Wall clock time and date at job start Mon Jan 13 2020 18:12:02 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 O 2 2 C 1.21552 * 1 3 3 C 1.47845 * 120.00266 * 2 1 4 4 C 1.39580 * 120.14007 * 218.15483 * 3 2 1 5 5 C 1.37955 * 119.84796 * 180.02562 * 4 3 2 6 6 C 1.38353 * 120.14931 * 0.02710 * 5 4 3 7 Xx 1.81000 * 119.85632 * 179.97438 * 6 5 4 8 7 F 7.66763 * 120.00683 * 0.02562 * 2 1 3 9 8 F 1.61004 * 90.00101 * 135.00043 * 7 6 5 10 9 F 1.60994 * 90.00230 * 314.99905 * 7 6 5 11 10 F 1.61001 * 90.00043 * 224.99821 * 7 6 5 12 11 F 1.60998 * 89.99934 * 45.00156 * 7 6 5 13 12 C 1.38360 * 120.29160 * 359.97438 * 6 5 4 14 13 C 1.37959 * 120.14421 * 359.71942 * 13 6 5 15 14 N 1.34783 * 119.99383 * 179.72588 * 2 1 3 16 15 C 1.47150 * 120.98386 * 6.11070 * 15 2 1 17 16 C 1.53293 * 108.38483 * 230.51438 * 16 15 2 18 17 O 1.42959 * 109.22429 * 307.70351 * 17 16 15 19 18 C 1.42959 * 114.17138 * 62.57533 * 18 17 16 20 19 C 1.50703 * 109.51071 * 177.49611 * 19 18 17 21 20 N 1.32099 * 126.53671 * 45.32028 * 20 19 18 22 21 N 1.28936 * 107.64240 * 179.97438 * 21 20 19 23 22 N 1.28786 * 108.89420 * 0.02562 * 22 21 20 24 23 N 1.28941 * 108.89368 * 359.74563 * 23 22 21 25 24 C 1.47153 * 120.97950 * 185.83351 * 15 2 1 26 25 H 1.08001 * 120.07626 * 359.97438 * 4 3 2 27 26 H 1.08006 * 119.92847 * 180.02562 * 5 4 3 28 27 H 1.08002 * 119.92916 * 179.97438 * 13 6 5 29 28 H 1.07996 * 120.07475 * 180.02562 * 14 13 6 30 29 H 1.08999 * 109.68031 * 350.23567 * 16 15 2 31 30 H 1.09001 * 109.68085 * 110.79285 * 16 15 2 32 31 H 1.09005 * 109.51273 * 67.62038 * 17 16 15 33 32 H 1.08994 * 109.51351 * 187.77082 * 17 16 15 34 33 H 1.09003 * 109.50990 * 57.39822 * 19 18 17 35 34 H 1.08998 * 109.98723 * 249.19933 * 25 15 2 36 35 H 1.09004 * 109.59796 * 9.88848 * 25 15 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 1.2155 0.0000 0.0000 3 6 1.9548 1.2803 0.0000 4 6 3.1273 1.4126 -0.7457 5 6 3.8126 2.6099 -0.7410 6 6 3.3405 3.6779 0.0012 7 9 5.0501 6.6399 0.0030 8 9 2.8623 6.0451 -0.1889 9 9 5.6303 4.4448 0.1934 10 9 4.0803 5.3398 1.6009 11 9 4.4122 5.1501 -1.5963 12 6 2.1789 3.5533 0.7426 13 6 1.4806 2.3635 0.7415 14 7 1.8893 -1.1673 0.0056 15 6 1.1816 -2.4511 -0.1226 16 6 1.6521 -3.3772 1.0048 17 8 3.0805 -3.4363 1.0001 18 6 3.7191 -2.1828 1.2542 19 6 5.2133 -2.3764 1.2863 20 7 5.9347 -3.0723 0.4259 21 7 7.1672 -2.9946 0.7966 22 7 7.2379 -2.2731 1.8610 23 7 6.0518 -1.8785 2.1774 24 6 3.3550 -1.1953 0.1339 25 1 3.4975 0.5794 -1.3245 26 1 4.7197 2.7139 -1.3179 27 1 1.8159 4.3906 1.3201 28 1 0.5739 2.2677 1.3203 29 1 0.1072 -2.2878 -0.0392 30 1 1.4112 -2.9020 -1.0880 31 1 1.3070 -2.9887 1.9630 32 1 1.2458 -4.3764 0.8486 33 1 3.3821 -1.7904 2.2137 34 1 3.8049 -1.5216 -0.8037 35 1 3.7187 -0.2000 0.3894 RHF calculation, no. of doubly occupied orbitals= 66 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 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 REAL300019697353.mol2 36 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 18:12:02 Heat of formation + Delta-G solvation = 402.720104 kcal Electronic energy + Delta-G solvation = -33862.958741 eV Core-core repulsion = 28102.043265 eV Total energy + Delta-G solvation = -5760.915475 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 352.092 amu Computer time = 10.76 seconds Orbital eigenvalues (eV) -43.45017 -43.40971 -42.77942 -42.53012 -42.43040 -41.48441 -41.20305 -39.61975 -38.28485 -35.13724 -32.81847 -32.32791 -31.78943 -30.77822 -29.29500 -27.69418 -24.74528 -24.37524 -23.67982 -22.30307 -20.86098 -20.15244 -19.82049 -18.12865 -17.21315 -16.40383 -16.17390 -16.06046 -15.74593 -15.50691 -15.13017 -14.76978 -14.67280 -14.37447 -14.33712 -14.20381 -13.93385 -13.83973 -13.45789 -13.38744 -13.23357 -13.18514 -13.02273 -12.92626 -12.57998 -12.50340 -12.39261 -12.24962 -12.19661 -12.02914 -11.88871 -11.55413 -11.31773 -11.01392 -10.92474 -10.58615 -10.41514 -10.26763 -10.10647 -10.02823 -9.91454 -9.11090 -8.87209 -8.56574 -8.52154 -7.93335 -4.06375 -3.74131 -2.43310 -0.41853 0.03127 1.88622 2.28337 2.64454 3.30269 3.54251 3.56074 3.63401 3.90722 3.92391 4.23826 4.36679 4.52810 4.69903 4.73011 4.77600 4.88594 4.93465 4.98118 5.05261 5.19386 5.25456 5.30818 5.34708 5.41241 5.56014 5.64134 5.86350 6.01472 6.82599 7.03276 7.43778 7.52152 7.78350 7.79364 8.38063 11.15165 Molecular weight = 352.09amu Principal moments of inertia in cm(-1) A = 0.011045 B = 0.003832 C = 0.003056 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2534.416815 B = 7304.999253 C = 9159.129958 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.523 6.523 2 C 0.566 3.434 3 C -0.111 4.111 4 C -0.038 4.038 5 C -0.110 4.110 6 C 0.385 3.615 7 F -0.008 7.008 8 F -0.185 7.185 9 F -0.109 7.109 10 F -0.225 7.225 11 F -0.241 7.241 12 C -0.113 4.113 13 C -0.016 4.016 14 N -0.600 5.600 15 C 0.077 3.923 16 C 0.046 3.954 17 O -0.359 6.359 18 C 0.204 3.796 19 C 0.048 3.952 20 N -0.360 5.360 21 N -0.192 5.192 22 N -0.188 5.188 23 N -0.375 5.375 24 C 0.072 3.928 25 H 0.183 0.817 26 H 0.185 0.815 27 H 0.186 0.814 28 H 0.183 0.817 29 H 0.104 0.896 30 H 0.085 0.915 31 H 0.055 0.945 32 H 0.109 0.891 33 H 0.073 0.927 34 H 0.096 0.904 35 H 0.098 0.902 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.815 7.430 -3.868 17.897 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 -0.400 6.400 2 C 0.353 3.647 3 C -0.114 4.114 4 C -0.056 4.056 5 C -0.128 4.128 6 C 0.377 3.623 7 F -0.008 7.008 8 F -0.184 7.184 9 F -0.108 7.108 10 F -0.222 7.222 11 F -0.238 7.238 12 C -0.131 4.131 13 C -0.034 4.034 14 N -0.333 5.333 15 C -0.044 4.044 16 C -0.032 4.032 17 O -0.275 6.275 18 C 0.142 3.858 19 C -0.234 4.234 20 N -0.226 5.226 21 N -0.184 5.184 22 N -0.180 5.180 23 N -0.242 5.242 24 C -0.051 4.051 25 H 0.200 0.800 26 H 0.202 0.798 27 H 0.203 0.797 28 H 0.200 0.800 29 H 0.122 0.878 30 H 0.103 0.897 31 H 0.073 0.927 32 H 0.126 0.874 33 H 0.090 0.910 34 H 0.114 0.886 35 H 0.116 0.884 Dipole moment (debyes) X Y Z Total from point charges -15.278 7.074 -3.880 17.277 hybrid contribution -0.120 1.499 0.035 1.504 sum -15.398 8.573 -3.845 18.038 Atomic orbital electron populations 1.90837 1.12489 1.86733 1.49948 1.17763 0.86836 0.82721 0.77352 1.20510 0.95907 0.96083 0.98929 1.21820 0.91854 0.94079 0.97875 1.21752 1.04241 0.86864 0.99949 1.26906 0.83653 0.50307 1.01398 1.99967 1.22624 1.79758 1.98423 1.99916 1.36662 1.82667 1.99133 1.99955 1.96992 1.99207 1.14624 1.99926 1.68879 1.86304 1.67090 1.99925 1.83223 1.95503 1.45128 1.21709 0.90848 1.00253 1.00246 1.21379 0.98749 0.86439 0.96842 1.48167 1.08297 1.05891 1.70957 1.22492 0.98666 0.82505 1.00784 1.22974 0.82692 1.00463 0.97067 1.88181 1.16935 1.30220 1.92203 1.19824 0.86924 0.83409 0.95642 1.24500 0.95228 1.06468 0.97192 1.74672 0.98848 1.21663 1.27383 1.78025 1.12165 1.18251 1.09953 1.78019 1.15295 1.13385 1.11253 1.74666 0.97506 1.25626 1.26365 1.23073 0.77940 1.02043 1.02057 0.80013 0.79768 0.79738 0.79962 0.87766 0.89687 0.92663 0.87351 0.90963 0.88613 0.88427 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 204. 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 -0.52 -6.49 16.36 5.32 0.09 -6.40 16 2 C 0.57 5.86 7.36 -12.33 -0.09 5.77 16 3 C -0.11 -0.91 5.18 -104.97 -0.54 -1.45 16 4 C -0.04 -0.29 7.41 -39.18 -0.29 -0.58 16 5 C -0.11 -0.96 8.60 -39.64 -0.34 -1.30 16 6 C 0.38 4.01 4.83 -39.49 -0.19 3.82 16 7 F -0.01 -0.14 16.66 2.25 0.04 -0.10 16 8 F -0.19 -2.85 15.29 2.25 0.03 -2.82 16 9 F -0.11 -1.76 15.30 2.25 0.03 -1.72 16 10 F -0.23 -3.61 15.30 2.25 0.03 -3.58 16 11 F -0.24 -3.87 15.30 2.25 0.03 -3.83 16 12 C -0.11 -0.86 8.60 -39.64 -0.34 -1.20 16 13 C -0.02 -0.10 9.63 -39.19 -0.38 -0.48 16 14 N -0.60 -6.60 3.01 -173.13 -0.52 -7.13 16 15 C 0.08 0.78 6.65 -3.54 -0.02 0.75 16 16 C 0.05 0.53 6.98 37.31 0.26 0.79 16 17 O -0.36 -6.23 10.37 -35.23 -0.37 -6.59 16 18 C 0.20 3.67 3.35 -27.51 -0.09 3.57 16 19 C 0.05 1.17 7.25 -156.72 -1.14 0.04 16 20 N -0.36 -9.84 12.43 32.44 0.40 -9.44 16 21 N -0.19 -5.66 13.47 60.35 0.81 -4.85 16 22 N -0.19 -5.55 13.47 60.35 0.81 -4.74 16 23 N -0.37 -10.29 12.43 32.44 0.40 -9.88 16 24 C 0.07 0.96 4.29 -3.32 -0.01 0.94 16 25 H 0.18 1.19 6.35 -52.49 -0.33 0.86 16 26 H 0.19 1.51 7.38 -52.48 -0.39 1.12 16 27 H 0.19 1.18 7.38 -52.49 -0.39 0.79 16 28 H 0.18 0.79 8.04 -52.49 -0.42 0.37 16 29 H 0.10 0.95 7.06 -51.93 -0.37 0.58 16 30 H 0.08 0.80 8.14 -51.93 -0.42 0.38 16 31 H 0.06 0.60 8.14 -51.93 -0.42 0.17 16 32 H 0.11 0.98 8.14 -51.93 -0.42 0.56 16 33 H 0.07 1.25 8.14 -51.93 -0.42 0.82 16 34 H 0.10 1.32 8.01 -51.93 -0.42 0.91 16 35 H 0.10 1.17 4.89 -51.93 -0.25 0.91 16 LS Contribution 321.19 15.07 4.84 4.84 Total: -1.00 -37.30 321.19 -0.79 -38.09 By element: Atomic # 1 Polarization: 11.74 SS G_CDS: -4.26 Total: 7.48 kcal Atomic # 6 Polarization: 13.85 SS G_CDS: -3.18 Total: 10.67 kcal Atomic # 7 Polarization: -37.95 SS G_CDS: 1.91 Total: -36.04 kcal Atomic # 8 Polarization: -12.72 SS G_CDS: -0.28 Total: -12.99 kcal Atomic # 9 Polarization: -12.22 SS G_CDS: 0.18 Total: -12.05 kcal Total LS contribution 4.84 Total: 4.84 kcal Total: -37.30 -0.79 -38.09 kcal The number of atoms in the molecule is 35 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. REAL300019697353.mol2 36 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 440.809 kcal (2) G-P(sol) polarization free energy of solvation -37.299 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 403.510 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.790 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.089 kcal (6) G-S(sol) free energy of system = (1) + (5) 402.720 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.76 seconds