Wall clock time and date at job start Mon Jan 13 2020 17:49:48 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 1.21579 * 1 3 3 N 1.34771 * 120.00214 * 2 1 4 4 C 1.39868 * 119.99985 * 5.29509 * 3 2 1 5 5 C 1.38934 * 120.00949 * 213.37960 * 4 3 2 6 6 C 1.38211 * 120.16331 * 179.97438 * 5 4 3 7 7 C 1.38057 * 120.18676 * 359.74502 * 6 5 4 8 8 C 1.39348 * 120.03178 * 0.50398 * 7 6 5 9 9 C 1.48484 * 120.08560 * 179.76820 * 8 7 6 10 10 N 1.32849 * 126.65889 * 359.73074 * 9 8 7 11 11 N 1.28927 * 107.55287 * 179.97438 * 10 9 8 12 12 N 1.28734 * 109.10838 * 359.97438 * 11 10 9 13 13 N 1.28930 * 109.10507 * 0.02562 * 12 11 10 14 14 C 1.38709 * 120.01981 * 33.35556 * 4 3 2 15 15 C 1.47694 * 119.99493 * 180.02562 * 2 1 3 16 16 C 1.39295 * 120.10318 * 179.72237 * 15 2 1 17 17 C 1.39148 * 119.75067 * 179.74238 * 16 15 2 18 Xx 1.57004 * 120.01571 * 180.23041 * 17 16 15 19 18 O 1.41993 * 120.00235 * 180.30427 * 18 17 16 20 19 O 1.41996 * 119.99678 * 0.29900 * 18 17 16 21 20 C 1.39622 * 119.97202 * 0.53318 * 17 16 15 22 21 C 1.37902 * 120.21987 * 359.74267 * 21 17 16 23 22 C 1.38477 * 120.24572 * 359.97438 * 22 21 17 24 23 F 1.35097 * 119.98635 * 179.97438 * 23 22 21 25 24 H 0.97000 * 119.99722 * 185.28459 * 3 2 1 26 25 H 1.08003 * 119.92246 * 359.97438 * 5 4 3 27 26 H 1.07999 * 119.90682 * 180.02562 * 6 5 4 28 27 H 1.07999 * 119.98688 * 180.27834 * 7 6 5 29 28 H 1.08004 * 120.09029 * 0.04102 * 14 4 3 30 29 H 1.07994 * 120.12470 * 0.02562 * 16 15 2 31 30 H 0.96700 * 114.00226 * 180.02562 * 19 18 17 32 31 H 0.96700 * 113.99891 * 179.97438 * 20 18 17 33 32 H 1.07998 * 119.88814 * 179.71828 * 21 17 16 34 33 H 1.07992 * 119.87416 * 179.97438 * 22 21 17 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 1.2158 0.0000 0.0000 3 7 1.8897 1.1671 0.0000 4 6 1.1949 2.3759 0.1118 5 6 1.6650 3.5103 -0.5381 6 6 0.9806 4.7062 -0.4303 7 6 -0.1764 4.7787 0.3194 8 6 -0.6523 3.6471 0.9788 9 6 -1.8937 3.7251 1.7896 10 7 -2.6499 4.8005 1.9810 11 7 -3.6319 4.4549 2.7415 12 7 -3.5202 3.2059 3.0328 13 7 -2.4645 2.7327 2.4636 14 6 0.0360 2.4425 0.8711 15 6 1.9541 -1.2791 -0.0006 16 6 3.3471 -1.2818 -0.0064 17 6 4.0353 -2.4911 -0.0015 18 8 6.3073 -3.7356 -0.0040 19 8 6.3232 -1.2762 -0.0021 20 6 3.3291 -3.6956 -0.0020 21 6 1.9501 -3.6916 -0.0020 22 6 1.2560 -2.4934 -0.0010 23 9 -0.0950 -2.4956 -0.0015 24 1 2.8566 1.1688 -0.0774 25 1 2.5674 3.4575 -1.1291 26 1 1.3495 5.5854 -0.9376 27 1 -0.7111 5.7138 0.3978 28 1 -0.3311 1.5619 1.3773 29 1 3.8909 -0.3487 -0.0101 30 1 7.2697 -3.6408 -0.0042 31 1 7.2842 -1.3835 -0.0025 32 1 3.8647 -4.6334 -0.0027 33 1 1.4095 -4.6265 -0.0028 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 REAL300019647730.mol2 34 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 17:49:48 Heat of formation + Delta-G solvation = 157.380557 kcal Electronic energy + Delta-G solvation = -26310.246041 eV Core-core repulsion = 21909.651970 eV Total energy + Delta-G solvation = -4400.594071 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.091 amu Computer time = 1.75 seconds Orbital eigenvalues (eV) -49.65965 -41.15844 -41.00028 -39.57339 -38.08583 -35.07655 -32.87999 -32.46736 -31.87842 -31.58760 -31.05399 -30.70312 -29.37187 -28.25021 -25.28579 -23.69320 -23.10088 -22.31492 -20.95480 -20.11713 -19.92748 -18.83397 -17.71933 -17.58950 -16.77063 -16.54993 -15.80973 -15.59719 -15.34590 -15.26363 -14.79895 -14.54105 -14.37750 -14.15743 -14.14808 -14.08848 -13.89416 -13.50125 -13.19594 -12.62552 -12.46374 -12.06031 -11.41134 -11.18651 -10.62343 -10.56834 -10.53355 -10.48510 -10.26833 -10.06603 -9.95885 -9.33217 -9.05087 -9.01003 -8.45157 -8.43172 -8.01728 -7.23972 -5.68092 -2.53508 -0.52532 -0.22995 1.46142 1.71670 1.96355 2.47269 2.76201 3.02077 3.27304 3.44880 3.64021 3.88620 3.95325 4.27592 4.47337 4.52055 4.72256 4.79581 4.85425 5.01238 5.10765 5.24208 5.33851 5.43241 5.62429 5.77857 5.92507 6.27423 6.41974 6.51527 6.77865 6.91498 7.07438 7.11029 7.25869 7.31936 7.56218 7.74927 7.88762 7.94244 8.48417 11.25241 Molecular weight = 315.09amu Principal moments of inertia in cm(-1) A = 0.017080 B = 0.003510 C = 0.003054 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1638.954061 B = 7974.312868 C = 9166.648274 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.469 6.469 2 C 0.555 3.445 3 N -0.659 5.659 4 C 0.129 3.871 5 C -0.155 4.155 6 C -0.103 4.103 7 C -0.111 4.111 8 C 0.066 3.934 9 C 0.078 3.922 10 N -0.369 5.369 11 N -0.191 5.191 12 N -0.191 5.191 13 N -0.364 5.364 14 C -0.100 4.100 15 C -0.129 4.129 16 C -0.052 4.052 17 C 0.292 3.708 18 O -0.658 6.658 19 O -0.650 6.650 20 C -0.054 4.054 21 C -0.119 4.119 22 C 0.180 3.820 23 F -0.083 7.083 24 H 0.408 0.592 25 H 0.121 0.879 26 H 0.126 0.874 27 H 0.132 0.868 28 H 0.142 0.858 29 H 0.181 0.819 30 H 0.337 0.663 31 H 0.339 0.661 32 H 0.185 0.815 33 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.672 -14.244 -9.495 24.603 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 -0.342 6.342 2 C 0.340 3.660 3 N -0.305 5.305 4 C 0.037 3.963 5 C -0.176 4.176 6 C -0.122 4.122 7 C -0.132 4.132 8 C 0.062 3.938 9 C -0.200 4.200 10 N -0.235 5.235 11 N -0.182 5.182 12 N -0.182 5.182 13 N -0.230 5.230 14 C -0.122 4.122 15 C -0.133 4.133 16 C -0.071 4.071 17 C 0.280 3.720 18 O -0.487 6.487 19 O -0.479 6.479 20 C -0.072 4.072 21 C -0.138 4.138 22 C 0.159 3.841 23 F -0.061 7.061 24 H 0.245 0.755 25 H 0.139 0.861 26 H 0.144 0.856 27 H 0.150 0.850 28 H 0.160 0.840 29 H 0.198 0.802 30 H 0.172 0.828 31 H 0.174 0.826 32 H 0.202 0.798 33 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 14.255 -14.206 -8.827 21.976 hybrid contribution 3.340 -0.081 -0.492 3.377 sum 17.595 -14.286 -9.319 24.506 Atomic orbital electron populations 1.91052 1.11763 1.85908 1.45436 1.17556 0.87290 0.82585 0.78569 1.43162 1.10494 1.04247 1.72562 1.17403 0.95177 0.84408 0.99313 1.20703 1.02154 0.92560 1.02153 1.20770 0.95169 0.96950 0.99293 1.21267 0.96075 0.98780 0.97071 1.17477 0.90548 0.92413 0.93407 1.23673 0.99852 0.89995 1.06446 1.74842 1.03811 1.27873 1.16967 1.77928 1.18135 1.08442 1.13682 1.77945 1.13375 1.04942 1.21930 1.74894 1.06009 1.29420 1.12657 1.21123 0.94302 0.98799 0.97999 1.20015 0.89117 0.94982 1.09211 1.21467 0.89687 1.00005 0.95913 1.28375 0.43925 0.92381 1.07312 1.93481 1.23263 1.31941 1.99985 1.93476 1.23450 1.30985 1.99986 1.21523 0.90534 0.99589 0.95515 1.21168 0.89743 0.99023 1.03847 1.17989 0.79110 0.92297 0.94686 1.91762 1.25749 1.96965 1.91614 0.75497 0.86114 0.85638 0.85033 0.84016 0.80179 0.82757 0.82569 0.79764 0.79609 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.47 -8.39 13.02 5.30 0.07 -8.32 16 2 C 0.56 7.16 7.50 -12.40 -0.09 7.07 16 3 N -0.66 -7.76 5.28 -10.79 -0.06 -7.82 16 4 C 0.13 2.03 6.27 -83.76 -0.53 1.51 16 5 C -0.15 -2.11 9.95 -39.33 -0.39 -2.50 16 6 C -0.10 -1.53 10.03 -39.66 -0.40 -1.93 16 7 C -0.11 -2.15 9.70 -39.24 -0.38 -2.53 16 8 C 0.07 1.53 5.87 -104.92 -0.62 0.91 16 9 C 0.08 2.25 7.93 -156.44 -1.24 1.01 16 10 N -0.37 -11.25 12.15 32.14 0.39 -10.86 16 11 N -0.19 -6.11 13.45 60.35 0.81 -5.30 16 12 N -0.19 -6.15 13.46 60.35 0.81 -5.34 16 13 N -0.36 -11.30 12.15 32.14 0.39 -10.91 16 14 C -0.10 -2.07 8.30 -39.07 -0.32 -2.39 16 15 C -0.13 -1.11 5.87 -104.96 -0.62 -1.73 16 16 C -0.05 -0.37 9.24 -38.85 -0.36 -0.73 16 17 C 0.29 2.25 9.79 -38.73 -0.38 1.87 16 18 O -0.66 -8.57 17.23 -57.73 -0.99 -9.56 16 19 O -0.65 -8.64 17.23 -57.73 -0.99 -9.63 16 20 C -0.05 -0.25 9.74 -39.19 -0.38 -0.63 16 21 C -0.12 -0.46 10.00 -39.62 -0.40 -0.86 16 22 C 0.18 1.39 7.29 -38.81 -0.28 1.11 16 23 F -0.08 -0.92 15.54 2.25 0.03 -0.88 16 24 H 0.41 3.15 6.86 -40.82 -0.28 2.87 16 25 H 0.12 1.20 8.06 -52.48 -0.42 0.77 16 26 H 0.13 1.44 8.06 -52.49 -0.42 1.02 16 27 H 0.13 2.58 7.88 -52.49 -0.41 2.17 16 28 H 0.14 3.24 6.24 -52.48 -0.33 2.91 16 29 H 0.18 1.09 6.11 -52.49 -0.32 0.76 16 30 H 0.34 3.49 8.90 45.56 0.41 3.89 16 31 H 0.34 3.56 8.90 45.56 0.41 3.96 16 32 H 0.19 0.63 7.76 -52.49 -0.41 0.23 16 33 H 0.19 0.12 8.06 -52.49 -0.42 -0.30 16 LS Contribution 313.82 15.07 4.73 4.73 Total: -1.00 -42.04 313.82 -3.40 -45.44 By element: Atomic # 1 Polarization: 20.49 SS G_CDS: -2.21 Total: 18.28 kcal Atomic # 6 Polarization: 6.56 SS G_CDS: -6.38 Total: 0.17 kcal Atomic # 7 Polarization: -42.57 SS G_CDS: 2.35 Total: -40.22 kcal Atomic # 8 Polarization: -25.60 SS G_CDS: -1.92 Total: -27.52 kcal Atomic # 9 Polarization: -0.92 SS G_CDS: 0.03 Total: -0.88 kcal Total LS contribution 4.73 Total: 4.73 kcal Total: -42.04 -3.40 -45.44 kcal The number of atoms in the molecule is 33 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. REAL300019647730.mol2 34 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 202.823 kcal (2) G-P(sol) polarization free energy of solvation -42.043 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 160.780 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.400 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.442 kcal (6) G-S(sol) free energy of system = (1) + (5) 157.381 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.75 seconds