Wall clock time and date at job start Mon Jan 13 2020 18:08:15 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 1.21916 * 1 3 3 O 1.21925 * 119.99968 * 2 1 4 4 C 1.50700 * 120.00186 * 179.71598 * 2 1 3 5 5 H 1.09000 * 115.54959 * 314.93193 * 4 2 1 6 6 C 1.53001 * 117.50156 * 169.26196 * 4 2 1 7 7 C 1.53002 * 117.49692 * 100.59864 * 4 2 1 8 8 H 1.09005 * 117.49993 * 214.98413 * 7 4 2 9 9 C 1.50695 * 117.52447 * 0.03344 * 7 4 2 10 10 O 1.21284 * 119.99785 * 58.81981 * 9 7 4 11 11 N 1.34775 * 119.99917 * 238.82430 * 9 7 4 12 12 C 1.39927 * 120.00204 * 185.61233 * 11 9 7 13 13 C 1.38853 * 120.06783 * 33.61092 * 12 11 9 14 14 C 1.38125 * 119.92753 * 180.02562 * 13 12 11 15 15 C 1.38269 * 120.07129 * 0.02562 * 14 13 12 16 16 C 1.38302 * 120.14151 * 0.02562 * 15 14 13 17 Xx 1.80999 * 119.96344 * 179.97438 * 16 15 14 18 17 F 9.44238 * 66.71224 * 267.83516 * 2 1 3 19 18 F 1.61002 * 90.00098 * 314.99775 * 17 16 15 20 19 F 1.61002 * 89.99902 * 134.99775 * 17 16 15 21 20 F 1.60997 * 90.00023 * 45.00133 * 17 16 15 22 21 F 1.61002 * 89.99767 * 224.99713 * 17 16 15 23 22 C 1.38090 * 120.06575 * 359.67600 * 16 15 14 24 23 H 1.09003 * 117.49536 * 359.97438 * 6 4 2 25 24 H 1.08996 * 117.50125 * 145.02371 * 6 4 2 26 25 H 0.97001 * 119.99919 * 5.61466 * 11 9 7 27 26 H 1.08001 * 120.03512 * 359.97438 * 13 12 11 28 27 H 1.08003 * 119.96980 * 180.02562 * 14 13 12 29 28 H 1.08002 * 119.92787 * 179.97438 * 15 14 13 30 29 H 1.08005 * 120.02906 * 180.02562 * 23 16 15 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0065 5 1 1.6063 -2.0560 0.7064 6 6 3.4807 -1.2514 -0.2467 7 6 2.5421 -1.7986 -1.3251 8 1 2.5506 -2.8743 -1.5011 9 6 2.3075 -0.9426 -2.5429 10 8 2.7059 0.2028 -2.5649 11 7 1.6549 -1.4497 -3.6075 12 6 1.5394 -0.6966 -4.7812 13 6 2.5628 0.1617 -5.1606 14 6 2.4456 0.9040 -6.3195 15 6 1.3104 0.7936 -7.1012 16 6 0.2888 -0.0596 -6.7255 17 9 -2.5139 -0.3276 -8.6669 18 9 -1.2503 1.4031 -7.8916 19 9 -1.1404 -1.8029 -7.6123 20 9 -0.2755 -0.2833 -9.0706 21 9 -2.1152 -0.1165 -6.4332 22 6 0.4026 -0.8091 -5.5713 23 1 3.9277 -0.2722 -0.4183 24 1 4.1063 -1.9674 0.2864 25 1 1.2651 -2.3367 -3.5601 26 1 3.4492 0.2493 -4.5498 27 1 3.2414 1.5715 -6.6155 28 1 1.2210 1.3755 -8.0066 29 1 -0.3954 -1.4755 -5.2786 RHF calculation, no. of doubly occupied orbitals= 56 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 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 REAL300000674708.mol2 30 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 18:08:15 Heat of formation + Delta-G solvation = 274.971814 kcal Electronic energy + Delta-G solvation = -26237.292845 eV Core-core repulsion = 21136.924378 eV Total energy + Delta-G solvation = -5100.368467 eV No. of doubly occupied orbitals = 56 Molecular weight (most abundant/longest-lived isotopes) = 298.064 amu Computer time = 28.81 seconds Orbital eigenvalues (eV) -43.82746 -43.59828 -42.38788 -42.23045 -41.60597 -41.05333 -39.30525 -37.37196 -35.24255 -34.74642 -32.23473 -31.64728 -30.40234 -25.20961 -23.41441 -23.00009 -22.16235 -20.14139 -18.46138 -17.76623 -16.92856 -16.63773 -15.88375 -15.19949 -14.84899 -14.50212 -14.44233 -14.21043 -14.00289 -13.93727 -13.75671 -13.59193 -13.09594 -13.03883 -12.91417 -12.71169 -12.54323 -12.42703 -12.38377 -12.26753 -12.19407 -11.93562 -11.57598 -11.38101 -11.36168 -11.01763 -10.23992 -10.06340 -10.01313 -9.85134 -9.69213 -9.61697 -8.82668 -7.69323 -7.56886 -7.24962 -4.24072 -3.21911 -2.19093 0.25652 0.33178 2.44335 2.60562 2.93868 3.76167 4.03711 4.15749 4.24630 4.40465 4.44603 4.85318 4.96194 5.07933 5.28564 5.31419 5.48143 5.50312 5.53479 5.66655 5.90711 6.07210 6.18827 6.45445 6.62707 6.86889 7.11010 8.11170 10.45905 10.85948 Molecular weight = 298.06amu Principal moments of inertia in cm(-1) A = 0.023105 B = 0.004412 C = 0.004188 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1211.576900 B = 6344.926278 C = 6683.779207 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.510 3.490 3 O -0.668 6.668 4 C -0.174 4.174 5 H 0.105 0.895 6 C -0.129 4.129 7 C -0.191 4.191 8 H 0.118 0.882 9 C 0.547 3.453 10 O -0.474 6.474 11 N -0.670 5.670 12 C 0.224 3.776 13 C -0.101 4.101 14 C -0.051 4.051 15 C -0.122 4.122 16 C 0.341 3.659 17 F -0.130 7.130 18 F -0.035 7.035 19 F -0.218 7.218 20 F -0.316 7.316 21 F -0.053 7.053 22 C -0.153 4.153 23 H 0.115 0.885 24 H 0.094 0.906 25 H 0.419 0.581 26 H 0.173 0.827 27 H 0.179 0.821 28 H 0.176 0.824 29 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.412 -5.238 -11.905 14.970 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 -0.612 6.612 2 C 0.343 3.657 3 O -0.581 6.581 4 C -0.195 4.195 5 H 0.124 0.876 6 C -0.166 4.166 7 C -0.212 4.212 8 H 0.135 0.865 9 C 0.336 3.664 10 O -0.344 6.344 11 N -0.315 5.315 12 C 0.126 3.874 13 C -0.121 4.121 14 C -0.069 4.069 15 C -0.141 4.141 16 C 0.331 3.669 17 F -0.130 7.130 18 F -0.033 7.033 19 F -0.215 7.215 20 F -0.312 7.312 21 F -0.051 7.051 22 C -0.174 4.174 23 H 0.133 0.867 24 H 0.112 0.888 25 H 0.257 0.743 26 H 0.190 0.810 27 H 0.196 0.804 28 H 0.193 0.807 29 H 0.196 0.804 Dipole moment (debyes) X Y Z Total from point charges 7.570 -4.078 -11.790 14.592 hybrid contribution -1.301 -1.266 -0.724 1.954 sum 6.269 -5.344 -12.513 14.981 Atomic orbital electron populations 1.90655 1.17598 1.90033 1.62867 1.17503 0.85923 0.85072 0.77178 1.90669 1.73799 1.32978 1.60690 1.24394 0.96750 1.05261 0.93083 0.87645 1.22887 0.93475 1.02786 0.97484 1.21925 1.12254 0.98176 0.88891 0.86455 1.20189 0.76301 0.87565 0.82327 1.90791 1.47562 1.16583 1.79435 1.43863 1.57136 1.19653 1.10894 1.17333 0.88412 0.94645 0.87052 1.21882 0.99639 0.94787 0.95805 1.21294 0.94469 0.98952 0.92209 1.21856 0.87411 1.00358 1.04449 1.26833 0.64220 0.99691 0.76134 1.99970 1.26750 1.90462 1.95837 1.99937 1.80347 1.41360 1.81686 1.99911 1.97398 1.45758 1.78470 1.99933 1.82889 1.85880 1.62450 1.99938 1.75612 1.60220 1.69335 1.21240 0.98627 1.04336 0.93174 0.86699 0.88774 0.74315 0.80973 0.80394 0.80719 0.80445 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 988. 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 -0.69 -24.17 18.00 -20.22 -0.36 -24.53 15 2 C 0.51 15.90 6.57 36.01 0.24 16.14 15 3 O -0.67 -22.83 16.51 -23.88 -0.39 -23.22 15 4 C -0.17 -3.92 6.27 -91.77 -0.58 -4.50 15 5 H 0.11 2.14 8.14 -51.93 -0.42 1.71 15 6 C -0.13 -2.37 9.56 -26.69 -0.26 -2.62 15 7 C -0.19 -3.27 6.19 -91.73 -0.57 -3.84 15 8 H 0.12 1.43 8.14 -51.93 -0.42 1.01 15 9 C 0.55 9.73 6.61 -10.99 -0.07 9.66 15 10 O -0.47 -10.18 12.83 -2.51 -0.03 -10.21 15 11 N -0.67 -8.73 5.34 -9.86 -0.05 -8.79 15 12 C 0.22 2.69 6.27 -83.69 -0.52 2.17 15 13 C -0.10 -1.05 8.66 -39.40 -0.34 -1.40 15 14 C -0.05 -0.39 10.04 -39.61 -0.40 -0.78 15 15 C -0.12 -1.15 8.62 -39.55 -0.34 -1.49 15 16 C 0.34 4.32 4.82 -39.61 -0.19 4.13 15 17 F -0.13 -2.63 16.66 2.25 0.04 -2.60 15 18 F -0.03 -0.55 15.31 2.25 0.03 -0.51 15 19 F -0.22 -4.04 15.29 2.25 0.03 -4.00 15 20 F -0.32 -5.93 15.30 2.25 0.03 -5.90 15 21 F -0.05 -0.90 15.33 2.25 0.03 -0.87 15 22 C -0.15 -1.82 8.53 -39.39 -0.34 -2.16 15 23 H 0.11 2.43 7.27 -51.93 -0.38 2.05 15 24 H 0.09 1.33 8.14 -51.93 -0.42 0.90 15 25 H 0.42 4.03 8.82 -40.82 -0.36 3.67 15 26 H 0.17 1.87 6.45 -52.49 -0.34 1.54 15 27 H 0.18 0.66 8.06 -52.48 -0.42 0.23 15 28 H 0.18 1.40 7.39 -52.49 -0.39 1.01 15 29 H 0.18 2.01 7.39 -52.48 -0.39 1.62 15 LS Contribution 282.51 15.07 4.26 4.26 Total: -1.00 -43.99 282.51 -3.32 -47.31 By element: Atomic # 1 Polarization: 17.29 SS G_CDS: -3.54 Total: 13.75 kcal Atomic # 6 Polarization: 18.68 SS G_CDS: -3.37 Total: 15.31 kcal Atomic # 7 Polarization: -8.73 SS G_CDS: -0.05 Total: -8.79 kcal Atomic # 8 Polarization: -57.17 SS G_CDS: -0.79 Total: -57.96 kcal Atomic # 9 Polarization: -14.05 SS G_CDS: 0.18 Total: -13.87 kcal Total LS contribution 4.26 Total: 4.26 kcal Total: -43.99 -3.32 -47.31 kcal The number of atoms in the molecule is 29 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. REAL300000674708.mol2 30 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 322.280 kcal (2) G-P(sol) polarization free energy of solvation -43.988 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 278.291 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.320 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.308 kcal (6) G-S(sol) free energy of system = (1) + (5) 274.972 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 28.81 seconds