Wall clock time and date at job start Wed Jan 15 2020 12:30:22 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 1.21283 * 1 3 3 C 1.50700 * 119.99803 * 2 1 4 Xx 1.80997 * 109.47151 * 359.97438 * 3 2 1 5 4 F 4.17178 * 69.38129 * 0.02562 * 2 1 3 6 5 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 7 6 F 1.60999 * 89.99917 * 315.00002 * 4 3 2 8 7 F 1.60998 * 90.00425 * 224.99882 * 4 3 2 9 8 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 10 9 N 1.34777 * 120.00463 * 179.72122 * 2 1 3 11 10 C 1.46497 * 119.99525 * 0.02562 * 10 2 1 12 11 C 1.53006 * 109.47036 * 154.99621 * 11 10 2 13 12 N 1.46503 * 109.47121 * 305.00021 * 12 11 10 14 13 C 1.34776 * 119.99795 * 179.97438 * 13 12 11 15 14 O 1.21592 * 120.00062 * 359.97438 * 14 13 12 16 15 C 1.47507 * 119.99734 * 180.02562 * 14 13 12 17 16 N 1.31172 * 122.58114 * 0.28500 * 16 14 13 18 17 S 1.56198 * 108.93703 * 179.97438 * 17 16 14 19 18 N 1.69342 * 97.39885 * 0.02562 * 18 17 16 20 19 C 1.30929 * 106.29751 * 359.74960 * 19 18 17 21 20 O 1.35792 * 123.73476 * 180.02562 * 20 19 18 22 21 C 1.53001 * 109.47313 * 274.99614 * 11 10 2 23 22 C 1.52998 * 117.49509 * 356.37829 * 22 11 10 24 23 C 1.52992 * 117.49688 * 65.00288 * 22 11 10 25 24 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 26 25 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 27 26 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 28 27 H 1.09007 * 109.47747 * 35.00142 * 11 10 2 29 28 H 1.08997 * 109.46872 * 65.00091 * 12 11 10 30 29 H 1.08994 * 109.47319 * 185.00068 * 12 11 10 31 30 H 0.97001 * 119.99637 * 359.97438 * 13 12 11 32 31 H 1.09003 * 115.55135 * 210.67338 * 22 11 10 33 32 H 1.08996 * 117.49838 * 214.97872 * 23 22 11 34 33 H 1.08996 * 117.50246 * 0.02562 * 23 22 11 35 34 H 1.09003 * 117.50569 * 359.97438 * 24 22 11 36 35 H 1.08997 * 117.50239 * 145.02316 * 24 22 11 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 9 -0.2562 3.9046 0.0017 5 9 1.6549 3.4209 1.1379 6 9 -0.0747 1.9407 -1.1394 7 9 1.6557 3.4205 -1.1390 8 9 -0.0757 1.9413 1.1376 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 2.0318 -3.5340 -0.5930 12 7 2.4788 -3.1234 -1.9264 13 6 3.2689 -3.9386 -2.6529 14 8 3.6110 -5.0145 -2.2014 15 6 3.7195 -3.5250 -3.9951 16 7 3.3865 -2.3738 -4.5284 17 16 4.0336 -2.2656 -5.9459 18 7 4.8128 -3.7691 -5.9452 19 6 4.5364 -4.3256 -4.7928 20 8 4.9887 -5.5502 -4.4189 21 6 0.7899 -2.8081 1.4499 22 6 1.3000 -1.8949 2.5666 23 6 -0.1835 -1.8903 2.1920 24 1 2.5930 1.3630 0.8901 25 1 2.5930 1.3630 -0.8899 26 1 2.8568 -1.1670 0.0053 27 1 0.2438 -2.3324 -0.5790 28 1 2.8991 -3.6989 0.0462 29 1 1.4570 -4.4568 -0.6707 30 1 2.2062 -2.2650 -2.2863 31 1 0.7334 -3.8763 1.6592 32 1 1.5792 -2.3624 3.5108 33 1 1.8947 -1.0288 2.2764 34 1 -0.5641 -1.0211 1.6556 35 1 -0.8803 -2.3546 2.8899 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). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 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 REAL300031848055.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 12:30:22 Heat of formation + Delta-G solvation = 307.254368 kcal Electronic energy + Delta-G solvation = -33648.825858 eV Core-core repulsion = 27820.581305 eV Total energy + Delta-G solvation = -5828.244553 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 26.92 seconds Orbital eigenvalues (eV) -43.32558 -43.07216 -42.90972 -42.73792 -42.56974 -41.23862 -39.54365 -38.13452 -37.43091 -35.39370 -34.07837 -32.60672 -31.20166 -30.03200 -28.96885 -25.74155 -23.53255 -22.71390 -22.01541 -20.92326 -20.39671 -19.14067 -18.44007 -17.75945 -17.38488 -17.16491 -16.45582 -15.87300 -15.62606 -15.13291 -14.79447 -14.57727 -14.11437 -13.99437 -13.77381 -13.61381 -13.56850 -13.33842 -13.22770 -13.06837 -12.96582 -12.81634 -12.70146 -12.59665 -12.55810 -12.51324 -12.39786 -12.32434 -12.23439 -11.86065 -11.47514 -11.23492 -11.02879 -10.73453 -10.68789 -10.51093 -10.45546 -10.43375 -10.15590 -9.94858 -9.48975 -9.08703 -8.92702 -8.53813 -7.52719 -6.46069 -4.08303 -3.58040 -2.60534 1.30647 1.43553 1.58044 2.58900 3.09969 3.14910 3.22062 3.26871 3.35381 3.43811 3.51525 4.13136 4.34876 4.51363 4.53376 4.70363 4.83603 4.93199 5.15231 5.28828 5.42091 5.54109 5.66577 5.69812 5.76435 5.89707 6.01635 6.29721 6.55186 6.62740 6.99682 7.72685 8.41040 8.74063 9.34839 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.010936 B = 0.003329 C = 0.002686 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2559.664917 B = 8408.873845 C =10421.998416 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.443 6.443 2 C 0.458 3.542 3 C 0.377 3.623 4 F -0.133 7.133 5 F -0.210 7.210 6 F -0.113 7.113 7 F -0.201 7.201 8 F -0.126 7.126 9 N -0.706 5.706 10 C 0.175 3.825 11 C 0.118 3.882 12 N -0.737 5.737 13 C 0.607 3.393 14 O -0.498 6.498 15 C -0.056 4.056 16 N -0.501 5.501 17 S 0.398 5.602 18 N -0.597 5.597 19 C 0.384 3.616 20 O -0.658 6.658 21 C -0.170 4.170 22 C -0.173 4.173 23 C -0.179 4.179 24 H 0.185 0.815 25 H 0.189 0.811 26 H 0.412 0.588 27 H 0.111 0.889 28 H 0.079 0.921 29 H 0.090 0.910 30 H 0.403 0.597 31 H 0.123 0.877 32 H 0.096 0.904 33 H 0.086 0.914 34 H 0.116 0.884 35 H 0.094 0.906 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.527 10.912 15.213 19.521 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 -0.312 6.312 2 C 0.238 3.762 3 C 0.330 3.670 4 F -0.133 7.133 5 F -0.208 7.208 6 F -0.111 7.111 7 F -0.200 7.200 8 F -0.124 7.124 9 N -0.362 5.362 10 C 0.072 3.928 11 C -0.007 4.007 12 N -0.394 5.394 13 C 0.389 3.611 14 O -0.369 6.369 15 C -0.248 4.248 16 N -0.348 5.348 17 S 0.438 5.562 18 N -0.473 5.473 19 C 0.166 3.834 20 O -0.565 6.565 21 C -0.189 4.189 22 C -0.210 4.210 23 C -0.215 4.215 24 H 0.202 0.798 25 H 0.206 0.794 26 H 0.248 0.752 27 H 0.129 0.871 28 H 0.097 0.903 29 H 0.109 0.891 30 H 0.238 0.762 31 H 0.141 0.859 32 H 0.115 0.885 33 H 0.105 0.895 34 H 0.134 0.866 35 H 0.112 0.888 Dipole moment (debyes) X Y Z Total from point charges -6.017 10.880 14.312 18.959 hybrid contribution -0.168 0.095 1.042 1.060 sum -6.185 10.976 15.354 19.861 Atomic orbital electron populations 1.91032 1.11579 1.85524 1.43021 1.20237 0.90327 0.84563 0.81029 1.31628 0.66874 0.57233 1.11231 2.00000 1.99460 1.99314 1.14542 1.99919 1.88091 1.97448 1.35352 1.99917 1.96496 1.94944 1.19729 1.99923 1.90545 1.97470 1.32018 1.99912 1.96840 1.92265 1.23407 1.45876 1.11194 1.03547 1.75570 1.21033 0.96074 0.79873 0.95804 1.21557 0.98634 0.96338 0.84161 1.45848 1.53620 1.22769 1.17125 1.17028 0.77718 0.83554 0.82780 1.90833 1.54923 1.21327 1.69860 1.22831 1.08799 0.93352 0.99858 1.72057 1.24684 1.23191 1.14914 1.81556 1.38210 1.24582 1.11847 1.77568 1.36727 1.07162 1.25822 1.20865 0.85682 0.92178 0.84682 1.93952 1.67489 1.14659 1.80422 1.22650 1.06328 0.98613 0.91351 1.22902 0.97762 1.01509 0.98833 1.23353 0.92415 1.02752 1.03012 0.79766 0.79415 0.75177 0.87144 0.90296 0.89148 0.76197 0.85950 0.88533 0.89541 0.86563 0.88787 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 585. 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 -0.44 -4.43 9.45 5.55 0.05 -4.37 16 2 C 0.46 2.48 5.83 -10.98 -0.06 2.42 16 3 C 0.38 1.16 5.47 36.01 0.20 1.35 16 4 F -0.13 -2.33 16.66 2.25 0.04 -2.29 16 5 F -0.21 -2.58 15.87 2.25 0.04 -2.54 16 6 F -0.11 -1.60 13.72 2.25 0.03 -1.57 16 7 F -0.20 -2.62 15.88 2.25 0.04 -2.58 16 8 F -0.13 -1.67 13.70 2.25 0.03 -1.64 16 9 N -0.71 -2.79 3.18 -53.80 -0.17 -2.96 16 10 C 0.17 1.13 2.57 -67.93 -0.17 0.96 16 11 C 0.12 1.10 5.19 -4.04 -0.02 1.08 16 12 N -0.74 -9.87 5.38 -61.36 -0.33 -10.20 16 13 C 0.61 12.67 7.81 -12.48 -0.10 12.57 16 14 O -0.50 -12.40 15.72 -13.00 -0.20 -12.61 16 15 C -0.06 -1.35 6.69 -83.92 -0.56 -1.91 16 16 N -0.50 -10.23 10.83 24.03 0.26 -9.97 16 17 S 0.40 8.21 24.20 -107.50 -2.60 5.60 16 18 N -0.60 -16.30 12.18 28.50 0.35 -15.96 16 19 C 0.38 11.29 8.19 -17.49 -0.14 11.15 16 20 O -0.66 -22.85 17.64 -37.38 -0.66 -23.51 16 21 C -0.17 -1.03 5.74 -90.62 -0.52 -1.55 16 22 C -0.17 -0.94 9.68 -26.73 -0.26 -1.20 16 23 C -0.18 -1.29 9.85 -26.73 -0.26 -1.56 16 24 H 0.19 -0.41 7.65 -51.92 -0.40 -0.81 16 25 H 0.19 -0.21 7.65 -51.93 -0.40 -0.61 16 26 H 0.41 0.52 8.60 -40.82 -0.35 0.16 16 27 H 0.11 0.88 7.58 -51.93 -0.39 0.49 16 28 H 0.08 0.71 8.14 -51.93 -0.42 0.29 16 29 H 0.09 0.93 8.14 -51.93 -0.42 0.51 16 30 H 0.40 4.76 7.63 -40.82 -0.31 4.45 16 31 H 0.12 0.69 8.07 -51.93 -0.42 0.27 16 32 H 0.10 0.49 8.14 -51.93 -0.42 0.07 16 33 H 0.09 0.34 6.40 -51.93 -0.33 0.01 16 34 H 0.12 1.09 5.26 -51.93 -0.27 0.82 16 35 H 0.09 0.65 8.14 -51.93 -0.42 0.23 16 LS Contribution 332.82 15.07 5.02 5.02 Total: -1.00 -45.77 332.82 -4.59 -50.36 By element: Atomic # 1 Polarization: 10.45 SS G_CDS: -4.57 Total: 5.88 kcal Atomic # 6 Polarization: 25.24 SS G_CDS: -1.91 Total: 23.33 kcal Atomic # 7 Polarization: -39.19 SS G_CDS: 0.11 Total: -39.09 kcal Atomic # 8 Polarization: -39.68 SS G_CDS: -0.81 Total: -40.49 kcal Atomic # 9 Polarization: -10.79 SS G_CDS: 0.17 Total: -10.62 kcal Atomic # 16 Polarization: 8.21 SS G_CDS: -2.60 Total: 5.60 kcal Total LS contribution 5.02 Total: 5.02 kcal Total: -45.77 -4.59 -50.36 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. REAL300031848055.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 357.618 kcal (2) G-P(sol) polarization free energy of solvation -45.770 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 311.848 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.594 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.364 kcal (6) G-S(sol) free energy of system = (1) + (5) 307.254 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 26.92 seconds