Wall clock time and date at job start Wed Jan 15 2020 14:11:25 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 1.22023 * 1 3 3 O 1.22019 * 119.99691 * 2 1 4 4 C 1.49681 * 120.00187 * 179.72974 * 2 1 3 5 5 O 1.21312 * 120.00441 * 359.97438 * 4 2 1 6 6 N 1.34784 * 120.00033 * 180.02562 * 4 2 1 7 7 C 1.46493 * 119.99864 * 180.02562 * 6 4 2 8 8 C 1.50698 * 109.47082 * 180.02562 * 7 6 4 9 9 C 1.38211 * 119.99850 * 270.27364 * 8 7 6 10 10 C 1.38258 * 120.00103 * 180.02562 * 9 8 7 11 11 C 1.38211 * 120.00185 * 359.97236 * 10 9 8 12 12 C 1.38256 * 119.99703 * 359.97438 * 11 10 9 13 Xx 1.81001 * 119.99920 * 179.97438 * 12 11 10 14 13 F 9.18945 * 150.95173 * 110.96273 * 2 1 3 15 14 F 1.61002 * 90.00106 * 315.00303 * 13 12 11 16 15 F 1.60996 * 89.99867 * 135.00588 * 13 12 11 17 16 F 1.61004 * 90.00216 * 45.00324 * 13 12 11 18 17 F 1.60999 * 89.99962 * 225.00581 * 13 12 11 19 18 C 1.38207 * 120.00355 * 359.82314 * 12 11 10 20 19 H 0.96998 * 119.99539 * 359.97438 * 6 4 2 21 20 H 1.09007 * 109.47196 * 299.99538 * 7 6 4 22 21 H 1.08993 * 109.47436 * 59.99689 * 7 6 4 23 22 H 1.07997 * 120.00238 * 359.97206 * 9 8 7 24 23 H 1.08009 * 119.99912 * 179.97438 * 10 9 8 25 24 H 1.08001 * 120.00328 * 179.97438 * 11 10 9 26 25 H 1.07999 * 120.00344 * 180.02562 * 19 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 1.2202 0.0000 0.0000 3 8 1.8303 1.0567 0.0000 4 6 1.9687 -1.2962 0.0061 5 8 1.3622 -2.3469 0.0115 6 7 3.3165 -1.2962 0.0066 7 6 4.0490 -2.5649 0.0121 8 6 5.5306 -2.2895 0.0121 9 6 6.2099 -2.1621 -1.1848 10 6 7.5693 -1.9100 -1.1847 11 6 8.2489 -1.7847 0.0122 12 6 7.5692 -1.9110 1.2095 13 9 9.2538 -1.5963 4.1666 14 9 9.6356 -2.6877 2.2071 15 9 7.2830 -0.8076 3.3469 16 9 9.2220 -0.4486 2.2086 17 9 7.6967 -3.0466 3.3455 18 6 6.2095 -2.1589 1.2095 19 1 3.8014 -0.4561 0.0027 20 1 3.7854 -3.1328 0.9043 21 1 3.7860 -3.1401 -0.8756 22 1 5.6790 -2.2605 -2.1201 23 1 8.1001 -1.8109 -2.1201 24 1 9.3109 -1.5882 0.0122 25 1 5.6785 -2.2571 2.1448 RHF calculation, no. of doubly occupied orbitals= 51 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 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 REAL300011487512.mol2 26 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 14:11:25 Heat of formation + Delta-G solvation = 237.263244 kcal Electronic energy + Delta-G solvation = -22627.112198 eV Core-core repulsion = 17808.872324 eV Total energy + Delta-G solvation = -4818.239874 eV No. of doubly occupied orbitals = 51 Molecular weight (most abundant/longest-lived isotopes) = 272.048 amu Computer time = 9.27 seconds Orbital eigenvalues (eV) -43.80213 -43.40283 -42.64455 -42.52128 -41.96204 -40.60267 -38.86124 -36.59474 -34.92214 -32.83758 -31.92457 -31.53588 -26.97792 -23.47018 -22.98573 -21.55203 -19.03291 -17.64471 -16.55656 -16.21697 -15.78947 -15.22489 -14.63257 -14.47609 -14.25804 -14.13970 -13.95322 -13.90495 -13.55668 -13.38612 -13.16955 -13.14872 -13.03267 -12.79550 -12.58089 -12.49036 -12.43219 -12.17568 -12.10253 -11.91021 -11.84201 -11.41926 -10.61913 -10.40906 -10.10351 -10.01895 -9.82631 -8.67269 -8.16461 -8.00573 -7.38238 -4.27381 -3.44661 -2.35177 -0.02243 0.09405 2.45721 3.16875 3.43135 3.60577 3.88242 4.04674 4.07646 4.15901 4.49560 4.87479 5.00061 5.20288 5.25880 5.42715 5.55492 5.61081 5.71049 6.01583 6.85890 7.99881 8.84967 9.90872 10.38596 Molecular weight = 272.05amu Principal moments of inertia in cm(-1) A = 0.024790 B = 0.005156 C = 0.004843 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1129.213640 B = 5429.063719 C = 5780.230075 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.640 6.640 2 C 0.498 3.502 3 O -0.668 6.668 4 C 0.456 3.544 5 O -0.543 6.543 6 N -0.724 5.724 7 C 0.151 3.849 8 C -0.047 4.047 9 C -0.079 4.079 10 C -0.068 4.068 11 C -0.102 4.102 12 C 0.323 3.677 13 F -0.116 7.116 14 F -0.195 7.195 15 F -0.042 7.042 16 F -0.111 7.111 17 F -0.285 7.285 18 C -0.089 4.089 19 H 0.409 0.591 20 H 0.084 0.916 21 H 0.091 0.909 22 H 0.167 0.833 23 H 0.177 0.823 24 H 0.176 0.824 25 H 0.179 0.821 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.032 -6.078 -5.226 20.651 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 -0.551 6.551 2 C 0.327 3.673 3 O -0.583 6.583 4 C 0.242 3.758 5 O -0.418 6.418 6 N -0.385 5.385 7 C 0.028 3.972 8 C -0.048 4.048 9 C -0.098 4.098 10 C -0.086 4.086 11 C -0.120 4.120 12 C 0.314 3.686 13 F -0.116 7.116 14 F -0.193 7.193 15 F -0.041 7.041 16 F -0.109 7.109 17 F -0.281 7.281 18 C -0.108 4.108 19 H 0.245 0.755 20 H 0.102 0.898 21 H 0.109 0.891 22 H 0.185 0.815 23 H 0.194 0.806 24 H 0.193 0.807 25 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 18.268 -6.471 -5.209 20.068 hybrid contribution 1.226 0.011 1.252 1.752 sum 19.493 -6.460 -3.957 20.914 Atomic orbital electron populations 1.90774 1.16279 1.88332 1.59681 1.18035 0.86452 0.84375 0.78460 1.90728 1.73551 1.32664 1.61357 1.25182 0.81115 0.95945 0.73564 1.90512 1.68374 1.34829 1.48104 1.46504 1.07486 1.07449 1.77046 1.20302 0.82794 0.89592 1.04536 1.20283 0.96925 0.98925 0.88618 1.21839 0.94245 0.94228 0.99448 1.21420 0.93930 0.98542 0.94673 1.21748 1.04538 1.00533 0.85197 1.27083 0.80896 1.08366 0.52221 1.99974 1.86198 1.77734 1.47729 1.99913 1.65768 1.94025 1.59552 1.99935 1.14818 1.99348 1.89986 1.99938 1.23423 1.97215 1.90295 1.99937 1.94259 1.97142 1.36784 1.21827 0.89106 0.98156 1.01690 0.75508 0.89787 0.89111 0.81541 0.80626 0.80652 0.80342 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 403. 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 -22.29 17.83 -25.86 -0.46 -22.75 15 2 C 0.50 15.34 8.13 35.52 0.29 15.63 15 3 O -0.67 -20.98 17.38 -20.31 -0.35 -21.33 15 4 C 0.46 11.35 7.90 -11.47 -0.09 11.26 15 5 O -0.54 -14.55 16.93 -10.95 -0.19 -14.73 15 6 N -0.72 -12.82 5.54 -61.84 -0.34 -13.17 15 7 C 0.15 1.86 5.80 -5.20 -0.03 1.83 15 8 C -0.05 -0.40 5.25 -104.62 -0.55 -0.95 15 9 C -0.08 -0.42 9.70 -39.58 -0.38 -0.80 15 10 C -0.07 -0.25 10.05 -39.58 -0.40 -0.65 15 11 C -0.10 -0.67 8.62 -39.58 -0.34 -1.01 15 12 C 0.32 3.38 4.82 -39.59 -0.19 3.19 15 13 F -0.12 -2.23 16.64 2.25 0.04 -2.19 15 14 F -0.19 -3.17 15.31 2.25 0.03 -3.14 15 15 F -0.04 -0.68 15.30 2.25 0.03 -0.64 15 16 F -0.11 -1.62 15.29 2.25 0.03 -1.58 15 17 F -0.29 -5.22 15.33 2.25 0.03 -5.18 15 18 C -0.09 -0.89 8.28 -39.58 -0.33 -1.22 15 19 H 0.41 6.84 7.94 -40.82 -0.32 6.52 15 20 H 0.08 1.07 8.09 -51.93 -0.42 0.65 15 21 H 0.09 1.02 8.09 -51.93 -0.42 0.60 15 22 H 0.17 0.55 8.06 -52.49 -0.42 0.13 15 23 H 0.18 0.00 8.06 -52.48 -0.42 -0.43 15 24 H 0.18 0.94 7.40 -52.49 -0.39 0.55 15 25 H 0.18 1.92 7.40 -52.49 -0.39 1.53 15 LS Contribution 259.13 15.07 3.91 3.91 Total: -1.00 -41.91 259.13 -2.07 -43.98 By element: Atomic # 1 Polarization: 12.33 SS G_CDS: -2.79 Total: 9.55 kcal Atomic # 6 Polarization: 29.29 SS G_CDS: -2.02 Total: 27.27 kcal Atomic # 7 Polarization: -12.82 SS G_CDS: -0.34 Total: -13.17 kcal Atomic # 8 Polarization: -57.81 SS G_CDS: -1.00 Total: -58.81 kcal Atomic # 9 Polarization: -12.91 SS G_CDS: 0.18 Total: -12.74 kcal Total LS contribution 3.91 Total: 3.91 kcal Total: -41.91 -2.07 -43.98 kcal The number of atoms in the molecule is 25 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. REAL300011487512.mol2 26 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 281.245 kcal (2) G-P(sol) polarization free energy of solvation -41.911 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 239.334 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.071 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.982 kcal (6) G-S(sol) free energy of system = (1) + (5) 237.263 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.27 seconds