Wall clock time and date at job start Mon Jan 13 2020 17:32:00 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 1.21921 * 1 3 3 O 1.21924 * 120.00001 * 2 1 4 4 C 1.50699 * 120.00353 * 179.73011 * 2 1 3 5 5 C 1.53004 * 109.47002 * 359.97438 * 4 2 1 6 6 C 1.50704 * 109.46908 * 180.02562 * 5 4 2 7 7 O 1.21288 * 120.00041 * 359.97438 * 6 5 4 8 8 N 1.34775 * 119.99700 * 180.02562 * 6 5 4 9 9 C 1.39925 * 119.99878 * 175.35726 * 8 6 5 10 10 C 1.38847 * 120.06818 * 35.33787 * 9 8 6 11 11 C 1.38136 * 119.92843 * 180.02562 * 10 9 8 12 12 C 1.38262 * 120.06857 * 0.02562 * 11 10 9 13 13 C 1.38299 * 120.14164 * 0.02562 * 12 11 10 14 Xx 1.81004 * 119.96293 * 180.02562 * 13 12 11 15 14 F 8.96540 * 150.43095 * 216.38868 * 5 1 2 16 15 F 1.61002 * 89.99939 * 314.99722 * 14 13 12 17 16 F 1.60994 * 90.00087 * 134.99963 * 14 13 12 18 17 F 1.60997 * 90.00161 * 44.99670 * 14 13 12 19 18 F 1.61004 * 89.99866 * 224.99930 * 14 13 12 20 19 C 1.38094 * 120.07050 * 359.67469 * 13 12 11 21 20 H 1.08994 * 109.47686 * 119.99980 * 4 2 1 22 21 H 1.09009 * 109.46785 * 239.99830 * 4 2 1 23 22 H 1.09002 * 109.47221 * 300.00173 * 5 4 2 24 23 H 1.08995 * 109.46805 * 60.00078 * 5 4 2 25 24 H 0.97000 * 120.00141 * 355.36096 * 8 6 5 26 25 H 1.07996 * 120.03713 * 359.97438 * 10 9 8 27 26 H 1.08003 * 119.96787 * 179.97438 * 11 10 9 28 27 H 1.08000 * 119.92423 * 179.97438 * 12 11 10 29 28 H 1.08002 * 120.03328 * 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 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 0.9786 -2.4680 0.0123 6 6 1.7322 -3.7731 0.0191 7 8 2.9451 -3.7730 0.0185 8 7 1.0583 -4.9403 0.0247 9 6 1.7546 -6.1505 -0.0671 10 6 2.9968 -6.2861 0.5383 11 6 3.6819 -7.4820 0.4454 12 6 3.1321 -8.5431 -0.2500 13 6 1.8956 -8.4108 -0.8550 14 9 0.5419 -11.0424 -2.5698 15 9 2.6010 -10.0712 -2.4717 16 9 -0.2407 -9.5353 -1.0554 17 9 1.5904 -10.7964 -0.5646 18 9 0.7699 -8.8101 -2.9625 19 6 1.2029 -7.2199 -0.7606 20 1 2.5994 -1.3670 -0.8835 21 1 2.5995 -1.3585 0.8965 22 1 0.3522 -2.4059 0.9022 23 1 0.3516 -2.4146 -0.8777 24 1 0.0907 -4.9413 0.0923 25 1 3.4272 -5.4573 1.0805 26 1 4.6483 -7.5880 0.9157 27 1 3.6700 -9.4769 -0.3215 28 1 0.2374 -7.1172 -1.2336 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674680.mol2 29 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 17:32:00 Heat of formation + Delta-G solvation = 194.372065 kcal Electronic energy + Delta-G solvation = -24212.832547 eV Core-core repulsion = 19237.195153 eV Total energy + Delta-G solvation = -4975.637394 eV No. of doubly occupied orbitals = 54 Molecular weight (most abundant/longest-lived isotopes) = 286.064 amu Computer time = 23.49 seconds Orbital eigenvalues (eV) -44.33092 -44.18691 -44.13315 -44.03764 -43.47401 -42.14444 -40.30039 -39.49240 -36.28666 -35.01768 -33.65977 -32.54079 -31.18571 -26.76116 -24.25951 -23.79857 -21.50940 -20.02166 -19.06901 -18.19009 -17.84563 -17.25712 -16.66537 -16.22451 -15.81362 -15.70575 -15.45400 -15.19906 -15.18139 -14.94643 -14.72108 -14.63152 -14.29989 -14.12179 -14.10001 -13.98844 -13.88242 -13.85006 -13.61643 -13.56115 -13.52528 -13.26002 -12.74883 -12.24130 -12.04838 -12.03749 -11.85301 -11.35647 -11.24007 -10.77378 -10.37098 -10.28639 -9.88114 -9.61662 -5.20433 -4.74695 -3.17706 -0.69929 -0.54410 1.23773 1.54172 1.99100 2.80107 3.02636 3.12196 3.26589 3.41753 3.63491 3.75798 4.04528 4.16804 4.26728 4.41329 4.46817 4.67921 4.77354 4.84691 4.87983 5.04405 5.14260 5.23358 6.02295 6.77404 8.00283 8.29326 Molecular weight = 286.06amu Principal moments of inertia in cm(-1) A = 0.031675 B = 0.003708 C = 0.003506 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 883.774816 B = 7549.841493 C = 7985.526835 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.725 6.725 2 C 0.465 3.535 3 O -0.750 6.750 4 C -0.149 4.149 5 C -0.106 4.106 6 C 0.536 3.464 7 O -0.532 6.532 8 N -0.656 5.656 9 C 0.211 3.789 10 C -0.107 4.107 11 C -0.005 4.005 12 C -0.117 4.117 13 C 0.351 3.649 14 F -0.221 7.221 15 F -0.151 7.151 16 F -0.168 7.168 17 F -0.155 7.155 18 F -0.165 7.165 19 C -0.152 4.152 20 H 0.072 0.928 21 H 0.078 0.922 22 H 0.111 0.889 23 H 0.105 0.895 24 H 0.438 0.562 25 H 0.181 0.819 26 H 0.232 0.768 27 H 0.195 0.805 28 H 0.184 0.816 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.368 -22.615 4.551 23.932 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 -0.643 6.643 2 C 0.305 3.695 3 O -0.670 6.670 4 C -0.189 4.189 5 C -0.146 4.146 6 C 0.326 3.674 7 O -0.407 6.407 8 N -0.303 5.303 9 C 0.114 3.886 10 C -0.127 4.127 11 C -0.022 4.022 12 C -0.136 4.136 13 C 0.345 3.655 14 F -0.221 7.221 15 F -0.150 7.150 16 F -0.167 7.167 17 F -0.153 7.153 18 F -0.164 7.164 19 C -0.172 4.172 20 H 0.091 0.909 21 H 0.097 0.903 22 H 0.129 0.871 23 H 0.123 0.877 24 H 0.279 0.721 25 H 0.198 0.802 26 H 0.249 0.751 27 H 0.212 0.788 28 H 0.201 0.799 Dipole moment (debyes) X Y Z Total from point charges 6.986 -22.109 4.562 23.631 hybrid contribution -1.369 -0.958 -1.025 1.960 sum 5.617 -23.067 3.536 24.003 Atomic orbital electron populations 1.90567 1.19393 1.91632 1.62738 1.19349 0.86414 0.88635 0.75069 1.90603 1.74703 1.37830 1.63837 1.21938 0.98858 0.94989 1.03120 1.21254 0.98463 0.88348 1.06527 1.21048 0.87900 0.85140 0.73286 1.90677 1.14809 1.87303 1.47903 1.43614 1.12654 1.02052 1.72001 1.17345 0.93522 0.83961 0.93758 1.22271 0.93012 1.00205 0.97206 1.21883 1.00812 0.85861 0.93679 1.22268 0.90896 1.04611 0.95786 1.27196 0.87554 0.59123 0.91584 2.00000 1.48972 1.76737 1.96368 1.99920 1.23732 1.93473 1.97837 1.99919 1.49936 1.68126 1.98706 1.99917 1.55407 1.83330 1.76663 1.99920 1.74031 1.51589 1.90859 1.21270 1.06348 0.87161 1.02393 0.90950 0.90349 0.87067 0.87695 0.72117 0.80231 0.75129 0.78791 0.79869 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 943. 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 -0.73 -47.50 16.88 19.05 0.32 -47.18 15 2 C 0.47 28.81 8.05 71.24 0.57 29.38 15 3 O -0.75 -53.38 18.00 19.04 0.34 -53.04 15 4 C -0.15 -6.56 5.07 29.85 0.15 -6.41 15 5 C -0.11 -3.30 4.99 29.85 0.15 -3.15 15 6 C 0.54 12.26 7.67 87.66 0.67 12.94 15 7 O -0.53 -14.40 13.44 -3.05 -0.04 -14.44 15 8 N -0.66 -9.10 5.34 -303.51 -1.62 -10.72 15 9 C 0.21 2.53 6.29 38.15 0.24 2.77 15 10 C -0.11 -0.93 8.70 22.39 0.19 -0.74 15 11 C -0.01 -0.01 10.04 22.25 0.22 0.21 15 12 C -0.12 -0.92 8.62 22.29 0.19 -0.73 15 13 C 0.35 5.65 4.82 22.25 0.11 5.76 15 14 F -0.22 -8.69 16.66 44.97 0.75 -7.94 15 15 F -0.15 -4.38 15.31 44.97 0.69 -3.70 15 16 F -0.17 -5.10 15.29 44.97 0.69 -4.41 15 17 F -0.15 -4.36 15.31 44.97 0.69 -3.67 15 18 F -0.17 -5.23 15.32 44.97 0.69 -4.54 15 19 C -0.15 -2.02 8.54 22.39 0.19 -1.83 15 20 H 0.07 3.11 8.10 -2.39 -0.02 3.09 15 21 H 0.08 3.28 8.10 -2.38 -0.02 3.26 15 22 H 0.11 3.27 8.10 -2.39 -0.02 3.26 15 23 H 0.10 3.24 8.10 -2.39 -0.02 3.22 15 24 H 0.44 3.70 8.82 -92.71 -0.82 2.88 15 25 H 0.18 1.87 6.24 -2.91 -0.02 1.86 15 26 H 0.23 -1.51 8.06 -2.91 -0.02 -1.53 15 27 H 0.20 1.02 7.39 -2.91 -0.02 1.00 15 28 H 0.18 2.40 7.39 -2.91 -0.02 2.38 15 Total: -1.00 -96.26 274.64 4.22 -92.04 By element: Atomic # 1 Polarization: 20.38 SS G_CDS: -0.98 Total: 19.40 kcal Atomic # 6 Polarization: 35.50 SS G_CDS: 2.70 Total: 38.19 kcal Atomic # 7 Polarization: -9.10 SS G_CDS: -1.62 Total: -10.72 kcal Atomic # 8 Polarization: -115.28 SS G_CDS: 0.62 Total: -114.66 kcal Atomic # 9 Polarization: -27.76 SS G_CDS: 3.50 Total: -24.26 kcal Total: -96.26 4.22 -92.04 kcal The number of atoms in the molecule is 28 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300000674680.mol2 29 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 286.415 kcal (2) G-P(sol) polarization free energy of solvation -96.265 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 190.150 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.222 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.043 kcal (6) G-S(sol) free energy of system = (1) + (5) 194.372 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 23.49 seconds