Wall clock time and date at job start Tue Jan 14 2020 12:34:43 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 1.21914 * 1 3 3 O 1.21927 * 120.00088 * 2 1 4 4 C 1.50702 * 120.00189 * 179.73106 * 2 1 3 5 5 O 1.42897 * 109.49897 * 180.02562 * 4 2 1 6 6 C 1.53041 * 109.49364 * 300.15645 * 4 2 1 7 7 C 1.53045 * 109.53595 * 181.31330 * 6 4 2 8 8 C 1.53193 * 109.31516 * 298.63519 * 7 6 4 9 9 N 1.46927 * 108.77434 * 54.63325 * 8 7 6 10 10 C 1.34777 * 120.62976 * 126.40872 * 9 8 7 11 11 O 1.21589 * 119.99860 * 175.42181 * 10 9 8 12 12 N 1.34777 * 119.99877 * 355.43289 * 10 9 8 13 13 C 1.39937 * 119.99744 * 187.10135 * 12 10 9 14 14 C 1.38862 * 120.07359 * 33.56027 * 13 12 10 15 15 C 1.38111 * 119.93465 * 179.97438 * 14 13 12 16 16 C 1.38279 * 120.06796 * 359.97438 * 15 14 13 17 Xx 1.80998 * 119.93166 * 180.02562 * 16 15 14 18 17 F 9.67262 * 146.93084 * 298.37245 * 9 1 2 19 18 F 1.61003 * 90.00278 * 134.99924 * 17 16 15 20 19 F 1.61000 * 90.00308 * 314.99762 * 17 16 15 21 20 F 1.61004 * 90.00164 * 224.99972 * 17 16 15 22 21 F 1.60995 * 90.00200 * 44.99848 * 17 16 15 23 22 C 1.38277 * 120.14163 * 359.97438 * 16 15 14 24 23 C 1.38121 * 120.07003 * 359.79282 * 23 16 15 25 24 C 1.46927 * 118.73849 * 306.39249 * 9 8 7 26 25 H 0.96704 * 113.99417 * 299.99194 * 5 4 2 27 26 H 1.08998 * 109.46123 * 301.33770 * 6 4 2 28 27 H 1.09002 * 109.45988 * 61.29539 * 6 4 2 29 28 H 1.08995 * 109.49561 * 58.59281 * 7 6 4 30 29 H 1.09004 * 109.49172 * 178.68369 * 7 6 4 31 30 H 1.08994 * 109.58474 * 174.42309 * 8 7 6 32 31 H 1.09005 * 109.58349 * 294.85140 * 8 7 6 33 32 H 0.96998 * 119.99616 * 7.09470 * 12 10 9 34 33 H 1.08002 * 120.03317 * 359.95275 * 14 13 12 35 34 H 1.08003 * 119.96841 * 179.97438 * 15 14 13 36 35 H 1.08001 * 119.96749 * 180.02562 * 23 16 15 37 36 H 1.08004 * 120.03629 * 180.02562 * 24 23 16 38 37 H 1.08996 * 109.59080 * 293.81886 * 25 9 8 39 38 H 1.09006 * 109.58371 * 173.39030 * 25 9 8 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0061 5 8 3.3777 -1.0446 0.0055 6 6 1.6004 -2.1039 1.2573 7 6 2.3897 -3.4149 1.2812 8 6 2.0247 -4.2486 0.0489 9 7 2.2432 -3.4345 -1.1545 10 6 3.0161 -3.8896 -2.1605 11 8 3.1224 -3.2441 -3.1854 12 7 3.6711 -5.0603 -2.0304 13 6 4.5878 -5.4616 -3.0085 14 6 5.3475 -4.5135 -3.6810 15 6 6.2518 -4.9128 -4.6455 16 6 6.4015 -6.2552 -4.9415 17 9 8.6425 -7.2360 -7.3317 18 9 8.1109 -7.9467 -5.2337 19 9 7.0657 -5.6022 -7.1778 20 9 6.4907 -7.7767 -6.8244 21 9 8.6858 -5.7721 -5.5871 22 6 5.6474 -7.2019 -4.2729 23 6 4.7448 -6.8094 -3.3039 24 6 1.6029 -2.1149 -1.2406 25 1 3.6842 -0.5421 -0.7618 26 1 1.8398 -1.5196 2.1458 27 1 0.5327 -2.3230 1.2439 28 1 3.4576 -3.1968 1.2697 29 1 2.1415 -3.9725 2.1843 30 1 2.6553 -5.1367 0.0088 31 1 0.9769 -4.5440 0.1049 32 1 3.5070 -5.6246 -1.2587 33 1 5.2310 -3.4649 -3.4503 34 1 6.8426 -4.1758 -5.1692 35 1 5.7669 -8.2497 -4.5060 36 1 4.1563 -7.5494 -2.7818 37 1 0.5208 -2.2363 -1.2898 38 1 1.9553 -1.5952 -2.1316 RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300013477301.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:34:43 Heat of formation + Delta-G solvation = 212.126808 kcal Electronic energy + Delta-G solvation = -34850.857887 eV Core-core repulsion = 28897.043296 eV Total energy + Delta-G solvation = -5953.814591 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 357.106 amu Computer time = 12.53 seconds Orbital eigenvalues (eV) -43.37437 -43.33434 -42.72035 -42.48268 -42.45137 -41.52015 -39.98175 -38.52369 -36.54369 -35.48161 -34.77458 -32.66495 -32.30874 -32.15206 -30.40454 -29.30965 -25.57001 -24.08154 -23.72093 -22.81650 -21.32684 -19.93804 -19.04190 -18.57692 -17.70170 -16.57012 -16.18517 -15.86403 -15.80982 -15.25755 -14.96032 -14.66482 -14.62866 -14.46003 -14.30457 -14.15817 -14.10359 -13.78475 -13.64908 -13.38055 -13.23008 -13.13065 -13.11419 -12.87569 -12.68846 -12.58743 -12.51018 -12.45850 -12.43848 -12.30046 -12.18211 -12.01920 -11.48595 -11.33924 -11.20039 -11.04983 -10.90400 -10.83035 -10.56278 -10.48753 -10.15292 -9.92360 -9.91700 -9.15864 -8.57839 -7.89292 -7.75882 -7.06676 -4.04695 -3.69993 -2.28043 -0.04601 0.14271 2.00963 2.38754 2.91997 3.32382 3.45014 3.68459 3.96537 3.99288 4.50583 4.63444 4.70275 4.80183 4.94745 4.98982 5.05502 5.12848 5.23237 5.25875 5.37669 5.42567 5.51404 5.78733 5.81065 5.90971 5.98271 6.06735 6.16694 6.27508 6.40029 6.57379 6.65092 6.80715 7.46437 8.10978 8.39034 10.27160 10.64303 Molecular weight = 357.11amu Principal moments of inertia in cm(-1) A = 0.022075 B = 0.002394 C = 0.002294 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1268.102909 B =11694.413010 C =12202.219836 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.688 6.688 2 C 0.480 3.520 3 O -0.679 6.679 4 C 0.052 3.948 5 O -0.551 6.551 6 C -0.088 4.088 7 C -0.131 4.131 8 C 0.110 3.890 9 N -0.601 5.601 10 C 0.705 3.295 11 O -0.568 6.568 12 N -0.683 5.683 13 C 0.207 3.793 14 C -0.076 4.076 15 C -0.081 4.081 16 C 0.342 3.658 17 F -0.020 7.020 18 F -0.232 7.232 19 F -0.229 7.229 20 F -0.188 7.188 21 F -0.124 7.124 22 C -0.082 4.082 23 C -0.111 4.111 24 C 0.116 3.884 25 H 0.372 0.628 26 H 0.067 0.933 27 H 0.079 0.921 28 H 0.075 0.925 29 H 0.072 0.928 30 H 0.069 0.931 31 H 0.076 0.924 32 H 0.415 0.585 33 H 0.186 0.814 34 H 0.179 0.821 35 H 0.180 0.820 36 H 0.174 0.826 37 H 0.085 0.915 38 H 0.092 0.908 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.308 -20.107 -1.589 21.453 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 -0.604 6.604 2 C 0.313 3.687 3 O -0.594 6.594 4 C 0.007 3.993 5 O -0.356 6.356 6 C -0.126 4.126 7 C -0.169 4.169 8 C -0.013 4.013 9 N -0.336 5.336 10 C 0.407 3.593 11 O -0.444 6.444 12 N -0.333 5.333 13 C 0.108 3.892 14 C -0.097 4.097 15 C -0.099 4.099 16 C 0.333 3.667 17 F -0.020 7.020 18 F -0.229 7.229 19 F -0.226 7.226 20 F -0.187 7.187 21 F -0.123 7.123 22 C -0.100 4.100 23 C -0.131 4.131 24 C -0.006 4.006 25 H 0.219 0.781 26 H 0.086 0.914 27 H 0.098 0.902 28 H 0.094 0.906 29 H 0.090 0.910 30 H 0.087 0.913 31 H 0.094 0.906 32 H 0.255 0.745 33 H 0.203 0.797 34 H 0.196 0.804 35 H 0.197 0.803 36 H 0.191 0.809 37 H 0.103 0.897 38 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges 7.011 -19.498 -1.647 20.786 hybrid contribution 0.932 -0.736 -1.038 1.578 sum 7.943 -20.234 -2.685 21.903 Atomic orbital electron populations 1.90664 1.17523 1.90083 1.62134 1.18586 0.86515 0.86372 0.77180 1.90677 1.73867 1.33386 1.61480 1.23005 0.83470 0.99130 0.93654 1.86267 1.22271 1.77233 1.49878 1.21216 0.99801 0.94249 0.97354 1.21872 1.02145 0.96718 0.96155 1.21760 1.01433 0.92840 0.85299 1.47429 1.49865 1.19723 1.16580 1.15791 0.79054 0.80378 0.84106 1.90972 1.67567 1.57872 1.28002 1.42980 1.42486 1.23178 1.24657 1.17856 0.88751 0.92464 0.90121 1.21443 0.91188 1.02511 0.94528 1.21649 0.98551 0.92290 0.97439 1.26629 0.80138 0.89419 0.70498 1.99966 1.14635 1.99269 1.88093 1.99925 1.94738 1.30036 1.98215 1.99925 1.62435 1.95279 1.64982 1.99915 1.31186 1.97861 1.89696 1.99955 1.88088 1.53266 1.70968 1.21382 0.92087 1.03125 0.93448 1.20924 0.99199 0.95298 0.97714 1.22314 0.97862 0.79987 1.00399 0.78131 0.91384 0.90246 0.90624 0.90978 0.91291 0.90562 0.74468 0.79677 0.80391 0.80290 0.80855 0.89671 0.88937 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 196. 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 -22.29 17.60 -20.22 -0.36 -22.65 16 2 C 0.48 14.31 6.78 36.01 0.24 14.56 16 3 O -0.68 -22.79 17.27 -26.63 -0.46 -23.25 16 4 C 0.05 1.13 0.92 -91.65 -0.08 1.04 16 5 O -0.55 -11.67 11.80 -55.07 -0.65 -12.32 16 6 C -0.09 -1.61 4.82 -26.69 -0.13 -1.73 16 7 C -0.13 -1.61 5.94 -26.61 -0.16 -1.77 16 8 C 0.11 1.08 6.43 -3.71 -0.02 1.06 16 9 N -0.60 -8.16 2.91 -178.49 -0.52 -8.68 16 10 C 0.70 8.87 8.01 -86.92 -0.70 8.18 16 11 O -0.57 -9.01 13.56 5.29 0.07 -8.94 16 12 N -0.68 -5.14 5.25 -14.23 -0.07 -5.21 16 13 C 0.21 1.42 6.26 -83.69 -0.52 0.89 16 14 C -0.08 -0.62 8.65 -39.40 -0.34 -0.96 16 15 C -0.08 -0.67 8.61 -39.61 -0.34 -1.01 16 16 C 0.34 3.25 4.82 -39.55 -0.19 3.06 16 17 F -0.02 -0.33 16.66 2.25 0.04 -0.29 16 18 F -0.23 -3.41 15.31 2.25 0.03 -3.37 16 19 F -0.23 -3.65 15.30 2.25 0.03 -3.62 16 20 F -0.19 -2.86 15.30 2.25 0.03 -2.82 16 21 F -0.12 -1.79 15.31 2.25 0.03 -1.75 16 22 C -0.08 -0.51 8.61 -39.61 -0.34 -0.85 16 23 C -0.11 -0.46 9.96 -39.39 -0.39 -0.85 16 24 C 0.12 2.17 5.30 -3.71 -0.02 2.15 16 25 H 0.37 7.53 8.86 45.56 0.40 7.94 16 26 H 0.07 1.33 8.14 -51.93 -0.42 0.90 16 27 H 0.08 1.44 8.11 -51.93 -0.42 1.02 16 28 H 0.08 1.02 7.61 -51.93 -0.40 0.62 16 29 H 0.07 0.68 8.14 -51.93 -0.42 0.26 16 30 H 0.07 0.38 5.58 -51.93 -0.29 0.09 16 31 H 0.08 0.68 8.14 -51.93 -0.42 0.26 16 32 H 0.41 1.78 6.29 -40.82 -0.26 1.52 16 33 H 0.19 1.75 6.49 -52.49 -0.34 1.41 16 34 H 0.18 1.39 7.39 -52.48 -0.39 1.00 16 35 H 0.18 0.94 7.39 -52.49 -0.39 0.55 16 36 H 0.17 0.09 8.06 -52.48 -0.42 -0.33 16 37 H 0.09 1.65 7.98 -51.93 -0.41 1.24 16 38 H 0.09 1.85 7.03 -51.93 -0.37 1.49 16 LS Contribution 336.60 15.07 5.07 5.07 Total: -1.00 -41.83 336.60 -4.28 -46.11 By element: Atomic # 1 Polarization: 22.52 SS G_CDS: -4.55 Total: 17.97 kcal Atomic # 6 Polarization: 26.75 SS G_CDS: -3.00 Total: 23.75 kcal Atomic # 7 Polarization: -13.30 SS G_CDS: -0.59 Total: -13.89 kcal Atomic # 8 Polarization: -65.76 SS G_CDS: -1.39 Total: -67.15 kcal Atomic # 9 Polarization: -12.04 SS G_CDS: 0.18 Total: -11.86 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -41.83 -4.28 -46.11 kcal The number of atoms in the molecule is 38 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. REAL300013477301.mol2 39 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 258.238 kcal (2) G-P(sol) polarization free energy of solvation -41.827 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 216.410 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.283 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.111 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.127 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.53 seconds