Wall clock time and date at job start Fri Jan 17 2020 00:23:50 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 C 2 2 O 1.42902 * 1 3 3 C 1.35835 * 116.99650 * 2 1 4 4 C 1.38975 * 119.92352 * 270.02119 * 3 2 1 5 5 F 1.35103 * 119.92938 * 359.95204 * 4 3 2 6 6 C 1.37966 * 120.14164 * 179.97438 * 4 3 2 7 7 C 1.39853 * 119.99921 * 359.97438 * 6 4 3 8 8 C 1.47246 * 120.07339 * 180.02562 * 7 6 4 9 9 O 1.22339 * 119.99905 * 359.97438 * 8 7 6 10 10 O 1.22332 * 119.99737 * 180.02562 * 8 7 6 11 11 C 1.39906 * 119.85249 * 359.73297 * 7 6 4 12 12 C 1.38252 * 119.85596 * 0.54126 * 11 7 6 13 13 N 1.39990 * 120.00040 * 179.73546 * 12 11 7 14 14 C 1.46498 * 119.99850 * 359.97438 * 13 12 11 15 15 C 1.50700 * 109.47340 * 179.73047 * 14 13 12 16 16 C 1.37954 * 120.05918 * 254.68063 * 15 14 13 17 17 C 1.38393 * 120.12362 * 179.71704 * 16 15 14 18 18 C 1.38349 * 120.24114 * 0.55572 * 17 16 15 19 19 C 1.37999 * 120.12020 * 359.72328 * 18 17 16 20 20 C 1.39366 * 119.87871 * 359.97438 * 19 18 17 21 Xx 1.57002 * 120.12229 * 180.02562 * 20 19 18 22 21 O 1.41992 * 120.00165 * 226.60509 * 21 20 19 23 22 O 1.42004 * 119.99508 * 46.60926 * 21 20 19 24 23 H 1.08999 * 109.46559 * 180.02562 * 1 2 3 25 24 H 1.08992 * 109.47560 * 299.99980 * 1 2 3 26 25 H 1.08999 * 109.46841 * 60.01094 * 1 2 3 27 26 H 1.08003 * 120.00068 * 179.97438 * 6 4 3 28 27 H 1.07999 * 120.07046 * 180.27646 * 11 7 6 29 28 H 0.97002 * 120.00203 * 179.72405 * 13 12 11 30 29 H 1.09003 * 109.46970 * 299.72715 * 14 13 12 31 30 H 1.08999 * 109.47307 * 59.72419 * 14 13 12 32 31 H 1.08000 * 119.93882 * 359.97438 * 16 15 14 33 32 H 1.08001 * 119.88020 * 180.27380 * 17 16 15 34 33 H 1.07995 * 119.93762 * 179.74023 * 18 17 16 35 34 H 1.08004 * 120.05868 * 179.97438 * 19 18 17 36 35 H 0.96703 * 114.00155 * 5.57238 * 22 21 20 37 36 H 0.96690 * 114.00408 * 359.97438 * 23 21 20 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 8 1.4290 0.0000 0.0000 3 6 2.0456 1.2103 0.0000 4 6 2.3599 1.8283 -1.2045 5 9 2.0524 1.2234 -2.3728 6 6 2.9857 3.0578 -1.2097 7 6 3.3047 3.6853 -0.0012 8 6 3.9720 4.9978 -0.0049 9 8 4.2486 5.5404 -1.0660 10 8 4.2508 5.5452 1.0530 11 6 2.9827 3.0659 1.2112 12 6 2.3607 1.8312 1.2095 13 7 2.0422 1.2062 2.4209 14 6 2.3684 1.8603 3.6906 15 6 1.9183 0.9889 4.8348 16 6 0.7937 1.3259 5.5591 17 6 0.3758 0.5235 6.6064 18 6 1.0891 -0.6139 6.9404 19 6 2.2189 -0.9573 6.2262 20 6 2.6406 -0.1563 5.1665 21 8 4.9020 0.4451 4.0552 22 8 4.1089 -1.8782 3.9056 23 1 -0.3632 -1.0277 0.0005 24 1 -0.3634 0.5138 0.8899 25 1 -0.3633 0.5137 -0.8901 26 1 3.2293 3.5358 -2.1471 27 1 3.2233 3.5493 2.1465 28 1 1.6022 0.3417 2.4197 29 1 3.4456 2.0147 3.7534 30 1 1.8596 2.8227 3.7447 31 1 0.2358 2.2153 5.3058 32 1 -0.5077 0.7887 7.1681 33 1 0.7610 -1.2342 7.7612 34 1 2.7752 -1.8453 6.4880 35 1 4.7325 1.3023 4.4695 36 1 3.3920 -2.4776 4.1540 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 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. 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 REAL300018525197.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:23:50 Heat of formation + Delta-G solvation = -17.240405 kcal Electronic energy + Delta-G solvation = -27087.035923 eV Core-core repulsion = 22687.887401 eV Total energy + Delta-G solvation = -4399.148523 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.109 amu Computer time = 4.00 seconds Orbital eigenvalues (eV) -48.51742 -40.16158 -39.57070 -37.72892 -36.70824 -35.31735 -32.57149 -32.29767 -31.97039 -31.68882 -30.93783 -29.66477 -28.78592 -26.90127 -25.92468 -23.08365 -22.83114 -22.17205 -21.11351 -19.19104 -17.84685 -17.50432 -16.66250 -16.28131 -16.11314 -15.81964 -15.42859 -15.25995 -14.87410 -14.77619 -14.53795 -14.42622 -14.31910 -13.99586 -13.62651 -13.58838 -13.36972 -13.22422 -13.16717 -12.80116 -12.54623 -12.25861 -11.79494 -11.64006 -11.41522 -11.26545 -10.13221 -10.01066 -9.98030 -9.77356 -9.71416 -9.52725 -8.78911 -8.14821 -7.85734 -7.70975 -7.55464 -7.13411 -5.45226 -1.59261 0.42575 0.57672 1.32869 1.73096 2.81978 3.30206 3.58347 3.92501 3.98278 4.10073 4.33584 4.53514 4.57783 4.61660 4.79259 5.13274 5.13829 5.18758 5.26377 5.33967 5.41897 5.45381 5.49886 5.58385 5.60965 5.68749 5.81014 5.86863 5.93472 5.98170 6.07838 6.39358 6.64806 6.85698 7.07380 7.11952 7.34963 7.43837 7.63335 7.69601 10.24841 10.65767 Molecular weight = 307.11amu Principal moments of inertia in cm(-1) A = 0.013389 B = 0.004919 C = 0.004290 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2090.791773 B = 5691.305841 C = 6524.825918 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.027 3.973 2 O -0.319 6.319 3 C -0.004 4.004 4 C 0.103 3.897 5 F -0.135 7.135 6 C -0.129 4.129 7 C -0.067 4.067 8 C 0.522 3.478 9 O -0.676 6.676 10 O -0.676 6.676 11 C -0.137 4.137 12 C 0.207 3.793 13 N -0.664 5.664 14 C 0.150 3.850 15 C -0.113 4.113 16 C -0.070 4.070 17 C -0.126 4.126 18 C -0.083 4.083 19 C -0.126 4.126 20 C 0.175 3.825 21 O -0.559 6.559 22 O -0.595 6.595 23 H 0.092 0.908 24 H 0.042 0.958 25 H 0.047 0.953 26 H 0.149 0.851 27 H 0.145 0.855 28 H 0.407 0.593 29 H 0.103 0.897 30 H 0.093 0.907 31 H 0.152 0.848 32 H 0.143 0.857 33 H 0.149 0.851 34 H 0.154 0.846 35 H 0.312 0.688 36 H 0.306 0.694 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.900 -12.213 14.357 25.316 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 C -0.068 4.068 2 O -0.235 6.235 3 C -0.052 4.052 4 C 0.083 3.917 5 F -0.114 7.114 6 C -0.149 4.149 7 C -0.071 4.071 8 C 0.356 3.644 9 O -0.591 6.591 10 O -0.592 6.592 11 C -0.158 4.158 12 C 0.101 3.899 13 N -0.306 5.306 14 C 0.027 3.973 15 C -0.114 4.114 16 C -0.089 4.089 17 C -0.144 4.144 18 C -0.101 4.101 19 C -0.144 4.144 20 C 0.154 3.846 21 O -0.376 6.376 22 O -0.409 6.409 23 H 0.111 0.889 24 H 0.061 0.939 25 H 0.066 0.934 26 H 0.166 0.834 27 H 0.162 0.838 28 H 0.243 0.757 29 H 0.121 0.879 30 H 0.111 0.889 31 H 0.170 0.830 32 H 0.161 0.839 33 H 0.166 0.834 34 H 0.171 0.829 35 H 0.146 0.854 36 H 0.136 0.864 Dipole moment (debyes) X Y Z Total from point charges -15.606 -12.246 13.904 24.224 hybrid contribution -0.567 -0.798 -0.102 0.985 sum -16.173 -13.044 13.801 24.944 Atomic orbital electron populations 1.23083 0.80150 1.02882 1.00648 1.86130 1.19227 1.24076 1.94115 1.18062 1.07284 0.89664 0.90159 1.17725 1.01499 0.92312 0.80207 1.91456 1.91168 1.83060 1.45674 1.21479 0.99495 0.92686 1.01266 1.22786 0.93591 1.00291 0.90391 1.16525 0.78731 0.82245 0.86853 1.90771 1.63101 1.68070 1.37193 1.90753 1.63163 1.67834 1.37463 1.21124 1.01320 0.92851 1.00526 1.17884 0.95489 0.92049 0.84437 1.44749 1.61496 1.22277 1.02073 1.20788 1.02721 0.94333 0.79493 1.20219 0.95110 0.95744 1.00307 1.21250 0.93021 1.00311 0.94283 1.21478 1.00755 0.94680 0.97479 1.21312 0.92651 0.97228 0.98939 1.21562 0.96910 1.01912 0.93981 1.30628 0.76440 0.91228 0.86334 1.94233 1.34455 1.31127 1.77835 1.94220 1.37458 1.27938 1.81280 0.88933 0.93888 0.93397 0.83373 0.83766 0.75698 0.87928 0.88924 0.82997 0.83892 0.83360 0.82882 0.85415 0.86363 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 C 0.03 0.32 11.13 101.05 1.12 1.45 16 2 O -0.32 -5.32 9.50 -19.22 -0.18 -5.50 16 3 C 0.00 -0.07 5.75 -38.82 -0.22 -0.29 16 4 C 0.10 2.08 7.29 -39.41 -0.29 1.79 16 5 F -0.14 -2.60 17.10 2.25 0.04 -2.56 16 6 C -0.13 -2.93 9.56 -39.08 -0.37 -3.31 16 7 C -0.07 -1.69 5.87 -105.01 -0.62 -2.31 16 8 C 0.52 16.55 8.00 34.39 0.28 16.82 16 9 O -0.68 -23.24 17.23 -20.58 -0.35 -23.60 16 10 O -0.68 -22.84 17.23 -20.57 -0.35 -23.19 16 11 C -0.14 -2.91 8.85 -38.95 -0.34 -3.26 16 12 C 0.21 3.78 6.66 -83.63 -0.56 3.22 16 13 N -0.66 -9.58 5.72 -59.72 -0.34 -9.92 16 14 C 0.15 1.82 4.72 -5.19 -0.02 1.79 16 15 C -0.11 -1.07 5.25 -104.29 -0.55 -1.62 16 16 C -0.07 -0.43 9.66 -39.63 -0.38 -0.81 16 17 C -0.13 -0.56 10.04 -39.48 -0.40 -0.96 16 18 C -0.08 -0.39 10.03 -39.63 -0.40 -0.79 16 19 C -0.13 -0.97 9.87 -39.25 -0.39 -1.35 16 20 C 0.17 1.98 8.94 -38.73 -0.35 1.64 16 21 O -0.56 -12.11 16.78 -57.73 -0.97 -13.08 16 22 O -0.60 -12.47 17.89 -57.73 -1.03 -13.50 16 23 H 0.09 0.85 8.14 -51.93 -0.42 0.43 16 24 H 0.04 0.44 8.14 -51.93 -0.42 0.02 16 25 H 0.05 0.57 8.14 -51.93 -0.42 0.14 16 26 H 0.15 3.40 7.63 -52.48 -0.40 3.00 16 27 H 0.14 2.99 6.30 -52.49 -0.33 2.66 16 28 H 0.41 5.48 7.82 -40.82 -0.32 5.16 16 29 H 0.10 1.47 4.74 -51.93 -0.25 1.23 16 30 H 0.09 0.94 7.74 -51.93 -0.40 0.54 16 31 H 0.15 0.62 8.00 -52.49 -0.42 0.20 16 32 H 0.14 0.26 8.06 -52.49 -0.42 -0.16 16 33 H 0.15 0.28 8.06 -52.49 -0.42 -0.15 16 34 H 0.15 1.03 8.06 -52.48 -0.42 0.61 16 35 H 0.31 5.38 6.78 45.56 0.31 5.69 16 36 H 0.31 4.72 8.83 45.56 0.40 5.13 16 LS Contribution 329.53 15.07 4.97 4.97 Total: -1.00 -44.22 329.53 -5.66 -49.88 By element: Atomic # 1 Polarization: 28.44 SS G_CDS: -3.94 Total: 24.50 kcal Atomic # 6 Polarization: 15.50 SS G_CDS: -3.49 Total: 12.01 kcal Atomic # 7 Polarization: -9.58 SS G_CDS: -0.34 Total: -9.92 kcal Atomic # 8 Polarization: -75.99 SS G_CDS: -2.89 Total: -78.88 kcal Atomic # 9 Polarization: -2.60 SS G_CDS: 0.04 Total: -2.56 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -44.22 -5.66 -49.88 kcal The number of atoms in the molecule is 36 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. REAL300018525197.mol2 37 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 32.641 kcal (2) G-P(sol) polarization free energy of solvation -44.221 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -11.580 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.661 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.882 kcal (6) G-S(sol) free energy of system = (1) + (5) -17.240 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.00 seconds