Wall clock time and date at job start Wed Jan 15 2020 11:56:23 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 1.60999 * 89.99917 * 315.00002 * 4 3 2 7 6 F 1.61006 * 90.00087 * 134.99751 * 4 3 2 8 7 F 1.61006 * 90.00080 * 45.00098 * 4 3 2 9 8 F 1.60998 * 90.00425 * 224.99882 * 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 1.52999 * 109.46992 * 179.97438 * 11 10 2 13 12 N 1.46500 * 109.47528 * 179.97438 * 12 11 10 14 13 C 1.34773 * 120.00431 * 179.97438 * 13 12 11 15 14 O 1.21593 * 119.99894 * 0.02562 * 14 13 12 16 15 C 1.47514 * 120.00368 * 179.97438 * 14 13 12 17 16 N 1.31175 * 122.57565 * 0.29450 * 16 14 13 18 17 S 1.56194 * 108.93532 * 179.97438 * 17 16 14 19 18 N 1.69341 * 97.40010 * 0.02562 * 18 17 16 20 19 C 1.30921 * 106.29577 * 359.74868 * 19 18 17 21 20 O 1.35790 * 123.73715 * 180.02562 * 20 19 18 22 21 H 1.09009 * 109.47352 * 119.99681 * 3 2 1 23 22 H 1.08998 * 109.47585 * 239.99969 * 3 2 1 24 23 H 0.97000 * 119.99894 * 179.97438 * 10 2 1 25 24 H 1.08995 * 109.47421 * 299.99467 * 11 10 2 26 25 H 1.09001 * 109.47621 * 60.00103 * 11 10 2 27 26 H 1.09009 * 109.47378 * 299.99899 * 12 11 10 28 27 H 1.08993 * 109.47209 * 59.99808 * 12 11 10 29 28 H 0.97000 * 119.99456 * 0.02562 * 13 12 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 -0.0747 1.9407 -1.1394 6 9 1.6549 3.4209 1.1379 7 9 -0.0757 1.9413 1.1376 8 9 1.6557 3.4205 -1.1390 9 7 1.8868 -1.1671 0.0057 10 6 1.1543 -2.4358 0.0113 11 6 2.1486 -3.5987 0.0164 12 7 1.4162 -4.8675 0.0226 13 6 2.0901 -6.0346 0.0274 14 8 3.3060 -6.0346 0.0270 15 6 1.3526 -7.3122 0.0342 16 7 0.0422 -7.3713 0.0303 17 16 -0.3976 -8.8700 0.0391 18 7 1.1523 -9.5521 0.0496 19 6 1.9948 -8.5500 0.0403 20 8 3.3444 -8.6993 0.0441 21 1 2.5930 1.3630 0.8901 22 1 2.5930 1.3630 -0.8899 23 1 2.8568 -1.1670 0.0053 24 1 0.5274 -2.4895 0.9013 25 1 0.5280 -2.4978 -0.8787 26 1 2.7753 -3.5449 -0.8739 27 1 2.7752 -3.5370 0.9061 28 1 0.4462 -4.8675 0.0226 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) 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 REAL300031637135.mol2 29 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 11:56:23 Heat of formation + Delta-G solvation = 275.954133 kcal Electronic energy + Delta-G solvation = -26416.441055 eV Core-core repulsion = 21026.140601 eV Total energy + Delta-G solvation = -5390.300455 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 323.037 amu Computer time = 13.96 seconds Orbital eigenvalues (eV) -43.69083 -43.59865 -42.90393 -42.66404 -42.35822 -40.72999 -39.53692 -37.70050 -36.31493 -34.30896 -32.58613 -31.31668 -30.00366 -28.55723 -25.44418 -23.06771 -21.83241 -20.54784 -19.08819 -18.43605 -17.73279 -17.14115 -16.94968 -16.43809 -15.80835 -15.30919 -14.76957 -14.72887 -14.44956 -14.18870 -13.97718 -13.91200 -13.66627 -13.36033 -13.32975 -13.10925 -13.09517 -12.79198 -12.73753 -12.43135 -12.25726 -12.15547 -12.11394 -12.06023 -11.46475 -11.41331 -11.08811 -10.90352 -10.47841 -10.42137 -10.14549 -10.06069 -9.48156 -9.06629 -8.91042 -8.50425 -7.50168 -6.43027 -4.10546 -3.88460 -2.46558 1.28086 1.47324 1.56528 2.63081 3.05173 3.22578 3.32239 3.33277 3.46249 3.64597 4.20487 4.53614 4.64519 4.99021 5.16784 5.42707 5.47672 5.78164 6.04647 6.19696 6.57497 6.66263 6.89886 7.75508 8.43889 8.75568 9.37452 Molecular weight = 323.04amu Principal moments of inertia in cm(-1) A = 0.032404 B = 0.002257 C = 0.002166 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 863.883621 B =12401.816684 C =12922.664202 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.452 6.452 2 C 0.466 3.534 3 C 0.358 3.642 4 F 0.003 6.997 5 F -0.073 7.073 6 F -0.198 7.198 7 F -0.201 7.201 8 F -0.287 7.287 9 N -0.703 5.703 10 C 0.111 3.889 11 C 0.112 3.888 12 N -0.730 5.730 13 C 0.610 3.390 14 O -0.501 6.501 15 C -0.057 4.057 16 N -0.498 5.498 17 S 0.400 5.600 18 N -0.598 5.598 19 C 0.385 3.615 20 O -0.659 6.659 21 H 0.178 0.822 22 H 0.185 0.815 23 H 0.412 0.588 24 H 0.089 0.911 25 H 0.089 0.911 26 H 0.076 0.924 27 H 0.075 0.925 28 H 0.407 0.593 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.480 20.601 -0.367 20.657 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 -0.324 6.324 2 C 0.247 3.753 3 C 0.310 3.690 4 F 0.003 6.997 5 F -0.072 7.072 6 F -0.197 7.197 7 F -0.197 7.197 8 F -0.284 7.284 9 N -0.358 5.358 10 C -0.011 4.011 11 C -0.013 4.013 12 N -0.387 5.387 13 C 0.392 3.608 14 O -0.372 6.372 15 C -0.249 4.249 16 N -0.346 5.346 17 S 0.440 5.560 18 N -0.473 5.473 19 C 0.167 3.833 20 O -0.566 6.566 21 H 0.195 0.805 22 H 0.202 0.798 23 H 0.248 0.752 24 H 0.107 0.893 25 H 0.107 0.893 26 H 0.094 0.906 27 H 0.094 0.906 28 H 0.243 0.757 Dipole moment (debyes) X Y Z Total from point charges -2.631 19.593 -0.353 19.772 hybrid contribution 0.858 1.504 0.017 1.732 sum -1.773 21.097 -0.337 21.174 Atomic orbital electron populations 1.91067 1.12270 1.84930 1.44101 1.20248 0.89997 0.84701 0.80347 1.30912 0.69053 0.58598 1.10440 1.99969 1.25882 1.87033 1.86813 1.99948 1.80593 1.72619 1.54076 1.99916 1.45391 1.88193 1.86202 1.99916 1.95606 1.99503 1.24659 1.99927 1.59864 1.70574 1.98046 1.45435 1.11154 1.03827 1.75377 1.21765 0.94895 0.79636 1.04830 1.21262 0.94140 0.82376 1.03494 1.45614 1.10636 1.04021 1.78459 1.16999 0.86365 0.81379 0.76018 1.90816 1.12644 1.86248 1.47516 1.22794 0.88096 0.97991 1.15985 1.72071 1.17259 1.27880 1.17361 1.81515 1.21154 0.90208 1.63132 1.77551 0.97925 1.25937 1.45921 1.20839 0.93543 0.84442 0.84481 1.93944 1.02394 1.90919 1.69363 0.80501 0.79753 0.75204 0.89283 0.89279 0.90613 0.90632 0.75729 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 477. 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 -0.45 -4.82 12.46 5.55 0.07 -4.75 15 2 C 0.47 2.30 7.15 -10.98 -0.08 2.22 15 3 C 0.36 0.73 5.47 36.01 0.20 0.92 15 4 F 0.00 0.04 16.66 2.25 0.04 0.08 15 5 F -0.07 -0.91 13.72 2.25 0.03 -0.88 15 6 F -0.20 -2.27 15.87 2.25 0.04 -2.23 15 7 F -0.20 -2.69 13.70 2.25 0.03 -2.66 15 8 F -0.29 -3.39 15.88 2.25 0.04 -3.36 15 9 N -0.70 -1.98 5.56 -60.30 -0.33 -2.32 15 10 C 0.11 0.70 5.79 -4.04 -0.02 0.67 15 11 C 0.11 1.05 5.79 -4.04 -0.02 1.03 15 12 N -0.73 -10.74 5.55 -61.36 -0.34 -11.08 15 13 C 0.61 13.36 7.81 -12.48 -0.10 13.26 15 14 O -0.50 -12.74 15.72 -13.00 -0.20 -12.94 15 15 C -0.06 -1.41 6.69 -83.92 -0.56 -1.98 15 16 N -0.50 -10.76 10.83 24.02 0.26 -10.50 15 17 S 0.40 8.53 24.20 -107.50 -2.60 5.92 15 18 N -0.60 -16.65 12.18 28.49 0.35 -16.31 15 19 C 0.38 11.57 8.19 -17.49 -0.14 11.43 15 20 O -0.66 -23.18 17.64 -37.37 -0.66 -23.84 15 21 H 0.18 -0.49 7.65 -51.92 -0.40 -0.89 15 22 H 0.19 -0.53 7.65 -51.93 -0.40 -0.93 15 23 H 0.41 -0.45 8.47 -40.82 -0.35 -0.80 15 24 H 0.09 0.62 8.14 -51.93 -0.42 0.20 15 25 H 0.09 0.61 8.14 -51.93 -0.42 0.19 15 26 H 0.08 0.69 8.14 -51.92 -0.42 0.27 15 27 H 0.08 0.69 8.14 -51.93 -0.42 0.27 15 28 H 0.41 5.40 7.96 -40.82 -0.32 5.08 15 LS Contribution 291.15 15.07 4.39 4.39 Total: -1.00 -46.74 291.15 -2.79 -49.53 By element: Atomic # 1 Polarization: 6.54 SS G_CDS: -3.16 Total: 3.38 kcal Atomic # 6 Polarization: 28.30 SS G_CDS: -0.73 Total: 27.57 kcal Atomic # 7 Polarization: -40.14 SS G_CDS: -0.07 Total: -40.20 kcal Atomic # 8 Polarization: -40.74 SS G_CDS: -0.79 Total: -41.53 kcal Atomic # 9 Polarization: -9.23 SS G_CDS: 0.17 Total: -9.06 kcal Atomic # 16 Polarization: 8.53 SS G_CDS: -2.60 Total: 5.92 kcal Total LS contribution 4.39 Total: 4.39 kcal Total: -46.74 -2.79 -49.53 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. REAL300031637135.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 325.488 kcal (2) G-P(sol) polarization free energy of solvation -46.740 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 278.748 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.793 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.533 kcal (6) G-S(sol) free energy of system = (1) + (5) 275.954 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 13.96 seconds