Wall clock time and date at job start Tue Jan 14 2020 10:52:26 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= -2 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.22360 * 1 3 3 O 1.22376 * 120.00060 * 2 1 4 4 C 1.46845 * 120.00131 * 179.73012 * 2 1 3 5 5 C 1.35814 * 119.99717 * 359.20809 * 4 2 1 6 6 C 1.48360 * 119.99962 * 358.77561 * 5 4 2 7 7 O 1.22189 * 119.99825 * 92.70692 * 6 5 4 8 8 O 1.22184 * 120.00278 * 272.70136 * 6 5 4 9 9 C 1.47673 * 119.99703 * 178.77701 * 5 4 2 10 10 C 1.39772 * 120.15773 * 295.27499 * 9 5 4 11 11 C 1.37884 * 119.83647 * 180.02562 * 10 9 5 12 12 C 1.38423 * 120.16099 * 0.02562 * 11 10 9 13 Xx 1.81005 * 119.83933 * 179.97438 * 12 11 10 14 13 F 9.88420 * 113.13870 * 180.52683 * 2 1 3 15 14 F 1.60999 * 89.99883 * 135.00426 * 13 12 11 16 15 F 1.61002 * 89.99941 * 315.00133 * 13 12 11 17 16 F 1.61003 * 89.99752 * 225.00136 * 13 12 11 18 17 F 1.60999 * 89.99765 * 45.00135 * 13 12 11 19 18 C 1.38422 * 120.32234 * 359.95837 * 12 11 10 20 19 C 1.37892 * 120.16335 * 359.76228 * 19 12 11 21 20 H 1.08005 * 120.00065 * 179.21552 * 4 2 1 22 21 H 1.07996 * 120.08403 * 359.97438 * 10 9 5 23 22 H 1.07997 * 119.92363 * 180.02562 * 11 10 9 24 23 H 1.08000 * 119.91897 * 179.97438 * 19 12 11 25 24 H 1.08000 * 120.08128 * 180.02562 * 20 19 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 1.2236 0.0000 0.0000 3 8 1.8355 1.0598 0.0000 4 6 1.9579 -1.2717 0.0060 5 6 1.2789 -2.4477 0.0278 6 6 -0.2041 -2.4473 0.0730 7 8 -0.8469 -2.4982 -0.9649 8 8 -0.7825 -2.3963 1.1480 9 6 2.0167 -3.7267 0.0065 10 6 2.7809 -4.0780 -1.1098 11 6 3.4668 -5.2741 -1.1228 12 6 3.3993 -6.1264 -0.0341 13 9 5.1077 -9.0887 -0.0836 14 9 4.8188 -7.4228 1.4398 15 9 3.7861 -7.9666 -1.5613 16 9 3.0063 -8.4511 0.5224 17 9 5.5986 -6.9383 -0.6439 18 6 2.6447 -5.7850 1.0750 19 6 1.9581 -4.5895 1.1046 20 1 3.0378 -1.2718 -0.0068 21 1 2.8335 -3.4147 -1.9604 22 1 4.0580 -5.5468 -1.9844 23 1 2.5963 -6.4550 1.9206 24 1 1.3701 -4.3242 1.9708 RHF calculation, no. of doubly occupied orbitals= 53 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) 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 CHARGE=-2 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300012108172.mol2 25 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 10:52:26 Heat of formation + Delta-G solvation = 185.556800 kcal Electronic energy + Delta-G solvation = -23856.696227 eV Core-core repulsion = 18823.925131 eV Total energy + Delta-G solvation = -5032.771097 eV No. of doubly occupied orbitals = 53 Molecular weight (most abundant/longest-lived isotopes) = 284.029 amu Computer time = 5.69 seconds Orbital eigenvalues (eV) -42.08079 -42.01443 -41.46101 -41.33948 -41.16630 -38.74134 -36.02559 -34.82375 -31.78528 -30.75138 -30.62644 -30.55479 -27.80929 -22.46278 -22.00314 -20.10662 -17.60427 -15.89815 -14.59662 -14.38910 -14.08956 -13.20670 -13.09969 -12.95108 -12.79442 -12.50090 -12.46948 -12.10065 -11.91997 -11.83379 -11.73387 -11.57243 -11.46954 -11.18450 -11.06332 -11.01440 -10.98604 -10.85779 -10.79785 -10.58521 -10.08183 -9.99943 -9.71841 -8.72615 -8.63184 -8.46051 -6.76785 -6.15986 -6.10110 -6.03165 -5.95491 -5.82580 -5.57751 -2.86757 -2.48772 -0.87455 1.53739 1.76763 3.84649 4.30970 4.94223 5.23310 5.63593 5.75490 5.94022 6.21001 6.48604 6.69233 6.80413 7.09227 7.27413 7.39663 7.55288 7.73990 8.21614 8.69956 9.02791 11.88925 12.07431 12.40914 12.46479 Molecular weight = 284.03amu Principal moments of inertia in cm(-1) A = 0.029963 B = 0.004656 C = 0.004454 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 934.250739 B = 6012.689907 C = 6285.586367 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.637 6.637 2 C 0.502 3.498 3 O -0.721 6.721 4 C -0.158 4.158 5 C -0.157 4.157 6 C 0.574 3.426 7 O -0.682 6.682 8 O -0.681 6.681 9 C 0.039 3.961 10 C -0.073 4.073 11 C -0.103 4.103 12 C 0.340 3.660 13 F -0.061 7.061 14 F -0.248 7.248 15 F -0.220 7.220 16 F -0.138 7.138 17 F -0.201 7.201 18 C -0.103 4.103 19 C -0.064 4.064 20 H 0.089 0.911 21 H 0.176 0.824 22 H 0.173 0.827 23 H 0.172 0.828 24 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.273 -21.817 -0.249 26.633 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 -0.549 6.549 2 C 0.338 3.662 3 O -0.641 6.641 4 C -0.178 4.178 5 C -0.160 4.160 6 C 0.408 3.592 7 O -0.598 6.598 8 O -0.597 6.597 9 C 0.039 3.961 10 C -0.091 4.091 11 C -0.121 4.121 12 C 0.334 3.666 13 F -0.061 7.061 14 F -0.246 7.246 15 F -0.218 7.218 16 F -0.136 7.136 17 F -0.200 7.200 18 C -0.120 4.120 19 C -0.082 4.082 20 H 0.107 0.893 21 H 0.193 0.807 22 H 0.190 0.810 23 H 0.189 0.811 24 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 14.600 -21.463 -0.239 25.959 hybrid contribution 1.488 -1.486 -0.051 2.103 sum 16.087 -22.949 -0.290 28.027 Atomic orbital electron populations 1.90873 1.16584 1.89385 1.58089 1.16810 0.86630 0.85012 0.77774 1.90638 1.74312 1.34321 1.64862 1.25701 0.98164 0.97622 0.96343 1.23790 1.02014 0.88545 1.01655 1.16032 0.81925 0.74764 0.86473 1.90614 1.65730 1.63311 1.40131 1.90605 1.69753 1.63144 1.36182 1.20130 0.88921 0.95915 0.91163 1.21804 0.95182 0.91647 1.00466 1.21646 1.01751 0.89737 0.98935 1.27078 0.87541 0.54281 0.97687 1.99960 1.99936 1.07346 1.98816 1.99921 1.69768 1.78091 1.76796 1.99925 1.88541 1.95571 1.37720 1.99953 1.93901 1.94289 1.25502 1.99917 1.97007 1.24678 1.98378 1.21726 0.95631 0.96674 0.98007 1.21867 0.97834 0.87516 1.00971 0.89260 0.80715 0.81016 0.81073 0.80024 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 254. 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 -0.64 -35.19 14.81 -27.97 -0.41 -35.61 14 2 C 0.50 25.49 7.97 34.21 0.27 25.76 14 3 O -0.72 -36.90 18.01 -20.61 -0.37 -37.27 14 4 C -0.16 -6.82 9.81 -36.97 -0.36 -7.19 14 5 C -0.16 -6.59 5.32 -102.75 -0.55 -7.13 14 6 C 0.57 28.42 4.81 34.90 0.17 28.59 14 7 O -0.68 -35.62 17.87 -24.73 -0.44 -36.07 14 8 O -0.68 -35.24 17.77 -25.32 -0.45 -35.69 14 9 C 0.04 1.30 5.34 -104.90 -0.56 0.74 14 10 C -0.07 -2.07 9.73 -39.14 -0.38 -2.45 14 11 C -0.10 -2.64 8.60 -39.64 -0.34 -2.99 14 12 C 0.34 9.17 4.83 -39.45 -0.19 8.98 14 13 F -0.06 -1.80 16.66 2.25 0.04 -1.76 14 14 F -0.25 -7.33 15.29 2.25 0.03 -7.29 14 15 F -0.22 -6.46 15.30 2.25 0.03 -6.43 14 16 F -0.14 -3.96 15.30 2.25 0.03 -3.93 14 17 F -0.20 -5.90 15.29 2.25 0.03 -5.87 14 18 C -0.10 -2.67 8.60 -39.64 -0.34 -3.02 14 19 C -0.06 -1.88 9.78 -39.14 -0.38 -2.26 14 20 H 0.09 3.41 8.06 -52.48 -0.42 2.98 14 21 H 0.18 4.69 8.06 -52.49 -0.42 4.26 14 22 H 0.17 4.00 7.38 -52.49 -0.39 3.61 14 23 H 0.17 4.04 7.38 -52.49 -0.39 3.65 14 24 H 0.18 5.30 8.06 -52.49 -0.42 4.87 14 LS Contribution 260.02 15.07 3.92 3.92 Total: -2.00 -105.27 260.02 -2.29 -107.56 By element: Atomic # 1 Polarization: 21.42 SS G_CDS: -2.04 Total: 19.38 kcal Atomic # 6 Polarization: 41.71 SS G_CDS: -2.66 Total: 39.04 kcal Atomic # 8 Polarization: -142.95 SS G_CDS: -1.68 Total: -144.63 kcal Atomic # 9 Polarization: -25.45 SS G_CDS: 0.18 Total: -25.27 kcal Total LS contribution 3.92 Total: 3.92 kcal Total: -105.27 -2.29 -107.56 kcal The number of atoms in the molecule is 24 The average number of expansion shells was 14.00 The maximum number of expansion shells was 14 The minimum number of expansion shells was 14 **** 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. REAL300012108172.mol2 25 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 293.120 kcal (2) G-P(sol) polarization free energy of solvation -105.273 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 187.847 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.290 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.564 kcal (6) G-S(sol) free energy of system = (1) + (5) 185.557 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.69 seconds