002 * 119.99483 * 355.36002 * 8 6 5 34 33 H 1.08000 * 120.03734 * 359.95709 * 10 9 8 35 34 H 1.07998 * 119.96684 * 179.97438 * 11 10 9 36 35 H 1.07996 * 119.92866 * 179.97438 * 12 11 10 37 36 H 1.08007 * 120.03069 * 180.02562 * 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0401 -0.7212 1.2492 5 7 1.5517 -0.0306 2.4454 6 6 1.8769 -0.4913 3.6695 7 8 2.5752 -1.4804 3.7810 8 7 1.4272 0.1437 4.7700 9 6 1.6831 -0.3886 6.0386 10 6 2.8834 -1.0392 6.2910 11 6 3.1332 -1.5631 7.5445 12 6 2.1891 -1.4406 8.5472 13 6 0.9920 -0.7941 8.2987 14 9 -1.3342 -0.4947 10.7864 15 9 -0.0175 -2.1823 10.0081 16 9 -0.4641 0.9079 9.2211 17 9 0.9166 -0.2068 10.6476 18 9 -1.3982 -1.0676 8.5816 19 6 0.7387 -0.2633 7.0493 20 6 2.0324 -0.7103 -1.2304 21 8 1.7378 -0.2938 -2.3378 22 8 2.7333 -1.7017 -1.1186 23 1 -0.3634 0.5138 -0.8899 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3634 0.5138 0.8900 26 1 1.6766 1.9564 0.8900 27 1 3.1300 1.4426 0.0005 28 1 1.6766 1.9564 -0.8899 29 1 1.6767 -1.7489 1.2492 30 1 3.1301 -0.7208 1.2495 31 1 0.9937 0.7578 2.3564 32 1 0.9263 0.9697 4.6826 33 1 3.6210 -1.1358 5.5080 34 1 4.0666 -2.0696 7.7413 35 1 2.3866 -1.8514 9.5263 36 1 -0.1962 0.2418 6.8560 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). 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 REAL300013493691.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:09:45 Heat of formation + Delta-G solvation = 209.080695 kcal Electronic energy + Delta-G solvation = -30351.352235 eV Core-core repulsion = 24844.313888 eV Total energy + Delta-G solvation = -5507.038348 eV No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 329.106 amu Computer time = 6.30 seconds Orbital eigenvalues (eV) -44.56093 -44.29395 -43.84139 -43.72636 -43.47703 -42.19981 -40.69682 -39.94576 -37.22356 -36.17622 -34.95486 -33.99144 -32.49994 -31.02750 -28.18728 -27.40606 -24.54373 -24.19970 -23.07568 -21.88907 -20.14614 -19.15950 -18.51501 -17.86140 -17.17660 -16.87219 -16.47107 -16.18149 -15.88852 -15.72114 -15.41298 -15.27450 -15.18214 -14.94760 -14.90364 -14.79260 -14.54421 -14.34558 -14.33415 -14.19589 -14.04053 -13.92583 -13.58040 -13.46012 -13.33723 -13.22181 -13.16853 -13.11306 -13.03764 -12.81284 -12.47185 -12.13727 -11.95907 -11.88983 -11.76154 -11.54787 -11.05833 -10.74020 -10.34501 -10.33267 -10.20313 -9.72184 -9.43400 -5.23188 -4.80128 -3.07841 -0.64579 -0.48852 1.17630 1.70914 2.11857 2.75675 2.90050 3.06920 3.22436 3.33321 3.66082 3.69115 3.80500 3.92776 4.13104 4.17917 4.40934 4.46123 4.67310 4.70434 4.72563 4.78706 4.81656 4.88443 4.93352 4.97249 5.05358 5.25691 5.29802 5.41232 5.43191 5.66616 6.75488 7.24267 8.06725 8.36498 Molecular weight = 329.11amu Principal moments of inertia in cm(-1) A = 0.025220 B = 0.002606 C = 0.002499 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1109.972605 B =10740.523565 C =11200.241846 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.117 4.117 2 C -0.137 4.137 3 C -0.115 4.115 4 C 0.188 3.812 5 N -0.711 5.711 6 C 0.706 3.294 7 O -0.599 6.599 8 N -0.662 5.662 9 C 0.231 3.769 10 C -0.106 4.106 11 C -0.011 4.011 12 C -0.123 4.123 13 C 0.375 3.625 14 F -0.077 7.077 15 F -0.203 7.203 16 F -0.120 7.120 17 F -0.208 7.208 18 F -0.262 7.262 19 C -0.152 4.152 20 C 0.481 3.519 21 O -0.734 6.734 22 O -0.737 6.737 23 H 0.049 0.951 24 H 0.035 0.965 25 H 0.096 0.904 26 H 0.097 0.903 27 H 0.039 0.961 28 H 0.048 0.952 29 H 0.043 0.957 30 H 0.050 0.950 31 H 0.415 0.585 32 H 0.435 0.565 33 H 0.177 0.823 34 H 0.228 0.772 35 H 0.192 0.808 36 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.183 6.753 23.615 24.591 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 -0.174 4.174 2 C -0.140 4.140 3 C -0.173 4.173 4 C 0.064 3.936 5 N -0.367 5.367 6 C 0.407 3.593 7 O -0.477 6.477 8 N -0.312 5.312 9 C 0.133 3.867 10 C -0.126 4.126 11 C -0.028 4.028 12 C -0.141 4.141 13 C 0.369 3.631 14 F -0.077 7.077 15 F -0.202 7.202 16 F -0.119 7.119 17 F -0.206 7.206 18 F -0.260 7.260 19 C -0.172 4.172 20 C 0.319 3.681 21 O -0.652 6.652 22 O -0.655 6.655 23 H 0.068 0.932 24 H 0.054 0.946 25 H 0.115 0.885 26 H 0.116 0.884 27 H 0.058 0.942 28 H 0.067 0.933 29 H 0.062 0.938 30 H 0.068 0.932 31 H 0.254 0.746 32 H 0.276 0.724 33 H 0.195 0.805 34 H 0.244 0.756 35 H 0.209 0.791 36 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges 1.936 5.709 23.165 23.937 hybrid contribution -1.797 0.742 0.508 2.010 sum 0.138 6.452 23.673 24.537 Atomic orbital electron populations 1.21582 0.91914 1.01197 1.02708 1.21652 0.98646 0.98435 0.95286 1.21573 1.00115 0.92846 1.02728 1.20571 0.97749 0.94269 0.81029 1.45006 1.55290 1.33280 1.03106 1.15844 0.80331 0.82427 0.80706 1.90950 1.42758 1.28354 1.85652 1.42357 1.59414 1.28170 1.01230 1.16871 0.89848 0.97255 0.82757 1.22257 0.95671 0.95652 0.98989 1.21813 0.97877 0.96181 0.86950 1.22230 0.86262 1.00263 1.05345 1.26755 0.66209 1.06845 0.63300 1.99963 1.67409 1.68138 1.72190 1.99916 1.73488 1.61442 1.85342 1.99948 1.54043 1.95351 1.62547 1.99931 1.68487 1.75586 1.76596 1.99928 1.92613 1.49994 1.83480 1.21243 1.03255 1.06149 0.86563 1.19026 0.78659 0.82471 0.87914 1.90583 1.68764 1.74199 1.31667 1.90609 1.49029 1.34845 1.91034 0.93213 0.94570 0.88539 0.88439 0.94187 0.93292 0.93829 0.93204 0.74620 0.72429 0.80549 0.75617 0.79128 0.79478 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 117. 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 -0.12 -4.02 8.21 71.98 0.59 -3.43 16 2 C -0.14 -5.70 0.70 -52.93 -0.04 -5.74 16 3 C -0.12 -3.86 8.21 71.98 0.59 -3.27 16 4 C 0.19 6.98 3.85 86.38 0.33 7.31 16 5 N -0.71 -16.09 4.96 -478.54 -2.37 -18.47 16 6 C 0.71 14.99 8.41 179.06 1.51 16.49 16 7 O -0.60 -17.37 13.79 -3.99 -0.06 -17.43 16 8 N -0.66 -7.38 5.34 -317.19 -1.69 -9.08 16 9 C 0.23 2.53 6.29 38.15 0.24 2.77 16 10 C -0.11 -0.98 8.69 22.39 0.19 -0.79 16 11 C -0.01 -0.04 10.04 22.25 0.22 0.18 16 12 C -0.12 -1.07 8.62 22.29 0.19 -0.88 16 13 C 0.37 5.94 4.82 22.25 0.11 6.05 16 14 F -0.08 -2.65 16.65 44.97 0.75 -1.90 16 15 F -0.20 -6.07 15.31 44.97 0.69 -5.38 16 16 F -0.12 -3.18 15.29 44.97 0.69 -2.49 16 17 F -0.21 -5.65 15.30 44.97 0.69 -4.96 16 18 F -0.26 -8.23 15.33 44.97 0.69 -7.54 16 19 C -0.15 -1.83 8.54 22.39 0.19 -1.64 16 20 C 0.48 29.52 6.72 71.23 0.48 29.99 16 21 O -0.73 -50.29 17.67 19.05 0.34 -49.96 16 22 O -0.74 -50.80 16.88 19.04 0.32 -50.48 16 23 H 0.05 1.84 8.09 -2.39 -0.02 1.82 16 24 H 0.04 1.32 8.14 -2.39 -0.02 1.31 16 25 H 0.10 2.16 6.86 -2.39 -0.02 2.14 16 26 H 0.10 2.07 6.86 -2.39 -0.02 2.05 16 27 H 0.04 1.40 8.14 -2.39 -0.02 1.38 16 28 H 0.05 1.78 8.09 -2.39 -0.02 1.76 16 29 H 0.04 1.87 8.10 -2.39 -0.02 1.85 16 30 H 0.05 2.08 8.10 -2.39 -0.02 2.06 16 31 H 0.42 6.17 6.18 -92.71 -0.57 5.60 16 32 H 0.43 1.63 8.84 -92.71 -0.82 0.81 16 33 H 0.18 2.15 6.24 -2.91 -0.02 2.13 16 34 H 0.23 -1.05 8.06 -2.91 -0.02 -1.08 16 35 H 0.19 1.33 7.39 -2.91 -0.02 1.30 16 36 H 0.19 2.02 7.39 -2.91 -0.02 2.00 16 Total: -1.00 -98.50 326.10 3.02 -95.48 By element: Atomic # 1 Polarization: 26.76 SS G_CDS: -1.63 Total: 25.13 kcal Atomic # 6 Polarization: 42.46 SS G_CDS: 4.61 Total: 47.07 kcal Atomic # 7 Polarization: -23.47 SS G_CDS: -4.07 Total: -27.54 kcal Atomic # 8 Polarization: -118.47 SS G_CDS: 0.60 Total: -117.87 kcal Atomic # 9 Polarization: -25.77 SS G_CDS: 3.50 Total: -22.27 kcal Total: -98.50 3.02 -95.48 kcal The number of atoms in the molecule is 36 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. REAL300013493691.mol2 37 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 304.559 kcal (2) G-P(sol) polarization free energy of solvation -98.498 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 206.061 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.020 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -95.478 kcal (6) G-S(sol) free energy of system = (1) + (5) 209.081 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.31 seconds