Wall clock time and date at job start Mon Jan 13 2020 15:23:45 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 1.21538 * 1 3 3 N 1.34777 * 120.00051 * 2 1 4 4 C 1.39649 * 120.00140 * 355.36434 * 3 2 1 5 5 C 1.38709 * 120.12541 * 34.99098 * 4 3 2 6 6 C 1.38271 * 120.02739 * 179.70429 * 5 4 3 7 7 Br 1.89098 * 119.85483 * 180.30084 * 6 5 4 8 8 C 1.38457 * 120.29148 * 0.59295 * 6 5 4 9 9 C 1.38048 * 120.25715 * 359.68550 * 8 6 5 10 10 C 1.39201 * 119.96657 * 0.02562 * 9 8 6 11 11 C 1.48388 * 120.14423 * 179.97438 * 10 9 8 12 12 N 1.32888 * 126.66585 * 179.71123 * 11 10 9 13 13 N 1.28922 * 107.54968 * 179.86407 * 12 11 10 14 14 N 1.28738 * 109.11606 * 0.39956 * 13 12 11 15 15 N 1.28919 * 109.11580 * 359.74522 * 14 13 12 16 16 C 1.48045 * 119.99551 * 179.97438 * 2 1 3 17 17 C 1.39546 * 120.02809 * 0.02562 * 16 2 1 18 18 C 1.37870 * 119.97748 * 179.70004 * 17 16 2 19 19 C 1.39350 * 120.02104 * 0.25726 * 18 17 16 20 Xx 1.57000 * 119.97343 * 180.02562 * 19 18 17 21 20 O 1.41999 * 120.00308 * 359.97438 * 20 19 18 22 21 O 1.42000 * 119.99980 * 180.02562 * 20 19 18 23 22 C 1.39342 * 120.05077 * 359.97438 * 19 18 17 24 23 C 1.37871 * 120.02510 * 359.97438 * 23 19 18 25 24 H 0.97000 * 119.99567 * 175.35886 * 3 2 1 26 25 H 1.07994 * 119.98864 * 359.97438 * 5 4 3 27 26 H 1.07994 * 119.86952 * 179.70616 * 8 6 5 28 27 H 1.07997 * 120.01678 * 180.02562 * 9 8 6 29 28 H 1.07997 * 120.01613 * 359.97438 * 17 16 2 30 29 H 1.07999 * 119.98929 * 180.27585 * 18 17 16 31 30 H 0.96696 * 114.00462 * 179.97438 * 21 20 19 32 31 H 0.96696 * 114.00068 * 179.97438 * 22 20 19 33 32 H 1.08004 * 119.99147 * 180.02562 * 23 19 18 34 33 H 1.07996 * 120.01284 * 180.02562 * 24 23 19 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 1.2154 0.0000 0.0000 3 7 1.8893 1.1672 0.0000 4 6 1.1945 2.3746 -0.0977 5 6 -0.0498 2.5122 0.4995 6 6 -0.7333 3.7106 0.4067 7 35 -2.4255 3.8954 1.2300 8 6 -0.1867 4.7739 -0.2916 9 6 1.0483 4.6483 -0.8955 10 6 1.7483 3.4486 -0.8037 11 6 3.0759 3.3091 -1.4518 12 7 3.8543 2.2321 -1.4423 13 7 4.9157 2.5136 -2.1178 14 7 4.8359 3.7264 -2.5424 15 7 3.7199 4.2386 -2.1498 16 6 1.9555 -1.2822 0.0006 17 6 1.2583 -2.4910 0.0006 18 6 1.9486 -3.6844 -0.0051 19 6 3.3421 -3.6838 -0.0055 20 8 3.4170 -6.2732 -0.0181 21 8 5.5470 -5.0435 -0.0124 22 6 4.0393 -2.4774 -0.0006 23 6 3.3510 -1.2828 0.0040 24 1 2.8569 1.1685 0.0680 25 1 -0.4831 1.6843 1.0410 26 1 -0.7286 5.7053 -0.3638 27 1 1.4711 5.4804 -1.4388 28 1 0.1783 -2.4917 0.0006 29 1 1.4091 -4.6200 -0.0096 30 1 3.9854 -7.0555 -0.0227 31 1 5.9403 -5.9269 -0.0167 32 1 5.1194 -2.4780 -0.0013 33 1 3.8917 -0.3479 0.0074 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) 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 REAL300019926220.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 15:23:45 Heat of formation + Delta-G solvation = 164.081891 kcal Electronic energy + Delta-G solvation = -26286.771372 eV Core-core repulsion = 22016.103866 eV Total energy + Delta-G solvation = -4270.667506 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 375.010 amu Computer time = 0.91 seconds Orbital eigenvalues (eV) -43.45787 -42.13627 -40.65535 -39.35142 -36.23969 -33.99921 -33.27880 -33.09895 -32.94762 -32.76421 -32.60672 -31.83501 -30.74110 -29.45576 -25.63232 -24.54117 -24.39339 -23.69860 -22.59700 -21.84110 -21.60968 -19.59658 -18.47835 -17.70293 -16.95077 -16.73875 -16.52675 -16.36552 -16.31703 -15.86965 -15.76065 -15.44908 -15.34960 -15.06046 -15.02734 -14.65940 -14.54343 -14.32898 -14.17912 -13.12050 -12.86247 -12.78740 -12.51298 -12.27289 -11.47500 -11.38974 -11.38550 -11.31219 -11.27621 -11.23420 -10.96122 -10.85975 -10.84848 -10.81763 -10.63146 -10.23265 -9.60668 -9.00790 -6.60997 -3.07685 -1.17007 -0.48761 -0.23272 0.17873 0.55428 1.19006 1.69918 1.95229 2.05057 2.14715 2.71786 2.80569 3.02373 3.05762 3.26412 3.33456 3.37262 3.72039 4.04284 4.08115 4.13366 4.24690 4.25968 4.39228 4.45994 4.65965 4.69938 4.76638 4.84912 4.91645 5.10850 5.18879 5.43259 5.51145 5.65926 5.73537 6.07971 6.24576 6.39130 6.57557 6.75557 8.86352 Molecular weight = 375.01amu Principal moments of inertia in cm(-1) A = 0.009276 B = 0.003220 C = 0.002421 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3017.860828 B = 8693.617852 C =11564.002001 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.527 6.527 2 C 0.564 3.436 3 N -0.646 5.646 4 C 0.154 3.846 5 C -0.092 4.092 6 C -0.080 4.080 7 Br -0.029 7.029 8 C -0.088 4.088 9 C -0.079 4.079 10 C -0.001 4.001 11 C 0.089 3.911 12 N -0.380 5.380 13 N -0.198 5.198 14 N -0.210 5.210 15 N -0.382 5.382 16 C -0.118 4.118 17 C 0.013 3.987 18 C -0.095 4.095 19 C 0.351 3.649 20 O -0.724 6.724 21 O -0.734 6.734 22 C -0.104 4.104 23 C -0.019 4.019 24 H 0.425 0.575 25 H 0.157 0.843 26 H 0.166 0.834 27 H 0.141 0.859 28 H 0.212 0.788 29 H 0.200 0.800 30 H 0.337 0.663 31 H 0.336 0.664 32 H 0.184 0.816 33 H 0.178 0.822 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.498 -1.410 9.420 18.191 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 -0.405 6.405 2 C 0.353 3.647 3 N -0.293 5.293 4 C 0.056 3.944 5 C -0.114 4.114 6 C -0.161 4.161 7 Br 0.056 6.944 8 C -0.109 4.109 9 C -0.101 4.101 10 C -0.007 4.007 11 C -0.190 4.190 12 N -0.245 5.245 13 N -0.189 5.189 14 N -0.201 5.201 15 N -0.246 5.246 16 C -0.122 4.122 17 C -0.005 4.005 18 C -0.112 4.112 19 C 0.343 3.657 20 O -0.555 6.555 21 O -0.565 6.565 22 C -0.122 4.122 23 C -0.037 4.037 24 H 0.269 0.731 25 H 0.175 0.825 26 H 0.183 0.817 27 H 0.158 0.842 28 H 0.229 0.771 29 H 0.217 0.783 30 H 0.173 0.827 31 H 0.171 0.829 32 H 0.201 0.799 33 H 0.195 0.805 Dipole moment (debyes) X Y Z Total from point charges -16.627 -0.170 9.208 19.007 hybrid contribution 2.159 -1.978 -0.223 2.937 sum -14.468 -2.147 8.985 17.165 Atomic orbital electron populations 1.90786 1.13185 1.87237 1.49293 1.18155 0.87009 0.83314 0.76235 1.43563 1.12508 1.03418 1.69836 1.17490 0.93553 0.85565 0.97811 1.21103 0.93237 0.97581 0.99459 1.21751 0.94500 0.96398 1.03429 1.96683 1.20123 1.98064 1.79511 1.21229 0.94530 0.99029 0.96065 1.21110 0.94095 0.96092 0.98799 1.17700 0.90431 0.95522 0.97071 1.24204 0.98731 0.90459 1.05564 1.74280 1.01828 1.26820 1.21607 1.77880 1.17517 1.10431 1.13074 1.77972 1.14113 1.04659 1.23403 1.74850 1.03316 1.30152 1.16314 1.20293 0.93689 0.94284 1.03885 1.21574 1.02331 0.84243 0.92333 1.21853 0.87449 1.01930 1.00015 1.28922 0.80005 0.49939 1.06787 1.93435 1.32523 1.29569 1.99984 1.93468 1.37876 1.25166 1.99984 1.21612 1.05723 0.84445 1.00395 1.21569 0.92467 0.95280 0.94383 0.73090 0.82543 0.81685 0.84166 0.77124 0.78292 0.82722 0.82915 0.79892 0.80521 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.53 -14.41 13.76 -3.83 -0.05 -14.47 16 2 C 0.56 14.10 7.62 86.85 0.66 14.76 16 3 N -0.65 -19.11 4.68 -305.40 -1.43 -20.54 16 4 C 0.15 5.04 6.30 38.42 0.24 5.28 16 5 C -0.09 -2.61 8.42 22.39 0.19 -2.42 16 6 C -0.08 -2.04 6.22 22.33 0.14 -1.90 16 7 Br -0.03 -0.60 33.69 -20.37 -0.69 -1.29 16 8 C -0.09 -2.23 9.76 22.28 0.22 -2.01 16 9 C -0.08 -2.54 9.69 22.46 0.22 -2.32 16 10 C 0.00 -0.05 5.89 -19.93 -0.12 -0.17 16 11 C 0.09 4.22 7.88 137.38 1.08 5.30 16 12 N -0.38 -18.03 9.75 -52.26 -0.51 -18.54 16 13 N -0.20 -10.58 13.45 37.02 0.50 -10.08 16 14 N -0.21 -11.78 13.45 37.02 0.50 -11.28 16 15 N -0.38 -20.19 12.15 -52.26 -0.64 -20.82 16 16 C -0.12 -2.17 5.88 -20.04 -0.12 -2.29 16 17 C 0.01 0.17 9.58 22.50 0.22 0.38 16 18 C -0.10 -1.39 9.74 22.45 0.22 -1.18 16 19 C 0.35 7.69 9.79 22.80 0.22 7.92 16 20 O -0.72 -25.30 17.23 -127.47 -2.20 -27.50 16 21 O -0.73 -27.55 17.23 -127.47 -2.20 -29.74 16 22 C -0.10 -2.04 9.73 22.45 0.22 -1.82 16 23 C -0.02 -0.35 9.53 22.50 0.21 -0.13 16 24 H 0.43 12.92 4.54 -92.71 -0.42 12.50 16 25 H 0.16 4.23 6.21 -2.91 -0.02 4.22 16 26 H 0.17 3.10 8.06 -2.91 -0.02 3.07 16 27 H 0.14 4.55 7.88 -2.91 -0.02 4.52 16 28 H 0.21 1.70 7.64 -2.91 -0.02 1.67 16 29 H 0.20 2.44 7.75 -2.91 -0.02 2.42 16 30 H 0.34 10.27 8.90 -74.06 -0.66 9.61 16 31 H 0.34 10.87 8.90 -74.06 -0.66 10.22 16 32 H 0.18 3.74 7.75 -2.91 -0.02 3.71 16 33 H 0.18 3.52 6.40 -2.91 -0.02 3.50 16 Total: -1.00 -74.43 325.48 -5.00 -79.42 By element: Atomic # 1 Polarization: 57.33 SS G_CDS: -1.89 Total: 55.44 kcal Atomic # 6 Polarization: 15.80 SS G_CDS: 3.60 Total: 19.40 kcal Atomic # 7 Polarization: -79.69 SS G_CDS: -1.58 Total: -81.27 kcal Atomic # 8 Polarization: -67.26 SS G_CDS: -4.44 Total: -71.71 kcal Atomic # 35 Polarization: -0.60 SS G_CDS: -0.69 Total: -1.29 kcal Total: -74.43 -5.00 -79.42 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. REAL300019926220.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 243.505 kcal (2) G-P(sol) polarization free energy of solvation -74.428 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.077 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.995 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -79.423 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.082 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.91 seconds