Wall clock time and date at job start Fri Jan 17 2020 01:07:03 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 C 1.50694 * 1 3 3 C 1.38319 * 119.88349 * 2 1 4 4 Br 1.89095 * 119.88492 * 359.97438 * 3 2 1 5 5 C 1.38078 * 120.22373 * 179.97438 * 3 2 1 6 6 C 1.39705 * 119.97870 * 0.02562 * 5 3 2 7 7 C 1.47562 * 120.11408 * 179.97438 * 6 5 3 8 8 O 1.22284 * 120.00366 * 0.02562 * 7 6 5 9 9 O 1.22287 * 119.99841 * 180.02562 * 7 6 5 10 10 C 1.39637 * 119.76524 * 359.97438 * 6 5 3 11 11 C 1.38612 * 119.77532 * 0.02562 * 10 6 5 12 12 N 1.39718 * 119.98598 * 179.97438 * 11 10 6 13 13 C 1.46496 * 120.00334 * 359.97438 * 12 11 10 14 14 C 1.50701 * 109.47151 * 180.02562 * 13 12 11 15 15 C 1.38368 * 119.87653 * 269.72202 * 14 13 12 16 16 C 1.37976 * 120.12597 * 179.76442 * 15 14 13 17 17 C 1.39389 * 119.87141 * 0.53497 * 16 15 14 18 Xx 1.56997 * 120.12083 * 179.70018 * 17 16 15 19 18 O 1.42005 * 120.00124 * 180.02562 * 18 17 16 20 19 O 1.42002 * 120.00177 * 0.02562 * 18 17 16 21 20 C 1.39397 * 119.76022 * 359.72091 * 17 16 15 22 21 C 1.37976 * 119.87342 * 359.97438 * 21 17 16 23 22 H 1.09002 * 109.46983 * 270.01909 * 1 2 3 24 23 H 1.08999 * 109.47584 * 30.01497 * 1 2 3 25 24 H 1.08999 * 109.47453 * 150.02235 * 1 2 3 26 25 H 1.07996 * 120.00735 * 180.27988 * 5 3 2 27 26 H 1.07992 * 120.11064 * 179.97438 * 10 6 5 28 27 H 0.97011 * 119.99547 * 179.97438 * 12 11 10 29 28 H 1.09004 * 109.47138 * 300.00236 * 13 12 11 30 29 H 1.08992 * 109.47370 * 60.00079 * 13 12 11 31 30 H 1.08004 * 119.93984 * 0.02562 * 15 14 13 32 31 H 1.07991 * 120.06629 * 180.23559 * 16 15 14 33 32 H 0.96702 * 113.99658 * 180.02562 * 19 18 17 34 33 H 0.96695 * 114.00313 * 180.02562 * 20 18 17 35 34 H 1.07994 * 120.06297 * 179.97438 * 21 17 16 36 35 H 1.07998 * 119.93571 * 180.02562 * 22 21 17 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 6 1.5069 0.0000 0.0000 3 6 2.1961 1.1993 0.0000 4 35 1.2440 2.8331 -0.0007 5 6 3.5769 1.2075 0.0005 6 6 4.2821 0.0015 0.0005 7 6 5.7577 0.0068 0.0005 8 8 6.3654 1.0679 0.0010 9 8 6.3729 -1.0501 0.0001 10 6 3.5857 -1.2088 0.0005 11 6 2.1996 -1.2054 0.0000 12 7 1.4983 -2.4139 -0.0005 13 6 2.2279 -3.6842 -0.0011 14 6 1.2460 -4.8274 -0.0023 15 6 0.8009 -5.3549 1.1970 16 6 -0.1018 -6.3984 1.2020 17 6 -0.5567 -6.9286 -0.0042 18 8 -2.0398 -8.6591 -1.2357 19 8 -2.0412 -8.6603 1.2239 20 6 -0.1009 -6.3968 -1.2095 21 6 0.7970 -5.3492 -1.2025 22 1 -0.3633 0.0003 1.0277 23 1 -0.3634 0.8898 -0.5140 24 1 -0.3634 -0.8902 -0.5135 25 1 4.1114 2.1459 0.0051 26 1 4.1252 -2.1443 0.0001 27 1 0.5282 -2.4116 -0.0005 28 1 2.8545 -3.7429 -0.8911 29 1 2.8544 -3.7438 0.8888 30 1 1.1575 -4.9463 2.1310 31 1 -0.4514 -6.8068 2.1385 32 1 -2.6660 -9.3891 -1.1352 33 1 -2.6667 -9.3907 1.1221 34 1 -0.4498 -6.8041 -2.1468 35 1 1.1505 -4.9362 -2.1357 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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) Br: (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 REAL300018562203.mol2 36 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 01:07:03 Heat of formation + Delta-G solvation = 38.592244 kcal Electronic energy + Delta-G solvation = -23249.850679 eV Core-core repulsion = 19301.441406 eV Total energy + Delta-G solvation = -3948.409272 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 351.029 amu Computer time = 2.82 seconds Orbital eigenvalues (eV) -40.50210 -39.32688 -37.02869 -35.61462 -32.58400 -32.49266 -32.25341 -32.24706 -32.10039 -31.62251 -30.28810 -28.17903 -26.73953 -25.74278 -23.66839 -22.32414 -21.62153 -20.83114 -18.87362 -17.24155 -16.37629 -16.05766 -15.92995 -15.67216 -15.01355 -14.69509 -14.65212 -14.34204 -14.27589 -14.05658 -13.94442 -13.64259 -13.41880 -13.23801 -13.06728 -12.87891 -12.40062 -12.16536 -12.07092 -11.71926 -11.16340 -10.79750 -10.74000 -10.38140 -10.27951 -10.16158 -9.98691 -9.84195 -9.49800 -9.14130 -8.06019 -7.80278 -7.66275 -7.44587 -7.16938 -5.49702 -2.25199 -0.03999 0.19051 1.57753 1.93550 1.97600 2.47323 3.48780 3.57955 3.79222 3.89719 4.02929 4.07975 4.16950 4.71036 4.98363 5.05204 5.05600 5.11422 5.18179 5.27715 5.32466 5.55462 5.62161 5.63012 5.66632 5.78650 5.95679 5.96422 6.03734 6.11775 6.42375 6.63816 6.80548 7.04004 7.28520 7.29012 7.46582 7.52138 7.74091 10.32273 10.73890 Molecular weight = 351.03amu Principal moments of inertia in cm(-1) A = 0.013047 B = 0.002799 C = 0.002397 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2145.592583 B =10002.813198 C =11676.755816 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.108 4.108 2 C -0.139 4.139 3 C -0.061 4.061 4 Br -0.069 7.069 5 C -0.099 4.099 6 C -0.089 4.089 7 C 0.521 3.479 8 O -0.680 6.680 9 O -0.684 6.684 10 C -0.136 4.136 11 C 0.195 3.805 12 N -0.750 5.750 13 C 0.165 3.835 14 C -0.088 4.088 15 C -0.055 4.055 16 C -0.109 4.109 17 C 0.327 3.673 18 O -0.677 6.677 19 O -0.677 6.677 20 C -0.109 4.109 21 C -0.056 4.056 22 H 0.066 0.934 23 H 0.073 0.927 24 H 0.057 0.943 25 H 0.135 0.865 26 H 0.133 0.867 27 H 0.397 0.603 28 H 0.082 0.918 29 H 0.082 0.918 30 H 0.171 0.829 31 H 0.174 0.826 32 H 0.332 0.668 33 H 0.332 0.668 34 H 0.174 0.826 35 H 0.171 0.829 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.284 -4.644 0.008 16.933 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 -0.165 4.165 2 C -0.146 4.146 3 C -0.141 4.141 4 Br 0.016 6.984 5 C -0.120 4.120 6 C -0.093 4.093 7 C 0.356 3.644 8 O -0.596 6.596 9 O -0.600 6.600 10 C -0.159 4.159 11 C 0.095 3.905 12 N -0.386 5.386 13 C 0.041 3.959 14 C -0.088 4.088 15 C -0.074 4.074 16 C -0.127 4.127 17 C 0.317 3.683 18 O -0.506 6.506 19 O -0.506 6.506 20 C -0.127 4.127 21 C -0.074 4.074 22 H 0.085 0.915 23 H 0.092 0.908 24 H 0.076 0.924 25 H 0.152 0.848 26 H 0.151 0.849 27 H 0.233 0.767 28 H 0.100 0.900 29 H 0.100 0.900 30 H 0.188 0.812 31 H 0.191 0.809 32 H 0.167 0.833 33 H 0.167 0.833 34 H 0.191 0.809 35 H 0.188 0.812 Dipole moment (debyes) X Y Z Total from point charges -15.097 -3.022 0.009 15.397 hybrid contribution -2.065 -2.232 0.000 3.041 sum -17.163 -5.254 0.008 17.949 Atomic orbital electron populations 1.20709 0.91237 1.02489 1.02020 1.18984 0.95379 0.90326 1.09872 1.21307 0.94300 0.89572 1.08883 1.96533 1.75374 1.28677 1.97831 1.21250 0.90577 0.99931 1.00275 1.22700 1.01858 0.91047 0.93689 1.16645 0.83879 0.86663 0.77191 1.90740 1.70112 1.37246 1.61482 1.90718 1.69674 1.37672 1.61955 1.21086 0.90572 0.99750 1.04469 1.17299 0.91028 0.84478 0.97688 1.44375 1.07539 1.01354 1.85302 1.20203 0.91766 0.79812 1.04153 1.20559 0.97755 0.97749 0.92764 1.21305 0.93684 0.92262 1.00103 1.21711 0.96604 0.95257 0.99097 1.28686 0.77836 0.68417 0.93383 1.93495 1.67299 1.55564 1.34270 1.93494 1.67360 1.55507 1.34268 1.21712 0.96654 0.95181 0.99122 1.21304 0.93792 0.92192 1.00091 0.91544 0.90836 0.92444 0.84751 0.84950 0.76657 0.89996 0.89970 0.81209 0.80850 0.83288 0.83289 0.80852 0.81217 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 -0.11 -1.23 9.10 36.00 0.33 -0.90 16 2 C -0.14 -2.16 5.91 -104.30 -0.62 -2.78 16 3 C -0.06 -1.10 6.21 -39.61 -0.25 -1.34 16 4 Br -0.07 -1.04 31.75 -68.01 -2.16 -3.20 16 5 C -0.10 -2.18 9.33 -39.09 -0.36 -2.55 16 6 C -0.09 -2.20 5.87 -105.03 -0.62 -2.81 16 7 C 0.52 16.48 8.01 34.53 0.28 16.76 16 8 O -0.68 -23.48 17.24 -20.53 -0.35 -23.83 16 9 O -0.68 -23.02 17.24 -20.53 -0.35 -23.38 16 10 C -0.14 -2.72 8.86 -38.92 -0.34 -3.07 16 11 C 0.20 3.02 6.63 -83.83 -0.56 2.47 16 12 N -0.75 -7.78 5.62 -59.85 -0.34 -8.12 16 13 C 0.16 1.37 5.03 -5.20 -0.03 1.34 16 14 C -0.09 -0.50 5.25 -104.53 -0.55 -1.05 16 15 C -0.06 -0.28 9.68 -39.63 -0.38 -0.66 16 16 C -0.11 -0.73 9.75 -39.25 -0.38 -1.11 16 17 C 0.33 3.02 9.80 -38.72 -0.38 2.64 16 18 O -0.68 -10.68 17.25 -57.73 -1.00 -11.68 16 19 O -0.68 -10.68 17.25 -57.73 -1.00 -11.68 16 20 C -0.11 -0.73 9.75 -39.25 -0.38 -1.11 16 21 C -0.06 -0.28 9.68 -39.63 -0.38 -0.66 16 22 H 0.07 0.70 8.14 -51.93 -0.42 0.28 16 23 H 0.07 0.85 6.62 -51.93 -0.34 0.50 16 24 H 0.06 0.53 6.53 -51.93 -0.34 0.19 16 25 H 0.13 3.12 7.64 -52.49 -0.40 2.72 16 26 H 0.13 2.62 6.31 -52.49 -0.33 2.29 16 27 H 0.40 3.33 6.44 -40.82 -0.26 3.07 16 28 H 0.08 0.72 7.89 -51.93 -0.41 0.31 16 29 H 0.08 0.72 7.88 -51.93 -0.41 0.31 16 30 H 0.17 0.55 8.06 -52.48 -0.42 0.13 16 31 H 0.17 1.15 7.77 -52.49 -0.41 0.74 16 32 H 0.33 4.32 8.90 45.56 0.41 4.73 16 33 H 0.33 4.32 8.90 45.56 0.41 4.73 16 34 H 0.17 1.15 7.77 -52.49 -0.41 0.74 16 35 H 0.17 0.55 8.06 -52.49 -0.42 0.13 16 LS Contribution 332.12 15.07 5.00 5.00 Total: -1.00 -42.27 332.12 -8.59 -50.86 By element: Atomic # 1 Polarization: 24.64 SS G_CDS: -3.77 Total: 20.87 kcal Atomic # 6 Polarization: 9.77 SS G_CDS: -4.63 Total: 5.15 kcal Atomic # 7 Polarization: -7.78 SS G_CDS: -0.34 Total: -8.12 kcal Atomic # 8 Polarization: -67.87 SS G_CDS: -2.70 Total: -70.57 kcal Atomic # 35 Polarization: -1.04 SS G_CDS: -2.16 Total: -3.20 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -42.27 -8.59 -50.86 kcal The number of atoms in the molecule is 35 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. REAL300018562203.mol2 36 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 89.451 kcal (2) G-P(sol) polarization free energy of solvation -42.271 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 47.179 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.587 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.858 kcal (6) G-S(sol) free energy of system = (1) + (5) 38.592 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.82 seconds