Wall clock time and date at job start Mon Jan 13 2020 19:51:14 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 1.21574 * 1 3 3 C 1.47714 * 119.99951 * 2 1 4 4 C 1.39289 * 120.10487 * 133.33903 * 3 2 1 5 5 C 1.39150 * 119.75447 * 179.72153 * 4 3 2 6 Xx 1.56997 * 120.01030 * 180.27232 * 5 4 3 7 6 O 1.42009 * 119.99843 * 180.30277 * 6 5 4 8 7 O 1.41997 * 120.00406 * 0.29805 * 6 5 4 9 8 C 1.39613 * 119.97302 * 0.57417 * 5 4 3 10 9 C 1.37893 * 120.21540 * 359.69893 * 9 5 4 11 10 C 1.38487 * 120.24684 * 0.02562 * 10 9 5 12 11 F 1.35099 * 119.99194 * 180.02562 * 11 10 9 13 12 N 1.34782 * 119.99717 * 179.97438 * 2 1 3 14 13 C 1.46919 * 120.63069 * 354.86015 * 13 2 1 15 14 C 1.53195 * 108.77884 * 126.36899 * 14 13 2 16 15 C 1.53035 * 109.31181 * 54.62887 * 15 14 13 17 16 C 1.53001 * 109.44635 * 178.62459 * 16 15 14 18 17 C 1.50703 * 109.46849 * 295.06012 * 17 16 15 19 18 N 1.32100 * 126.53715 * 269.68403 * 18 17 16 20 19 N 1.28940 * 107.64551 * 179.87821 * 19 18 17 21 20 N 1.28787 * 108.88744 * 0.39534 * 20 19 18 22 21 N 1.28936 * 108.89742 * 359.75656 * 21 20 19 23 22 C 1.53042 * 109.54024 * 298.63677 * 16 15 14 24 23 C 1.46925 * 120.62636 * 174.82813 * 13 2 1 25 24 H 1.08000 * 120.12328 * 359.97438 * 4 3 2 26 25 H 0.96688 * 113.99961 * 180.02562 * 7 6 5 27 26 H 0.96699 * 113.99898 * 179.97438 * 8 6 5 28 27 H 1.08000 * 119.89447 * 179.67811 * 9 5 4 29 28 H 1.08004 * 119.87923 * 179.97438 * 10 9 5 30 29 H 1.09004 * 109.58554 * 246.15197 * 14 13 2 31 30 H 1.09003 * 109.59301 * 6.57342 * 14 13 2 32 31 H 1.08996 * 109.49890 * 174.58578 * 15 14 13 33 32 H 1.08996 * 109.49146 * 294.67886 * 15 14 13 34 33 H 1.09004 * 109.45747 * 58.66058 * 16 15 14 35 34 H 1.08993 * 109.47308 * 55.06328 * 17 16 15 36 35 H 1.09003 * 109.46786 * 175.06381 * 17 16 15 37 36 H 1.08994 * 109.49436 * 301.41327 * 23 16 15 38 37 H 1.09004 * 109.49708 * 181.31629 * 23 16 15 39 38 H 1.08994 * 109.59118 * 353.42722 * 24 13 2 40 39 H 1.08999 * 109.58006 * 113.84914 * 24 13 2 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 1.2157 0.0000 0.0000 3 6 1.9543 1.2792 0.0000 4 6 3.0198 1.4708 0.8764 5 6 3.7142 2.6766 0.8662 6 8 5.6246 4.1297 1.8408 7 8 5.3067 1.8627 2.7403 8 6 3.3340 3.6930 -0.0122 9 6 2.2753 3.5043 -0.8754 10 6 1.5816 2.3057 -0.8768 11 9 0.5455 2.1261 -1.7250 12 7 1.8896 -1.1673 0.0005 13 6 1.1734 -2.4450 0.1143 14 6 1.5903 -3.3495 -1.0497 15 6 3.1148 -3.4827 -1.0662 16 6 3.5325 -4.4130 -2.2068 17 6 3.0123 -5.8017 -1.9384 18 7 3.6384 -6.7632 -1.2838 19 7 2.8632 -7.7934 -1.2667 20 7 1.7768 -7.5081 -1.8968 21 7 1.8455 -6.2914 -2.3180 22 6 3.7468 -2.1045 -1.2749 23 6 3.3543 -1.1860 -0.1134 24 1 3.3086 0.6848 1.5585 25 1 6.3504 4.1711 2.4782 26 1 6.0587 2.0906 3.3038 27 1 3.8705 4.6303 -0.0154 28 1 1.9856 4.2944 -1.5523 29 1 1.4292 -2.9244 1.0593 30 1 0.0989 -2.2668 0.0719 31 1 1.1404 -4.3343 -0.9244 32 1 1.2532 -2.9118 -1.9892 33 1 3.4534 -3.8975 -0.1167 34 1 3.1189 -4.0452 -3.1457 35 1 4.6201 -4.4392 -2.2744 36 1 3.3893 -1.6787 -2.2124 37 1 4.8318 -2.2034 -1.3099 38 1 3.7188 -0.1771 -0.3061 39 1 3.7880 -1.5627 0.8129 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300019875933.mol2 40 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 19:51:14 Heat of formation + Delta-G solvation = 117.319556 kcal Electronic energy + Delta-G solvation = -28881.341086 eV Core-core repulsion = 24397.075405 eV Total energy + Delta-G solvation = -4484.265682 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.138 amu Computer time = 1.24 seconds Orbital eigenvalues (eV) -49.80947 -41.17735 -40.98018 -39.38252 -37.77939 -34.48487 -32.87826 -32.45713 -31.86732 -31.13398 -31.03450 -30.49933 -30.19240 -27.28263 -25.24540 -23.87197 -23.47753 -22.76065 -20.91741 -20.52311 -19.58436 -19.19755 -18.42008 -17.81826 -17.45101 -16.67106 -16.17332 -15.46744 -15.35131 -15.23221 -14.63223 -14.57006 -14.48522 -14.36890 -14.34388 -14.17351 -13.91469 -13.66153 -13.28682 -13.23336 -12.94509 -12.55970 -12.30596 -11.72585 -11.62479 -11.23361 -10.85659 -10.61866 -10.60423 -10.51258 -10.47814 -10.30881 -10.10745 -9.99219 -9.81968 -9.31408 -8.93573 -8.84026 -8.29830 -8.28203 -7.57952 -5.65932 -2.52587 -0.44444 -0.24265 1.86071 2.28310 2.53804 2.99169 3.31227 3.44883 3.64316 3.79357 4.23836 4.32594 4.51638 4.58718 4.61944 4.72693 4.78363 4.88373 4.95165 5.02443 5.16529 5.24061 5.28407 5.32075 5.47422 5.67277 5.80712 5.84861 5.95656 5.95974 6.13732 6.25950 6.27971 6.43446 6.70431 6.72223 6.97388 7.09002 7.27533 7.57296 7.61397 8.05700 8.16594 8.65903 11.41772 Molecular weight = 321.14amu Principal moments of inertia in cm(-1) A = 0.017044 B = 0.003366 C = 0.003018 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1642.420142 B = 8315.486443 C = 9276.605803 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.511 6.511 2 C 0.562 3.438 3 C -0.122 4.122 4 C -0.055 4.055 5 C 0.292 3.708 6 O -0.659 6.659 7 O -0.641 6.641 8 C -0.059 4.059 9 C -0.117 4.117 10 C 0.166 3.834 11 F -0.096 7.096 12 N -0.592 5.592 13 C 0.112 3.888 14 C -0.124 4.124 15 C -0.078 4.078 16 C 0.004 3.996 17 C 0.056 3.944 18 N -0.392 5.392 19 N -0.201 5.201 20 N -0.201 5.201 21 N -0.388 5.388 22 C -0.128 4.128 23 C 0.096 3.904 24 H 0.185 0.815 25 H 0.337 0.663 26 H 0.340 0.660 27 H 0.185 0.815 28 H 0.185 0.815 29 H 0.074 0.926 30 H 0.095 0.905 31 H 0.091 0.909 32 H 0.066 0.934 33 H 0.073 0.927 34 H 0.065 0.935 35 H 0.067 0.933 36 H 0.069 0.931 37 H 0.081 0.919 38 H 0.081 0.919 39 H 0.081 0.919 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.687 27.099 2.066 27.230 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 -0.387 6.387 2 C 0.348 3.652 3 C -0.126 4.126 4 C -0.073 4.073 5 C 0.280 3.720 6 O -0.488 6.488 7 O -0.470 6.470 8 C -0.077 4.077 9 C -0.135 4.135 10 C 0.145 3.855 11 F -0.074 7.074 12 N -0.324 5.324 13 C -0.009 4.009 14 C -0.162 4.162 15 C -0.098 4.098 16 C -0.037 4.037 17 C -0.226 4.226 18 N -0.256 5.256 19 N -0.192 5.192 20 N -0.192 5.192 21 N -0.253 5.253 22 C -0.167 4.167 23 C -0.027 4.027 24 H 0.202 0.798 25 H 0.172 0.828 26 H 0.175 0.825 27 H 0.202 0.798 28 H 0.202 0.798 29 H 0.092 0.908 30 H 0.113 0.887 31 H 0.110 0.890 32 H 0.085 0.915 33 H 0.092 0.908 34 H 0.084 0.916 35 H 0.086 0.914 36 H 0.088 0.912 37 H 0.100 0.900 38 H 0.099 0.901 39 H 0.099 0.901 Dipole moment (debyes) X Y Z Total from point charges -0.526 25.794 1.311 25.833 hybrid contribution 2.028 1.019 1.128 2.535 sum 1.502 26.813 2.439 26.966 Atomic orbital electron populations 1.90890 1.12240 1.86169 1.49372 1.17559 0.86879 0.82521 0.78289 1.19998 0.96675 0.97291 0.98658 1.21536 0.90155 0.97348 0.98276 1.28419 0.70229 0.93181 0.80174 1.93477 1.53698 1.41073 1.60579 1.93484 1.53539 1.38914 1.61096 1.21483 0.94623 1.01108 0.90500 1.21106 0.94194 0.97766 1.00429 1.17910 0.85965 0.92901 0.88713 1.91690 1.53735 1.95284 1.66698 1.48137 1.07970 1.05896 1.70377 1.21882 0.97954 0.81423 0.99658 1.21941 0.96182 1.00536 0.97513 1.21083 0.95037 0.93501 1.00169 1.19399 0.99293 0.87912 0.97081 1.25172 0.93307 0.98245 1.05877 1.74605 1.29554 0.98831 1.22632 1.77940 0.99791 1.21296 1.20195 1.77936 1.19257 1.07716 1.14327 1.74608 1.20383 1.05168 1.25137 1.21994 1.01433 0.95546 0.97680 1.22128 0.78922 1.01030 1.00584 0.79774 0.82768 0.82459 0.79834 0.79806 0.90817 0.88665 0.89023 0.91499 0.90828 0.91614 0.91449 0.91230 0.90024 0.90087 0.90065 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -0.51 -7.83 15.95 5.30 0.08 -7.75 16 2 C 0.56 6.69 7.05 -12.39 -0.09 6.61 16 3 C -0.12 -1.02 4.91 -104.96 -0.52 -1.54 16 4 C -0.05 -0.42 7.17 -38.85 -0.28 -0.70 16 5 C 0.29 2.29 9.79 -38.73 -0.38 1.91 16 6 O -0.66 -8.67 17.23 -57.73 -0.99 -9.67 16 7 O -0.64 -8.85 17.23 -57.73 -0.99 -9.85 16 8 C -0.06 -0.27 9.74 -39.19 -0.38 -0.65 16 9 C -0.12 -0.39 10.00 -39.62 -0.40 -0.78 16 10 C 0.17 1.13 7.26 -38.81 -0.28 0.85 16 11 F -0.10 -0.87 16.42 2.25 0.04 -0.83 16 12 N -0.59 -6.91 2.97 -173.93 -0.52 -7.42 16 13 C 0.11 1.53 6.44 -3.71 -0.02 1.51 16 14 C -0.12 -2.01 5.19 -26.61 -0.14 -2.15 16 15 C -0.08 -1.23 2.14 -90.58 -0.19 -1.42 16 16 C 0.00 0.08 5.32 -27.88 -0.15 -0.07 16 17 C 0.06 1.49 6.81 -156.72 -1.07 0.42 16 18 N -0.39 -11.56 12.43 32.44 0.40 -11.16 16 19 N -0.20 -6.32 13.47 60.35 0.81 -5.51 16 20 N -0.20 -6.29 13.47 60.35 0.81 -5.48 16 21 N -0.39 -11.27 11.71 32.44 0.38 -10.89 16 22 C -0.13 -1.45 5.36 -26.61 -0.14 -1.59 16 23 C 0.10 0.93 5.16 -3.71 -0.02 0.91 16 24 H 0.19 1.46 6.86 -52.49 -0.36 1.10 16 25 H 0.34 3.55 8.90 45.56 0.41 3.96 16 26 H 0.34 3.72 8.90 45.56 0.41 4.13 16 27 H 0.18 0.61 7.76 -52.49 -0.41 0.21 16 28 H 0.18 -0.01 8.06 -52.48 -0.42 -0.43 16 29 H 0.07 0.98 8.14 -51.93 -0.42 0.55 16 30 H 0.10 1.37 7.00 -51.93 -0.36 1.01 16 31 H 0.09 1.87 6.77 -51.93 -0.35 1.52 16 32 H 0.07 1.09 8.14 -51.93 -0.42 0.66 16 33 H 0.07 1.27 8.14 -51.93 -0.42 0.84 16 34 H 0.07 1.21 8.14 -51.93 -0.42 0.79 16 35 H 0.07 1.22 8.14 -51.93 -0.42 0.80 16 36 H 0.07 0.76 8.14 -51.93 -0.42 0.34 16 37 H 0.08 0.82 8.14 -51.93 -0.42 0.39 16 38 H 0.08 0.61 5.02 -51.93 -0.26 0.35 16 39 H 0.08 0.75 8.14 -51.93 -0.42 0.32 16 LS Contribution 337.63 15.07 5.09 5.09 Total: -1.00 -39.94 337.63 -3.68 -43.62 By element: Atomic # 1 Polarization: 21.28 SS G_CDS: -4.74 Total: 16.54 kcal Atomic # 6 Polarization: 7.36 SS G_CDS: -4.05 Total: 3.30 kcal Atomic # 7 Polarization: -42.35 SS G_CDS: 1.89 Total: -40.46 kcal Atomic # 8 Polarization: -25.36 SS G_CDS: -1.91 Total: -27.26 kcal Atomic # 9 Polarization: -0.87 SS G_CDS: 0.04 Total: -0.83 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -39.94 -3.68 -43.62 kcal The number of atoms in the molecule is 39 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. REAL300019875933.mol2 40 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 160.944 kcal (2) G-P(sol) polarization free energy of solvation -39.945 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 120.999 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.679 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.624 kcal (6) G-S(sol) free energy of system = (1) + (5) 117.320 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.24 seconds