Wall clock time and date at job start Tue Jan 14 2020 12:04:19 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 C 1.53779 * 113.61742 * 52.49689 * 4 2 1 6 6 C 1.53783 * 87.08346 * 139.98543 * 5 4 2 7 7 N 1.46493 * 113.61491 * 220.02210 * 6 5 4 8 8 C 1.39677 * 120.00138 * 204.99333 * 7 6 5 9 9 C 1.38893 * 120.07433 * 0.28704 * 8 7 6 10 10 C 1.38120 * 119.92730 * 179.97438 * 9 8 7 11 11 C 1.38261 * 120.07382 * 359.97438 * 10 9 8 12 12 C 1.38307 * 120.15248 * 0.02576 * 11 10 9 13 Xx 1.80997 * 119.96409 * 180.02562 * 12 11 10 14 13 F 9.08327 * 144.29534 * 291.03586 * 5 1 2 15 14 F 1.60998 * 89.99843 * 314.99796 * 13 12 11 16 15 F 1.60998 * 90.00156 * 134.99796 * 13 12 11 17 16 F 1.60997 * 90.00190 * 44.99628 * 13 12 11 18 17 F 1.60997 * 89.99810 * 224.99628 * 13 12 11 19 18 C 1.38085 * 120.07279 * 359.69706 * 12 11 10 20 19 C 1.53783 * 113.62054 * 150.00065 * 4 2 1 21 20 H 1.09008 * 112.84690 * 281.19342 * 4 2 1 22 21 H 1.08999 * 113.61749 * 254.53878 * 5 4 2 23 22 H 1.09005 * 113.60936 * 25.43582 * 5 4 2 24 23 H 1.08995 * 113.61183 * 89.19999 * 6 5 4 25 24 H 0.97008 * 120.00378 * 25.00449 * 7 6 5 26 25 H 1.08006 * 120.03298 * 359.94642 * 9 8 7 27 26 H 1.08000 * 119.96126 * 179.97438 * 10 9 8 28 27 H 1.08001 * 119.92250 * 179.97438 * 11 10 9 29 28 H 1.07998 * 120.03809 * 180.02562 * 19 12 11 30 29 H 1.09006 * 113.60835 * 334.56441 * 20 4 2 31 30 H 1.09001 * 113.61475 * 105.46505 * 20 4 2 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3050 0.0061 5 6 1.5381 -2.2727 -1.1071 6 6 3.0260 -2.6226 -1.2759 7 7 3.4362 -2.7835 -2.6730 8 6 4.5409 -3.5774 -2.9896 9 6 5.2482 -4.2197 -1.9815 10 6 6.3398 -5.0045 -2.2980 11 6 6.7285 -5.1513 -3.6167 12 6 6.0266 -4.5131 -4.6231 13 9 6.9975 -4.8817 -7.8816 14 9 8.0739 -4.4805 -5.9175 15 9 5.0050 -4.9384 -6.7780 16 9 6.7109 -6.2935 -6.1165 17 9 6.3679 -3.1254 -6.5790 18 6 4.9308 -3.7317 -4.3142 19 6 3.3376 -1.2317 -0.6987 20 1 2.0156 -1.7644 0.9938 21 1 0.9316 -3.1050 -0.7500 22 1 1.1056 -1.7741 -1.9746 23 1 3.3561 -3.4444 -0.6405 24 1 2.9406 -2.3386 -3.3784 25 1 4.9450 -4.1054 -0.9512 26 1 6.8904 -5.5039 -1.5146 27 1 7.5828 -5.7652 -3.8614 28 1 4.3828 -3.2339 -5.1005 29 1 3.3971 -0.4485 -1.4546 30 1 4.1839 -1.2235 -0.0118 RHF calculation, no. of doubly occupied orbitals= 54 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 REAL300014426679.mol2 31 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 12:04:19 Heat of formation + Delta-G solvation = 257.890164 kcal Electronic energy + Delta-G solvation = -24173.600700 eV Core-core repulsion = 19363.862231 eV Total energy + Delta-G solvation = -4809.738469 eV No. of doubly occupied orbitals = 54 Molecular weight (most abundant/longest-lived isotopes) = 284.080 amu Computer time = 4.44 seconds Orbital eigenvalues (eV) -43.39628 -43.02664 -42.82290 -42.76023 -42.32673 -41.98304 -40.63264 -38.67864 -36.09769 -34.89897 -32.75368 -30.97379 -26.90940 -26.70177 -24.58610 -23.50037 -21.42721 -19.97624 -18.91662 -18.15916 -17.70013 -16.68151 -16.48384 -15.97218 -15.63614 -15.51957 -15.40625 -14.92042 -14.45525 -14.11317 -13.96141 -13.80936 -13.54917 -13.48022 -13.38267 -13.13483 -13.07194 -12.92139 -12.80117 -12.73880 -12.37239 -12.34174 -12.18669 -12.09378 -11.89923 -11.55473 -11.27684 -11.04887 -10.97221 -10.62626 -10.36590 -10.26256 -9.46632 -8.85040 -5.08831 -4.19236 -2.65263 -0.68790 -0.48785 1.18326 1.69179 2.58690 2.82580 2.87879 3.04658 3.17758 3.29231 3.34274 3.49183 3.81389 3.91499 4.03191 4.20922 4.33924 4.56786 4.60273 4.66849 4.74218 4.75611 4.84208 4.97835 5.07529 5.09017 5.44699 5.56150 8.10302 8.35854 Molecular weight = 284.08amu Principal moments of inertia in cm(-1) A = 0.030354 B = 0.003874 C = 0.003711 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 922.231922 B = 7225.326428 C = 7543.486368 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.748 6.748 2 C 0.466 3.534 3 O -0.743 6.743 4 C -0.181 4.181 5 C -0.118 4.118 6 C 0.120 3.880 7 N -0.572 5.572 8 C 0.325 3.675 9 C -0.077 4.077 10 C -0.008 4.008 11 C -0.022 4.022 12 C 0.397 3.603 13 F -0.158 7.158 14 F -0.311 7.311 15 F -0.316 7.316 16 F -0.389 7.389 17 F -0.297 7.297 18 C -0.214 4.214 19 C -0.119 4.119 20 H 0.124 0.876 21 H 0.108 0.892 22 H 0.064 0.936 23 H 0.203 0.797 24 H 0.430 0.570 25 H 0.240 0.760 26 H 0.259 0.741 27 H 0.192 0.808 28 H 0.171 0.829 29 H 0.061 0.939 30 H 0.113 0.887 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.326 -15.568 10.238 20.836 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 -0.667 6.667 2 C 0.306 3.694 3 O -0.661 6.661 4 C -0.202 4.202 5 C -0.156 4.156 6 C 0.018 3.982 7 N -0.191 5.191 8 C 0.198 3.802 9 C -0.096 4.096 10 C -0.026 4.026 11 C -0.045 4.045 12 C 0.386 3.614 13 F -0.157 7.157 14 F -0.303 7.303 15 F -0.313 7.313 16 F -0.386 7.386 17 F -0.289 7.289 18 C -0.237 4.237 19 C -0.158 4.158 20 H 0.142 0.858 21 H 0.126 0.874 22 H 0.083 0.917 23 H 0.219 0.781 24 H 0.270 0.730 25 H 0.257 0.743 26 H 0.274 0.726 27 H 0.209 0.791 28 H 0.189 0.811 29 H 0.079 0.921 30 H 0.132 0.868 Dipole moment (debyes) X Y Z Total from point charges 9.064 -15.105 10.287 20.400 hybrid contribution -0.263 0.702 -2.643 2.748 sum 8.801 -14.403 7.644 18.530 Atomic orbital electron populations 1.90610 1.20843 1.91816 1.63420 1.19431 0.86023 0.89132 0.74804 1.90607 1.74410 1.37934 1.63197 1.23197 0.98254 0.97625 1.01079 1.23113 0.95252 0.99224 0.98047 1.23896 0.95286 1.00236 0.78813 1.46760 1.21600 1.38340 1.12362 1.18236 0.86031 0.87420 0.88528 1.22786 0.93288 0.91235 1.02325 1.22424 0.95241 0.95080 0.89868 1.23328 0.97193 0.94887 0.89064 1.26155 0.95214 0.98482 0.41547 1.99955 1.73670 1.89418 1.52706 1.99939 1.70661 1.85724 1.73971 1.99896 1.37367 1.98639 1.95446 1.99926 1.71868 1.96413 1.70369 1.99919 1.76378 1.65372 1.87182 1.21086 1.01404 1.03679 0.97502 1.23295 0.97557 0.95079 0.99840 0.85767 0.87387 0.91733 0.78083 0.73041 0.74348 0.72550 0.79142 0.81150 0.92069 0.86822 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 156. 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 -0.75 -47.80 17.88 19.05 0.34 -47.46 16 2 C 0.47 25.52 7.47 71.23 0.53 26.05 16 3 O -0.74 -46.88 17.42 19.04 0.33 -46.55 16 4 C -0.18 -5.48 4.23 -11.02 -0.05 -5.52 16 5 C -0.12 -2.27 7.29 31.12 0.23 -2.05 16 6 C 0.12 0.66 4.05 45.52 0.18 0.85 16 7 N -0.57 -2.36 5.53 -316.47 -1.75 -4.11 16 8 C 0.32 0.83 6.65 38.21 0.25 1.09 16 9 C -0.08 0.60 9.26 22.40 0.21 0.80 16 10 C -0.01 0.05 10.04 22.25 0.22 0.28 16 11 C -0.02 -0.21 8.62 22.29 0.19 -0.01 16 12 C 0.40 9.30 4.82 22.25 0.11 9.40 16 13 F -0.16 -9.21 16.66 44.97 0.75 -8.46 16 14 F -0.31 -14.68 15.30 44.97 0.69 -14.00 16 15 F -0.32 -15.70 15.30 44.97 0.69 -15.01 16 16 F -0.39 -18.95 15.31 44.97 0.69 -18.26 16 17 F -0.30 -14.61 15.31 44.97 0.69 -13.93 16 18 C -0.21 -3.27 8.47 22.40 0.19 -3.08 16 19 C -0.12 -2.22 7.10 31.12 0.22 -2.00 16 20 H 0.12 3.05 8.14 -2.38 -0.02 3.03 16 21 H 0.11 1.59 8.14 -2.39 -0.02 1.57 16 22 H 0.06 1.61 8.07 -2.38 -0.02 1.59 16 23 H 0.20 -1.55 6.13 -2.39 -0.01 -1.56 16 24 H 0.43 2.60 8.74 -92.70 -0.81 1.79 16 25 H 0.24 -4.33 6.05 -2.91 -0.02 -4.35 16 26 H 0.26 -4.88 8.06 -2.91 -0.02 -4.90 16 27 H 0.19 2.12 7.39 -2.91 -0.02 2.10 16 28 H 0.17 3.43 7.39 -2.91 -0.02 3.41 16 29 H 0.06 1.61 7.98 -2.38 -0.02 1.59 16 30 H 0.11 1.38 8.14 -2.39 -0.02 1.36 16 Total: -1.00 -140.03 280.94 3.71 -136.32 By element: Atomic # 1 Polarization: 6.64 SS G_CDS: -1.01 Total: 5.63 kcal Atomic # 6 Polarization: 23.52 SS G_CDS: 2.29 Total: 25.81 kcal Atomic # 7 Polarization: -2.36 SS G_CDS: -1.75 Total: -4.11 kcal Atomic # 8 Polarization: -94.68 SS G_CDS: 0.67 Total: -94.00 kcal Atomic # 9 Polarization: -73.15 SS G_CDS: 3.50 Total: -69.65 kcal Total: -140.03 3.71 -136.32 kcal The number of atoms in the molecule is 30 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. REAL300014426679.mol2 31 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 394.209 kcal (2) G-P(sol) polarization free energy of solvation -140.029 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 254.180 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.710 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -136.319 kcal (6) G-S(sol) free energy of system = (1) + (5) 257.890 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.44 seconds