Wall clock time and date at job start Mon Jan 13 2020 21:18:56 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 * 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 F 2 Xx 1.61002 * 1 3 2 F 1.60995 * 179.97438 * 2 1 4 3 F 1.60997 * 89.99692 * 0.44889 * 2 1 3 5 4 F 1.61004 * 90.00059 * 180.44894 * 2 1 3 6 5 F 1.60997 * 89.99820 * 90.44899 * 2 1 3 7 6 C 1.81000 * 89.99736 * 270.44929 * 2 1 3 8 7 C 1.38318 * 119.88412 * 315.26762 * 7 2 1 9 8 C 1.38014 * 120.12641 * 180.02562 * 8 7 2 10 9 C 1.39337 * 119.87725 * 359.97438 * 9 8 7 11 10 C 1.48406 * 120.11839 * 180.02562 * 10 9 8 12 11 C 1.39354 * 120.48429 * 0.27640 * 11 10 9 13 12 N 1.31769 * 120.85285 * 179.97438 * 12 11 10 14 13 C 1.31750 * 121.98320 * 0.02562 * 13 12 11 15 14 C 1.39358 * 120.86690 * 359.97438 * 14 13 12 16 15 C 1.48500 * 120.47736 * 179.97438 * 15 14 13 17 16 N 1.32842 * 126.66076 * 180.31478 * 16 15 14 18 17 N 1.28925 * 107.55578 * 179.97438 * 17 16 15 19 18 N 1.28738 * 109.10352 * 359.97438 * 18 17 16 20 19 N 1.28936 * 109.10545 * 359.72841 * 19 18 17 21 20 C 1.39488 * 119.05114 * 359.74512 * 15 14 13 22 21 C 1.39329 * 119.75700 * 359.97438 * 10 9 8 23 22 C 1.38016 * 119.88078 * 359.74978 * 22 10 9 24 23 H 1.08008 * 119.93458 * 0.02562 * 8 7 2 25 24 H 1.07998 * 120.06309 * 179.97438 * 9 8 7 26 25 H 1.08006 * 119.57111 * 359.95958 * 12 11 10 27 26 H 1.08001 * 119.56917 * 179.97438 * 14 13 12 28 27 H 1.07996 * 120.89938 * 179.97438 * 21 15 14 29 28 H 1.07998 * 120.05649 * 179.97438 * 22 10 9 30 29 H 1.08003 * 119.94149 * 180.02562 * 23 22 10 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 9 0.0000 0.0000 0.0000 2 9 3.2200 0.0007 0.0000 3 9 1.6099 -1.6099 -0.0126 4 9 1.6100 1.6100 0.0126 5 9 1.6100 0.0126 -1.6099 6 6 1.6099 -0.0142 1.8099 7 6 0.7579 0.8244 2.5057 8 6 0.7541 0.8181 3.8858 9 6 1.6103 -0.0356 4.5783 10 6 1.6102 -0.0472 6.0624 11 6 0.7529 0.7883 6.7758 12 7 0.7465 0.7835 8.0935 13 6 1.5408 -0.0015 8.7924 14 6 2.4289 -0.8679 8.1577 15 6 3.3208 -1.7485 8.9541 16 7 4.2125 -2.6115 8.4800 17 7 4.7801 -3.1781 9.4895 18 7 4.2789 -2.7032 10.5760 19 7 3.3868 -1.8210 10.2789 20 6 2.4646 -0.8995 6.7637 21 6 2.4657 -0.8790 3.8725 22 6 2.4572 -0.8686 2.4924 23 1 0.0944 1.4855 1.9678 24 1 0.0887 1.4736 4.4280 25 1 0.0854 1.4484 6.2418 26 1 1.5034 0.0268 9.8714 27 1 3.1414 -1.5592 6.2411 28 1 3.1316 -1.5424 4.4044 29 1 3.1195 -1.5222 1.9443 RHF calculation, no. of doubly occupied orbitals= 58 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) 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 CHARGE=-1 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 REAL300020064078.mol2 30 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 21:18:56 Heat of formation + Delta-G solvation = 484.349378 kcal Electronic energy + Delta-G solvation = -26672.377262 eV Core-core repulsion = 21606.988839 eV Total energy + Delta-G solvation = -5065.388423 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 316.062 amu Computer time = 24.55 seconds Orbital eigenvalues (eV) -43.11551 -42.96221 -42.91797 -42.82196 -42.48691 -41.47615 -40.90394 -39.47688 -33.94069 -33.12423 -32.29691 -31.04616 -29.72453 -28.77042 -24.81002 -24.42023 -22.90936 -22.16176 -20.67123 -20.21633 -17.93297 -16.94366 -16.65236 -15.71790 -15.44286 -15.21679 -14.76770 -14.74348 -14.48826 -14.09178 -13.84043 -13.77757 -13.49209 -13.23853 -13.18737 -12.99544 -12.91828 -12.88819 -12.72505 -12.65843 -12.62652 -12.51567 -12.34106 -12.21937 -11.88675 -11.14292 -10.95207 -10.64919 -10.61478 -10.28729 -10.11250 -10.05661 -9.66374 -9.29271 -8.92969 -8.81630 -8.78560 -7.70267 -4.03822 -3.53714 -2.45651 -0.41448 0.08056 1.05520 1.24554 2.53600 3.32694 3.56506 3.58199 3.68782 3.90026 4.02643 4.14737 4.33722 4.41523 4.53998 4.74425 4.77673 4.87800 4.92006 4.99251 5.10255 5.24645 5.42680 5.51143 5.63446 5.93562 6.18306 6.60388 7.02113 7.50855 7.53124 7.91447 8.12354 10.89887 Molecular weight = 316.06amu Principal moments of inertia in cm(-1) A = 0.023313 B = 0.003120 C = 0.002843 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1200.778128 B = 8971.236276 C = 9844.819935 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 F -0.170 7.170 2 F -0.163 7.163 3 F -0.165 7.165 4 F -0.168 7.168 5 F -0.145 7.145 6 C 0.356 3.644 7 C -0.100 4.100 8 C -0.067 4.067 9 C 0.005 3.995 10 C -0.127 4.127 11 C 0.105 3.895 12 N -0.478 5.478 13 C 0.133 3.867 14 C 0.007 3.993 15 C 0.073 3.927 16 N -0.367 5.367 17 N -0.182 5.182 18 N -0.182 5.182 19 N -0.363 5.363 20 C -0.040 4.040 21 C -0.062 4.062 22 C -0.098 4.098 23 H 0.180 0.820 24 H 0.179 0.821 25 H 0.157 0.843 26 H 0.170 0.830 27 H 0.147 0.853 28 H 0.182 0.818 29 H 0.181 0.819 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.420 8.346 -11.875 16.780 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 F -0.168 7.168 2 F -0.161 7.161 3 F -0.163 7.163 4 F -0.166 7.166 5 F -0.145 7.145 6 C 0.350 3.650 7 C -0.117 4.117 8 C -0.084 4.084 9 C 0.004 3.996 10 C -0.130 4.130 11 C -0.054 4.054 12 N -0.185 5.185 13 C -0.025 4.025 14 C 0.002 3.998 15 C -0.205 4.205 16 N -0.233 5.233 17 N -0.173 5.173 18 N -0.173 5.173 19 N -0.228 5.228 20 C -0.068 4.068 21 C -0.080 4.080 22 C -0.115 4.115 23 H 0.197 0.803 24 H 0.196 0.804 25 H 0.174 0.826 26 H 0.187 0.813 27 H 0.165 0.835 28 H 0.199 0.801 29 H 0.198 0.802 Dipole moment (debyes) X Y Z Total from point charges -8.270 8.197 -10.739 15.840 hybrid contribution 0.152 -0.138 -2.410 2.419 sum -8.118 8.059 -13.149 17.429 Atomic orbital electron populations 1.99918 1.40547 1.82445 1.93911 1.99921 1.39056 1.81223 1.95930 1.99921 1.81495 1.38937 1.95933 1.99919 1.82126 1.40710 1.93890 2.00000 1.57640 1.57704 1.99183 1.26894 1.03114 1.03097 0.31872 1.21605 0.99233 0.99521 0.91345 1.21394 0.99882 0.99834 0.87275 1.19192 0.93421 0.93457 0.93520 1.19259 1.01694 1.01787 0.90226 1.22786 0.96091 0.96198 0.90317 1.67721 1.21877 1.21307 1.07592 1.23109 0.89048 0.89177 1.01202 1.18551 0.94640 0.94735 0.91904 1.23471 1.03013 1.03534 0.90435 1.74846 1.10015 1.10582 1.27827 1.77990 1.23213 1.23083 0.93001 1.78008 1.07879 1.08355 1.23019 1.74889 1.17965 1.17647 1.12339 1.21708 0.95892 0.95730 0.93435 1.21588 0.99568 0.99618 0.87184 1.21680 0.99257 0.98997 0.91568 0.80297 0.80381 0.82609 0.81325 0.83527 0.80090 0.80157 Number of geometries 1 Number of calculations of the screened coulomb radii 10 The total number of SCF iterations 680. 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 F -0.17 -2.55 15.29 2.25 0.03 -2.52 15 2 F -0.16 -2.51 15.30 2.25 0.03 -2.48 15 3 F -0.16 -2.54 15.30 2.25 0.03 -2.51 15 4 F -0.17 -2.52 15.31 2.25 0.03 -2.49 15 5 F -0.15 -2.74 16.66 2.25 0.04 -2.70 15 6 C 0.36 3.22 4.83 -39.52 -0.19 3.03 15 7 C -0.10 -0.60 8.60 -39.63 -0.34 -0.94 15 8 C -0.07 -0.30 9.44 -39.25 -0.37 -0.67 15 9 C 0.00 0.03 5.88 -104.89 -0.62 -0.58 15 10 C -0.13 -1.27 5.89 -104.79 -0.62 -1.89 15 11 C 0.11 1.06 10.59 -17.16 -0.18 0.88 15 12 N -0.48 -6.51 10.33 -12.72 -0.13 -6.65 15 13 C 0.13 2.15 10.86 -17.17 -0.19 1.96 15 14 C 0.01 0.13 5.89 -104.78 -0.62 -0.48 15 15 C 0.07 1.76 7.95 -156.44 -1.24 0.51 15 16 N -0.37 -9.54 12.22 32.14 0.39 -9.15 15 17 N -0.18 -5.15 13.46 60.35 0.81 -4.34 15 18 N -0.18 -5.17 13.46 60.35 0.81 -4.36 15 19 N -0.36 -9.62 12.17 32.14 0.39 -9.22 15 20 C -0.04 -0.56 9.19 -38.62 -0.35 -0.91 15 21 C -0.06 -0.40 9.44 -39.26 -0.37 -0.77 15 22 C -0.10 -0.70 8.60 -39.63 -0.34 -1.04 15 23 H 0.18 0.88 7.38 -52.48 -0.39 0.50 15 24 H 0.18 0.25 6.23 -52.49 -0.33 -0.07 15 25 H 0.16 0.88 6.21 -52.48 -0.33 0.55 15 26 H 0.17 2.78 7.89 -52.49 -0.41 2.36 15 27 H 0.15 1.89 6.22 -52.49 -0.33 1.56 15 28 H 0.18 0.99 6.27 -52.49 -0.33 0.66 15 29 H 0.18 1.18 7.38 -52.48 -0.39 0.79 15 LS Contribution 284.24 15.07 4.28 4.28 Total: -1.00 -35.50 284.24 -1.19 -36.69 By element: Atomic # 1 Polarization: 8.85 SS G_CDS: -2.50 Total: 6.35 kcal Atomic # 6 Polarization: 4.52 SS G_CDS: -5.43 Total: -0.91 kcal Atomic # 7 Polarization: -36.00 SS G_CDS: 2.28 Total: -33.72 kcal Atomic # 9 Polarization: -12.87 SS G_CDS: 0.18 Total: -12.70 kcal Total LS contribution 4.28 Total: 4.28 kcal Total: -35.50 -1.19 -36.69 kcal The number of atoms in the molecule is 29 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. REAL300020064078.mol2 30 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 521.040 kcal (2) G-P(sol) polarization free energy of solvation -35.498 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 485.542 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.193 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.690 kcal (6) G-S(sol) free energy of system = (1) + (5) 484.349 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.55 seconds