Wall clock time and date at job start Mon Jan 13 2020 18:15:11 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 1.21924 * 1 3 3 O 1.21928 * 119.99404 * 2 1 4 4 C 1.50697 * 120.00438 * 179.72641 * 2 1 3 5 5 C 1.53003 * 109.47063 * 342.84651 * 4 2 1 6 6 C 1.53002 * 115.54701 * 319.15996 * 5 4 2 7 7 C 1.50700 * 109.47245 * 307.01229 * 6 5 4 8 8 O 1.21285 * 119.99968 * 353.80361 * 7 6 5 9 9 N 1.34774 * 119.99987 * 173.80190 * 7 6 5 10 10 C 1.39926 * 120.00073 * 186.31840 * 9 7 6 11 11 C 1.38854 * 120.06736 * 32.96933 * 10 9 7 12 12 C 1.38130 * 119.92634 * 179.97438 * 11 10 9 13 13 C 1.38253 * 120.07320 * 0.02627 * 12 11 10 14 14 C 1.38304 * 120.14233 * 0.02562 * 13 12 11 15 Xx 1.80998 * 119.96732 * 180.02562 * 14 13 12 16 15 F 9.04123 * 115.01293 * 90.03457 * 6 1 2 17 16 F 1.61008 * 89.99826 * 314.99444 * 15 14 13 18 17 F 1.60998 * 90.00430 * 134.99674 * 15 14 13 19 18 F 1.60998 * 90.00247 * 44.99367 * 15 14 13 20 19 F 1.61004 * 90.00009 * 224.99734 * 15 14 13 21 20 C 1.38089 * 120.06721 * 359.67377 * 14 13 12 22 21 C 1.53000 * 117.49771 * 104.86443 * 5 4 2 23 22 C 1.53000 * 117.49721 * 173.48929 * 5 4 2 24 23 H 1.09003 * 109.46935 * 102.84648 * 4 2 1 25 24 H 1.08994 * 109.46903 * 222.84357 * 4 2 1 26 25 H 1.08996 * 109.47306 * 67.01719 * 6 5 4 27 26 H 1.08999 * 109.46830 * 187.01304 * 6 5 4 28 27 H 0.97002 * 120.00073 * 6.32625 * 9 7 6 29 28 H 1.07995 * 120.03588 * 359.97438 * 11 10 9 30 29 H 1.08005 * 119.96077 * 180.02562 * 12 11 10 31 30 H 1.08003 * 119.92890 * 179.97438 * 13 12 11 32 31 H 1.08004 * 120.03610 * 180.02562 * 21 14 13 33 32 H 1.08997 * 117.49717 * 214.97765 * 22 5 4 34 33 H 1.09003 * 117.49760 * 0.02562 * 22 5 4 35 34 H 1.08995 * 117.49796 * 359.97438 * 23 5 4 36 35 H 1.08997 * 117.49705 * 145.02366 * 23 5 4 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9728 -1.3050 0.0062 5 6 1.0342 -2.4339 0.4371 6 6 0.0796 -2.0966 1.5842 7 6 0.8662 -1.5538 2.7493 8 8 2.0786 -1.5515 2.7141 9 7 0.2226 -1.0707 3.8304 10 6 0.9447 -0.4469 4.8538 11 6 2.0880 0.2819 4.5540 12 6 2.7983 0.8970 5.5665 13 6 2.3724 0.7872 6.8772 14 6 1.2347 0.0611 7.1792 15 9 0.1903 -0.2061 10.4249 16 9 2.1938 -0.3781 9.3599 17 9 -0.8316 0.2200 8.4336 18 9 0.9290 1.4980 9.1054 19 9 0.4332 -1.6561 8.6882 20 6 0.5167 -0.5510 6.1710 21 6 0.5260 -3.3835 -0.6496 22 6 1.5692 -3.8653 0.3607 23 1 2.3524 -1.5101 -0.9948 24 1 2.8070 -1.2395 0.7047 25 1 -0.6391 -1.3481 1.2507 26 1 -0.4509 -2.9977 1.8922 27 1 -0.7412 -1.1557 3.8992 28 1 2.4214 0.3677 3.5304 29 1 3.6874 1.4644 5.3339 30 1 2.9298 1.2687 7.6670 31 1 -0.3719 -1.1176 6.4074 32 1 -0.4887 -3.7682 -0.5474 33 1 0.8607 -3.2043 -1.6714 34 1 2.5896 -4.0027 0.0032 35 1 1.2407 -4.5669 1.1275 RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300000674713.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 18:15:11 Heat of formation + Delta-G solvation = 265.296207 kcal Electronic energy + Delta-G solvation = -30410.033952 eV Core-core repulsion = 24998.170682 eV Total energy + Delta-G solvation = -5411.863271 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 326.095 amu Computer time = 15.49 seconds Orbital eigenvalues (eV) -42.95887 -42.83970 -42.72256 -42.65801 -42.36321 -41.12536 -39.40156 -37.74879 -36.24592 -35.12471 -32.32131 -31.71427 -30.90513 -28.84518 -27.63863 -23.47935 -23.43049 -22.00940 -20.69092 -19.27348 -18.23836 -17.44232 -17.01037 -16.81868 -16.05562 -15.14205 -14.94847 -14.69464 -14.37370 -14.12704 -13.92886 -13.78740 -13.70036 -13.36484 -13.30735 -13.22053 -13.08131 -12.95811 -12.79294 -12.73128 -12.69870 -12.58401 -12.38566 -12.34262 -12.23425 -12.17251 -11.88468 -11.29882 -11.10450 -10.96240 -10.66926 -10.49677 -10.48532 -10.21142 -10.04245 -9.90392 -9.75338 -9.09102 -8.85677 -7.69397 -7.56398 -7.06552 -3.89100 -3.40191 -2.34427 0.17636 0.26498 2.42503 2.64052 2.92550 3.62811 3.95940 4.10006 4.23670 4.42209 4.43313 4.84507 4.99702 5.06400 5.19769 5.26969 5.45279 5.46670 5.51740 5.54836 5.60509 5.75848 5.93534 5.98266 6.16140 6.26563 6.48856 6.54498 6.61284 6.87523 6.94884 7.05919 7.13340 8.04972 10.46672 10.86208 Molecular weight = 326.10amu Principal moments of inertia in cm(-1) A = 0.021614 B = 0.003385 C = 0.003217 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1295.117833 B = 8269.256272 C = 8701.049075 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.697 6.697 2 C 0.495 3.505 3 O -0.702 6.702 4 C -0.156 4.156 5 C -0.063 4.063 6 C -0.108 4.108 7 C 0.530 3.470 8 O -0.497 6.497 9 N -0.671 5.671 10 C 0.225 3.775 11 C -0.103 4.103 12 C -0.038 4.038 13 C -0.135 4.135 14 C 0.393 3.607 15 F -0.148 7.148 16 F -0.166 7.166 17 F -0.173 7.173 18 F -0.170 7.170 19 F -0.167 7.167 20 C -0.162 4.162 21 C -0.169 4.169 22 C -0.188 4.188 23 H 0.055 0.945 24 H 0.078 0.922 25 H 0.149 0.851 26 H 0.083 0.917 27 H 0.421 0.579 28 H 0.182 0.818 29 H 0.185 0.815 30 H 0.181 0.819 31 H 0.184 0.816 32 H 0.088 0.912 33 H 0.090 0.910 34 H 0.088 0.912 35 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.151 -5.081 8.328 9.823 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 -0.614 6.614 2 C 0.331 3.669 3 O -0.618 6.618 4 C -0.195 4.195 5 C -0.063 4.063 6 C -0.147 4.147 7 C 0.320 3.680 8 O -0.369 6.369 9 N -0.317 5.317 10 C 0.127 3.873 11 C -0.123 4.123 12 C -0.056 4.056 13 C -0.153 4.153 14 C 0.387 3.613 15 F -0.148 7.148 16 F -0.164 7.164 17 F -0.172 7.172 18 F -0.168 7.168 19 F -0.166 7.166 20 C -0.183 4.183 21 C -0.206 4.206 22 C -0.225 4.225 23 H 0.074 0.926 24 H 0.097 0.903 25 H 0.166 0.834 26 H 0.101 0.899 27 H 0.259 0.741 28 H 0.199 0.801 29 H 0.202 0.798 30 H 0.199 0.801 31 H 0.201 0.799 32 H 0.107 0.893 33 H 0.109 0.891 34 H 0.107 0.893 35 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges 1.807 -4.786 8.110 9.589 hybrid contribution -0.862 -0.584 1.406 1.749 sum 0.946 -5.370 9.516 10.967 Atomic orbital electron populations 1.90453 1.17980 1.90333 1.62638 1.18194 0.86292 0.86260 0.76109 1.90631 1.74184 1.34761 1.62253 1.22357 0.99257 0.97926 0.99994 1.20656 0.98865 0.90430 0.96386 1.21582 0.99565 1.03147 0.90403 1.21406 0.88900 0.75664 0.82004 1.90674 1.14150 1.53342 1.78754 1.43983 1.11710 1.58241 1.17730 1.17321 0.93630 0.92978 0.83364 1.22099 0.93777 0.92821 1.03629 1.21345 1.00133 0.98427 0.85690 1.21899 0.95276 1.00282 0.97889 1.26410 0.91887 1.03974 0.39072 2.00000 1.70794 1.44029 1.99977 1.99921 1.47089 1.71958 1.97448 1.99921 1.61315 1.67940 1.87990 1.99920 1.94834 1.27673 1.94369 1.99919 1.88281 1.33189 1.95203 1.21345 1.06460 1.04658 0.85823 1.22955 0.98308 1.03883 0.95458 1.23067 0.98801 0.98120 1.02472 0.92606 0.90319 0.83389 0.89853 0.74126 0.80137 0.79802 0.80149 0.79912 0.89307 0.89143 0.89305 0.89714 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 364. 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 -0.70 -20.98 14.50 -20.23 -0.29 -21.27 16 2 C 0.49 14.54 7.20 36.00 0.26 14.80 16 3 O -0.70 -23.46 18.00 -20.23 -0.36 -23.83 16 4 C -0.16 -3.64 5.15 -27.88 -0.14 -3.78 16 5 C -0.06 -1.17 1.29 -154.51 -0.20 -1.37 16 6 C -0.11 -1.79 4.99 -27.88 -0.14 -1.93 16 7 C 0.53 8.51 6.91 -10.99 -0.08 8.43 16 8 O -0.50 -9.14 11.73 5.55 0.07 -9.08 16 9 N -0.67 -8.07 5.34 -9.86 -0.05 -8.12 16 10 C 0.23 2.55 6.28 -83.69 -0.53 2.02 16 11 C -0.10 -1.19 8.66 -39.39 -0.34 -1.53 16 12 C -0.04 -0.30 10.04 -39.62 -0.40 -0.70 16 13 C -0.13 -1.20 8.62 -39.55 -0.34 -1.54 16 14 C 0.39 4.60 4.82 -39.61 -0.19 4.41 16 15 F -0.15 -2.99 16.66 2.25 0.04 -2.95 16 16 F -0.17 -2.77 15.30 2.25 0.03 -2.73 16 17 F -0.17 -2.97 15.30 2.25 0.03 -2.93 16 18 F -0.17 -2.85 15.31 2.25 0.03 -2.81 16 19 F -0.17 -2.87 15.32 2.25 0.03 -2.83 16 20 C -0.16 -1.69 8.53 -39.40 -0.34 -2.02 16 21 C -0.17 -2.71 9.90 -26.73 -0.26 -2.98 16 22 C -0.19 -2.85 9.93 -26.73 -0.27 -3.12 16 23 H 0.06 1.26 7.96 -51.93 -0.41 0.84 16 24 H 0.08 1.85 6.49 -51.93 -0.34 1.52 16 25 H 0.15 2.85 5.65 -51.93 -0.29 2.56 16 26 H 0.08 1.03 8.08 -51.93 -0.42 0.61 16 27 H 0.42 3.66 8.82 -40.82 -0.36 3.30 16 28 H 0.18 2.64 6.42 -52.49 -0.34 2.31 16 29 H 0.19 0.84 8.06 -52.48 -0.42 0.42 16 30 H 0.18 1.33 7.39 -52.48 -0.39 0.94 16 31 H 0.18 1.67 7.39 -52.48 -0.39 1.28 16 32 H 0.09 1.25 8.14 -51.93 -0.42 0.82 16 33 H 0.09 1.46 8.09 -51.93 -0.42 1.04 16 34 H 0.09 1.33 8.14 -51.93 -0.42 0.90 16 35 H 0.08 1.12 8.14 -51.93 -0.42 0.70 16 LS Contribution 318.54 15.07 4.80 4.80 Total: -1.00 -40.14 318.54 -3.68 -43.81 By element: Atomic # 1 Polarization: 22.29 SS G_CDS: -5.05 Total: 17.25 kcal Atomic # 6 Polarization: 13.66 SS G_CDS: -2.96 Total: 10.70 kcal Atomic # 7 Polarization: -8.07 SS G_CDS: -0.05 Total: -8.12 kcal Atomic # 8 Polarization: -53.59 SS G_CDS: -0.59 Total: -54.18 kcal Atomic # 9 Polarization: -14.43 SS G_CDS: 0.18 Total: -14.26 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -40.14 -3.68 -43.81 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. REAL300000674713.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 309.110 kcal (2) G-P(sol) polarization free energy of solvation -40.137 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 268.974 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.677 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.814 kcal (6) G-S(sol) free energy of system = (1) + (5) 265.296 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 15.49 seconds