Wall clock time and date at job start Fri Jan 17 2020 00:24:05 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 1.42896 * 1 3 3 C 1.35832 * 116.99835 * 2 1 4 4 C 1.38975 * 119.92494 * 89.99729 * 3 2 1 5 5 F 1.35097 * 119.93439 * 0.02562 * 4 3 2 6 6 C 1.37969 * 120.14163 * 179.97438 * 4 3 2 7 7 C 1.39852 * 119.99723 * 0.02562 * 6 4 3 8 8 C 1.47248 * 120.07390 * 180.02562 * 7 6 4 9 9 O 1.22342 * 119.99942 * 179.97438 * 8 7 6 10 10 O 1.22335 * 120.00075 * 359.97438 * 8 7 6 11 11 C 1.39905 * 119.85575 * 359.97438 * 7 6 4 12 12 C 1.38249 * 119.85566 * 0.02562 * 11 7 6 13 13 N 1.39991 * 119.99939 * 180.02562 * 12 11 7 14 14 C 1.46498 * 119.99899 * 359.97438 * 13 12 11 15 15 C 1.50703 * 109.46810 * 179.97438 * 14 13 12 16 16 C 1.38364 * 119.88376 * 269.72607 * 15 14 13 17 17 C 1.37972 * 120.12441 * 179.76816 * 16 15 14 18 18 C 1.39389 * 119.87789 * 0.53287 * 17 16 15 19 Xx 1.56999 * 120.12551 * 179.70090 * 18 17 16 20 19 O 1.42002 * 120.00174 * 180.02562 * 19 18 17 21 20 O 1.42002 * 119.99759 * 0.02562 * 19 18 17 22 21 C 1.39393 * 119.75601 * 359.72017 * 18 17 16 23 22 C 1.37977 * 119.87746 * 0.02562 * 22 18 17 24 23 H 1.09005 * 109.46667 * 179.97438 * 1 2 3 25 24 H 1.08998 * 109.47701 * 299.99851 * 1 2 3 26 25 H 1.09002 * 109.46810 * 60.00497 * 1 2 3 27 26 H 1.07995 * 120.00216 * 180.02562 * 6 4 3 28 27 H 1.08002 * 120.07150 * 179.72317 * 11 7 6 29 28 H 0.97001 * 119.99916 * 179.97438 * 13 12 11 30 29 H 1.08995 * 109.47703 * 300.00074 * 14 13 12 31 30 H 1.09007 * 109.47019 * 60.00756 * 14 13 12 32 31 H 1.08002 * 119.93778 * 0.02562 * 16 15 14 33 32 H 1.08005 * 120.06006 * 180.23247 * 17 16 15 34 33 H 0.96699 * 113.99955 * 180.02562 * 20 19 18 35 34 H 0.96700 * 113.99646 * 179.97438 * 21 19 18 36 35 H 1.08001 * 120.06171 * 179.97438 * 22 18 17 37 36 H 1.08001 * 119.94215 * 180.02562 * 23 22 18 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 2.3603 1.8281 1.2045 5 9 2.0527 1.2234 2.3728 6 6 2.9871 3.0571 1.2097 7 6 3.3066 3.6842 0.0012 8 6 3.9761 4.9957 0.0048 9 8 4.2554 5.5428 -1.0533 10 8 4.2530 5.5382 1.0657 11 6 2.9898 3.0622 -1.2113 12 6 2.3617 1.8306 -1.2095 13 7 2.0438 1.2053 -2.4210 14 6 2.3761 1.8562 -3.6906 15 6 1.9319 0.9817 -4.8348 16 6 2.7998 0.0414 -5.3610 17 6 2.3967 -0.7651 -6.4054 18 6 1.1162 -0.6237 -6.9377 19 8 -0.6509 -1.3868 -8.6713 20 8 1.5407 -2.5032 -8.6691 21 6 0.2478 0.3289 -6.4071 22 6 0.6596 1.1265 -5.3593 23 1 -0.3633 -1.0277 -0.0005 24 1 -0.3634 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8901 26 1 3.2309 3.5350 2.1470 27 1 3.2309 3.5453 -2.1466 28 1 1.6034 0.3410 -2.4197 29 1 1.8677 2.8185 -3.7497 30 1 3.4537 2.0103 -3.7487 31 1 3.7933 -0.0644 -4.9508 32 1 3.0737 -1.5014 -6.8129 33 1 -0.8442 -1.9903 -9.4018 34 1 1.1673 -3.0149 -9.3998 35 1 -0.7453 0.4429 -6.8160 36 1 -0.0126 1.8645 -4.9471 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 REAL300018525198.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 00:24:05 Heat of formation + Delta-G solvation = -39.794000 kcal Electronic energy + Delta-G solvation = -26023.289071 eV Core-core repulsion = 21623.162551 eV Total energy + Delta-G solvation = -4400.126520 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 = 3.17 seconds Orbital eigenvalues (eV) -48.45850 -40.51297 -39.60257 -37.67122 -36.62254 -35.20796 -32.51378 -32.26158 -32.24489 -31.97123 -31.62012 -29.56793 -28.64096 -26.82840 -25.75655 -23.66796 -22.92061 -22.20270 -21.19332 -19.12267 -17.82565 -17.46945 -16.44759 -16.38799 -16.16331 -15.79605 -15.68683 -15.17743 -14.86743 -14.73190 -14.63305 -14.58709 -14.46262 -14.24511 -14.13938 -13.82841 -13.72955 -13.22247 -13.17345 -12.78340 -12.37301 -12.22568 -12.16013 -11.61031 -11.33567 -11.23000 -10.38745 -10.27694 -10.15875 -10.07340 -9.83767 -9.71962 -9.13847 -8.06695 -7.85614 -7.71214 -7.53255 -7.27862 -5.49403 -2.24986 -0.04040 0.19462 1.39108 1.82211 2.45672 3.35282 3.57737 3.64318 3.79365 3.88398 4.04564 4.11729 4.16818 4.70757 4.72366 4.97524 5.04990 5.06108 5.18953 5.27722 5.29755 5.32014 5.47511 5.51994 5.58683 5.61026 5.62334 5.71256 5.88496 6.04200 6.18160 6.49844 6.73580 7.00744 7.17346 7.22601 7.28795 7.46860 7.57308 7.81838 10.25693 10.67003 Molecular weight = 307.11amu Principal moments of inertia in cm(-1) A = 0.016935 B = 0.003417 C = 0.003006 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1653.002613 B = 8192.792476 C = 9313.581122 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 -0.322 6.322 3 C -0.026 4.026 4 C 0.108 3.892 5 F -0.140 7.140 6 C -0.156 4.156 7 C -0.061 4.061 8 C 0.521 3.479 9 O -0.680 6.680 10 O -0.678 6.678 11 C -0.156 4.156 12 C 0.206 3.794 13 N -0.744 5.744 14 C 0.164 3.836 15 C -0.089 4.089 16 C -0.054 4.054 17 C -0.109 4.109 18 C 0.327 3.673 19 O -0.678 6.678 20 O -0.676 6.676 21 C -0.109 4.109 22 C -0.056 4.056 23 H 0.089 0.911 24 H 0.045 0.955 25 H 0.042 0.958 26 H 0.142 0.858 27 H 0.139 0.861 28 H 0.401 0.599 29 H 0.084 0.916 30 H 0.085 0.915 31 H 0.171 0.829 32 H 0.175 0.825 33 H 0.332 0.668 34 H 0.332 0.668 35 H 0.174 0.826 36 H 0.170 0.830 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.351 -12.679 -8.874 17.585 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 -0.239 6.239 3 C -0.075 4.075 4 C 0.088 3.912 5 F -0.118 7.118 6 C -0.177 4.177 7 C -0.064 4.064 8 C 0.355 3.645 9 O -0.597 6.597 10 O -0.593 6.593 11 C -0.179 4.179 12 C 0.105 3.895 13 N -0.378 5.378 14 C 0.041 3.959 15 C -0.089 4.089 16 C -0.072 4.072 17 C -0.126 4.126 18 C 0.317 3.683 19 O -0.507 6.507 20 O -0.505 6.505 21 C -0.127 4.127 22 C -0.074 4.074 23 H 0.107 0.893 24 H 0.063 0.937 25 H 0.060 0.940 26 H 0.160 0.840 27 H 0.157 0.843 28 H 0.237 0.763 29 H 0.102 0.898 30 H 0.103 0.897 31 H 0.189 0.811 32 H 0.192 0.808 33 H 0.167 0.833 34 H 0.167 0.833 35 H 0.191 0.809 36 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges -7.584 -11.506 -7.835 15.852 hybrid contribution -1.339 -2.046 -1.596 2.920 sum -8.923 -13.552 -9.431 18.767 Atomic orbital electron populations 1.23035 0.80646 1.02514 1.00562 1.86096 1.19050 1.24566 1.94169 1.17941 1.08966 0.90376 0.90170 1.17737 1.01161 0.92246 0.80094 1.91435 1.91237 1.83141 1.46011 1.21268 1.02224 0.93255 1.00958 1.22657 0.93364 0.99818 0.90606 1.16578 0.78705 0.82437 0.86747 1.90743 1.63399 1.68013 1.37500 1.90763 1.63136 1.68178 1.37267 1.20961 1.03398 0.93491 1.00035 1.17666 0.95683 0.91832 0.84347 1.44286 1.68738 1.23605 1.01157 1.20241 1.01814 0.94292 0.79599 1.20538 0.93823 0.96831 0.97717 1.21310 1.01396 0.92334 0.92153 1.21715 0.93864 1.01854 0.95207 1.28684 0.90207 0.80998 0.68385 1.93494 1.42055 1.59657 1.55479 1.93496 1.40192 1.61346 1.55493 1.21700 1.03348 0.92439 0.95217 1.21291 0.96199 0.97681 0.92233 0.89265 0.93663 0.93975 0.83989 0.84334 0.76321 0.89819 0.89734 0.81146 0.80815 0.83297 0.83276 0.80856 0.81263 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 0.31 11.13 101.05 1.12 1.43 16 2 O -0.32 -4.81 9.49 -19.21 -0.18 -4.99 16 3 C -0.03 -0.44 5.75 -38.82 -0.22 -0.67 16 4 C 0.11 2.08 7.29 -39.41 -0.29 1.79 16 5 F -0.14 -2.61 17.10 2.25 0.04 -2.57 16 6 C -0.16 -3.46 9.56 -39.08 -0.37 -3.84 16 7 C -0.06 -1.49 5.87 -105.01 -0.62 -2.10 16 8 C 0.52 16.14 8.00 34.39 0.28 16.42 16 9 O -0.68 -22.46 17.23 -20.58 -0.35 -22.81 16 10 O -0.68 -23.03 17.23 -20.57 -0.35 -23.39 16 11 C -0.16 -3.07 8.85 -38.95 -0.34 -3.42 16 12 C 0.21 3.29 6.66 -83.63 -0.56 2.73 16 13 N -0.74 -8.16 5.72 -59.72 -0.34 -8.50 16 14 C 0.16 1.36 5.03 -5.19 -0.03 1.34 16 15 C -0.09 -0.51 5.26 -104.52 -0.55 -1.06 16 16 C -0.05 -0.28 9.68 -39.63 -0.38 -0.67 16 17 C -0.11 -0.75 9.75 -39.25 -0.38 -1.13 16 18 C 0.33 3.05 9.80 -38.72 -0.38 2.67 16 19 O -0.68 -10.71 17.25 -57.73 -1.00 -11.71 16 20 O -0.68 -10.72 17.25 -57.73 -1.00 -11.71 16 21 C -0.11 -0.74 9.75 -39.25 -0.38 -1.12 16 22 C -0.06 -0.28 9.68 -39.63 -0.38 -0.66 16 23 H 0.09 0.77 8.14 -51.93 -0.42 0.35 16 24 H 0.04 0.53 8.14 -51.93 -0.42 0.11 16 25 H 0.04 0.41 8.14 -51.93 -0.42 -0.01 16 26 H 0.14 3.24 7.63 -52.49 -0.40 2.84 16 27 H 0.14 2.65 6.30 -52.49 -0.33 2.32 16 28 H 0.40 3.89 7.82 -40.82 -0.32 3.57 16 29 H 0.08 0.70 7.89 -51.93 -0.41 0.29 16 30 H 0.08 0.73 7.89 -51.93 -0.41 0.32 16 31 H 0.17 0.60 8.06 -52.49 -0.42 0.18 16 32 H 0.17 1.18 7.77 -52.48 -0.41 0.77 16 33 H 0.33 4.33 8.90 45.56 0.41 4.74 16 34 H 0.33 4.34 8.90 45.56 0.41 4.75 16 35 H 0.17 1.14 7.77 -52.49 -0.41 0.73 16 36 H 0.17 0.52 8.06 -52.49 -0.42 0.10 16 LS Contribution 334.77 15.07 5.04 5.04 Total: -1.00 -42.23 334.77 -5.62 -47.85 By element: Atomic # 1 Polarization: 25.04 SS G_CDS: -3.99 Total: 21.05 kcal Atomic # 6 Polarization: 15.21 SS G_CDS: -3.49 Total: 11.72 kcal Atomic # 7 Polarization: -8.16 SS G_CDS: -0.34 Total: -8.50 kcal Atomic # 8 Polarization: -71.72 SS G_CDS: -2.88 Total: -74.61 kcal Atomic # 9 Polarization: -2.61 SS G_CDS: 0.04 Total: -2.57 kcal Total LS contribution 5.04 Total: 5.04 kcal Total: -42.23 -5.62 -47.85 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. REAL300018525198.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 8.060 kcal (2) G-P(sol) polarization free energy of solvation -42.233 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -34.173 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.621 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.854 kcal (6) G-S(sol) free energy of system = (1) + (5) -39.794 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.17 seconds