Wall clock time and date at job start Mon Jan 13 2020 22:55:23 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.22267 * 1 3 3 O 1.22255 * 119.99710 * 2 1 4 4 C 1.47782 * 120.00063 * 180.02562 * 2 1 3 5 5 C 1.39668 * 120.00822 * 359.97438 * 4 2 1 6 6 C 1.37822 * 120.01148 * 180.02562 * 5 4 2 7 7 C 1.39536 * 120.02714 * 359.97438 * 6 5 4 8 8 C 1.48047 * 119.99186 * 179.97438 * 7 6 5 9 9 O 1.21528 * 119.99925 * 180.02562 * 8 7 6 10 10 N 1.34776 * 119.99673 * 0.02562 * 8 7 6 11 11 C 1.46499 * 119.99727 * 179.97438 * 10 8 7 12 12 H 1.09008 * 115.55008 * 9.27528 * 11 10 8 13 13 C 1.53000 * 117.49960 * 223.60775 * 11 10 8 14 14 C 1.53002 * 60.02940 * 252.47437 * 13 11 10 15 15 H 1.09000 * 117.49996 * 107.50493 * 14 13 11 16 Xx 1.57006 * 117.49486 * 252.52091 * 14 13 11 17 16 O 1.42001 * 119.99794 * 308.60775 * 16 14 13 18 17 O 1.41998 * 119.99962 * 128.61139 * 16 14 13 19 18 C 1.39654 * 120.01635 * 0.25405 * 7 6 5 20 19 Br 1.89098 * 120.00841 * 179.74665 * 19 7 6 21 20 C 1.37952 * 119.98312 * 359.48958 * 19 7 6 22 21 H 1.07994 * 119.99171 * 0.04724 * 5 4 2 23 22 H 1.07999 * 119.98292 * 180.02562 * 6 5 4 24 23 H 0.96994 * 120.00713 * 359.97438 * 10 8 7 25 24 H 1.09002 * 117.49833 * 359.97438 * 13 11 10 26 25 H 1.09002 * 117.49953 * 144.97583 * 13 11 10 27 26 H 0.96700 * 113.99631 * 180.02562 * 17 16 14 28 27 H 0.96702 * 114.00024 * 179.97438 * 18 16 14 29 28 H 1.07999 * 120.01091 * 180.23030 * 21 19 7 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 1.2227 0.0000 0.0000 3 8 1.8339 1.0588 0.0000 4 6 1.9616 -1.2798 -0.0006 5 6 1.2634 -2.4895 -0.0006 6 6 1.9525 -3.6831 -0.0006 7 6 3.3479 -3.6838 -0.0011 8 6 4.0872 -4.9664 -0.0005 9 8 5.3025 -4.9672 -0.0005 10 7 3.4125 -6.1331 0.0000 11 6 4.1442 -7.4024 0.0000 12 1 5.2199 -7.3249 0.1581 13 6 3.6453 -8.5054 -0.9356 14 6 3.4321 -8.6296 0.5744 15 1 2.4190 -8.4928 0.9526 16 8 4.3738 -11.0225 0.8874 17 8 5.0320 -9.2882 2.5024 18 6 4.0471 -2.4750 0.0037 19 35 5.9381 -2.4762 0.0102 20 6 3.3580 -1.2799 -0.0016 21 1 0.1835 -2.4895 -0.0009 22 1 1.4122 -4.6182 -0.0010 23 1 2.4426 -6.1326 0.0004 24 1 2.7724 -8.2869 -1.5508 25 1 4.3928 -9.1534 -1.3933 26 1 4.9365 -11.5949 1.4266 27 1 5.5407 -10.0032 2.9089 28 1 3.8983 -0.3448 -0.0017 There are 48 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 48 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=WATER REAL300009850883.mol2 29 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 22:55:23 Heat of formation + Delta-G solvation = -35.335731 kcal Electronic energy + Delta-G solvation = -19304.092039 eV Core-core repulsion = 15601.322336 eV Total energy + Delta-G solvation = -3702.769703 eV No. of doubly occupied orbitals = 48 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.997 amu Computer time = 0.55 seconds Orbital eigenvalues (eV) -41.71189 -40.40447 -39.04498 -38.34321 -35.15819 -34.60121 -33.32723 -32.82471 -32.24803 -32.09662 -30.32660 -26.26366 -23.99637 -23.31083 -22.88494 -22.34712 -20.67564 -19.28640 -18.12007 -17.43895 -16.68985 -16.36955 -16.31090 -15.79565 -15.61429 -15.40144 -15.18819 -15.03111 -14.89394 -14.63739 -14.05386 -13.92503 -13.83327 -13.09229 -12.64919 -12.32678 -12.11812 -11.91242 -10.99342 -10.89748 -10.62066 -10.54758 -10.42272 -10.27753 -10.16611 -9.94545 -9.91386 -9.84441 -6.34454 -2.26817 -0.66961 0.02302 0.48896 1.30635 1.38296 1.98438 2.29079 2.40072 2.72037 3.23389 3.37587 3.41492 3.55742 3.75058 4.05862 4.13424 4.18856 4.32119 4.41885 4.51541 4.60769 4.79863 4.84882 4.96129 5.40771 5.53783 6.03322 6.59450 6.77302 6.79363 7.74992 8.09688 Molecular weight = 315.00amu Principal moments of inertia in cm(-1) A = 0.017298 B = 0.004558 C = 0.003778 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1618.254472 B = 6141.688778 C = 7410.131009 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.713 6.713 2 C 0.500 3.500 3 O -0.722 6.722 4 C -0.135 4.135 5 C -0.075 4.075 6 C -0.057 4.057 7 C -0.117 4.117 8 C 0.570 3.430 9 O -0.513 6.513 10 N -0.678 5.678 11 C 0.083 3.917 12 H 0.159 0.841 13 C -0.120 4.120 14 C 0.308 3.692 15 H 0.249 0.751 16 O -0.757 6.757 17 O -0.776 6.776 18 C -0.061 4.061 19 Br -0.016 7.016 20 C -0.072 4.072 21 H 0.147 0.853 22 H 0.201 0.799 23 H 0.430 0.570 24 H 0.218 0.782 25 H 0.173 0.827 26 H 0.327 0.673 27 H 0.323 0.677 28 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.616 -19.294 -5.118 20.286 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 -0.631 6.631 2 C 0.339 3.661 3 O -0.640 6.640 4 C -0.138 4.138 5 C -0.094 4.094 6 C -0.076 4.076 7 C -0.122 4.122 8 C 0.357 3.643 9 O -0.387 6.387 10 N -0.332 5.332 11 C -0.024 4.024 12 H 0.176 0.824 13 C -0.156 4.156 14 C 0.285 3.715 15 H 0.264 0.736 16 O -0.588 6.588 17 O -0.607 6.607 18 C -0.141 4.141 19 Br 0.070 6.930 20 C -0.092 4.092 21 H 0.164 0.836 22 H 0.218 0.782 23 H 0.273 0.727 24 H 0.235 0.765 25 H 0.190 0.810 26 H 0.160 0.840 27 H 0.157 0.843 28 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges 4.151 -17.808 -5.890 19.211 hybrid contribution 0.432 -0.468 1.234 1.388 sum 4.583 -18.276 -4.656 19.409 Atomic orbital electron populations 1.90677 1.18637 1.91165 1.62617 1.17447 0.85939 0.86677 0.76035 1.90695 1.74333 1.36316 1.62612 1.22252 0.94555 0.98809 0.98207 1.21650 1.01733 0.90648 0.95341 1.21636 0.90733 0.99467 0.95762 1.19667 0.94501 0.91464 1.06613 1.18082 0.86921 0.83693 0.75592 1.91016 1.13992 1.86639 1.47052 1.45317 1.11285 1.02194 1.74447 1.23349 1.01623 0.80112 0.97310 0.82365 1.26102 1.10152 0.89324 0.89975 1.36124 0.82292 0.69151 0.83973 0.73561 1.93391 1.70982 1.40790 1.53652 1.93440 1.72951 1.33718 1.60577 1.21915 0.92158 0.94718 1.05354 1.96707 1.00257 1.98913 1.97097 1.21196 0.93620 0.97046 0.97332 0.83558 0.78217 0.72746 0.76540 0.81007 0.83957 0.84323 0.86011 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 -0.71 -47.97 17.23 17.89 0.31 -47.66 15 2 C 0.50 31.53 8.01 70.35 0.56 32.09 15 3 O -0.72 -50.49 17.23 17.93 0.31 -50.18 15 4 C -0.13 -6.30 5.88 -20.07 -0.12 -6.42 15 5 C -0.08 -2.53 9.58 22.52 0.22 -2.31 15 6 C -0.06 -1.18 9.52 22.48 0.21 -0.97 15 7 C -0.12 -2.94 5.88 -20.02 -0.12 -3.06 15 8 C 0.57 11.31 7.77 86.85 0.67 11.98 15 9 O -0.51 -13.92 13.01 -3.81 -0.05 -13.97 15 10 N -0.68 -4.79 5.52 -445.10 -2.46 -7.25 15 11 C 0.08 0.57 6.43 45.01 0.29 0.86 15 12 H 0.16 2.31 7.40 -2.38 -0.02 2.30 15 13 C -0.12 0.26 10.45 30.60 0.32 0.58 15 14 C 0.31 1.74 9.71 30.62 0.30 2.04 15 15 H 0.25 -1.54 8.14 -2.39 -0.02 -1.56 15 16 O -0.76 -23.30 17.78 -127.47 -2.27 -25.57 15 17 O -0.78 -27.48 17.78 -127.47 -2.27 -29.74 15 18 C -0.06 -2.05 6.25 22.54 0.14 -1.91 15 19 Br -0.02 -0.52 30.36 -20.37 -0.62 -1.14 15 20 C -0.07 -3.02 9.32 22.54 0.21 -2.81 15 21 H 0.15 4.83 7.63 -2.91 -0.02 4.81 15 22 H 0.20 1.08 6.39 -2.91 -0.02 1.07 15 23 H 0.43 -0.97 6.85 -92.71 -0.63 -1.61 15 24 H 0.22 -2.73 8.14 -2.39 -0.02 -2.75 15 25 H 0.17 0.00 8.14 -2.39 -0.02 -0.02 15 26 H 0.33 9.49 8.90 -74.06 -0.66 8.83 15 27 H 0.32 10.54 8.90 -74.06 -0.66 9.88 15 28 H 0.12 5.61 7.63 -2.91 -0.02 5.59 15 Total: -1.00 -112.48 285.86 -6.44 -118.92 By element: Atomic # 1 Polarization: 28.62 SS G_CDS: -2.09 Total: 26.53 kcal Atomic # 6 Polarization: 27.37 SS G_CDS: 2.69 Total: 30.06 kcal Atomic # 7 Polarization: -4.79 SS G_CDS: -2.46 Total: -7.25 kcal Atomic # 8 Polarization: -163.15 SS G_CDS: -3.97 Total: -167.12 kcal Atomic # 35 Polarization: -0.52 SS G_CDS: -0.62 Total: -1.14 kcal Total: -112.48 -6.44 -118.92 kcal The number of atoms in the molecule is 28 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300009850883.mol2 29 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 83.585 kcal (2) G-P(sol) polarization free energy of solvation -112.479 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -28.894 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.442 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.921 kcal (6) G-S(sol) free energy of system = (1) + (5) -35.336 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.55 seconds