Wall clock time and date at job start Mon Jan 13 2020 20:58:03 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 * 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 1.21533 * 1 3 3 N 1.34774 * 119.99997 * 2 1 4 4 C 1.39844 * 120.00412 * 5.29405 * 3 2 1 5 5 C 1.38922 * 120.01264 * 213.35763 * 4 3 2 6 6 C 1.38294 * 120.15048 * 180.02562 * 5 4 3 7 7 Br 1.89105 * 119.91162 * 179.97438 * 6 5 4 8 8 C 1.38153 * 120.17533 * 359.74697 * 6 5 4 9 9 C 1.39335 * 120.01583 * 0.50918 * 8 6 5 10 10 C 1.48487 * 120.07589 * 179.76842 * 9 8 6 11 11 N 1.32847 * 126.66038 * 179.40406 * 10 9 8 12 12 N 1.28937 * 107.55097 * 179.86983 * 11 10 9 13 13 N 1.28736 * 109.10475 * 0.40519 * 12 11 10 14 14 N 1.28927 * 109.11026 * 359.74751 * 13 12 11 15 15 C 1.38733 * 120.00658 * 33.37499 * 4 3 2 16 16 C 1.48052 * 119.99852 * 180.02562 * 2 1 3 17 17 C 1.39552 * 120.02158 * 179.72726 * 16 2 1 18 18 C 1.37871 * 119.97337 * 179.71531 * 17 16 2 19 19 C 1.39349 * 120.02365 * 0.55409 * 18 17 16 20 Xx 1.57004 * 119.97590 * 179.70141 * 19 18 17 21 20 O 1.42004 * 119.99647 * 180.02562 * 20 19 18 22 21 O 1.41997 * 119.99915 * 0.02562 * 20 19 18 23 22 C 1.39350 * 120.04834 * 359.72070 * 19 18 17 24 23 C 1.37863 * 120.02223 * 359.97438 * 23 19 18 25 24 H 0.97000 * 119.99917 * 185.28439 * 3 2 1 26 25 H 1.07995 * 119.92146 * 359.97438 * 5 4 3 27 26 H 1.07999 * 119.98711 * 180.27742 * 8 6 5 28 27 H 1.07994 * 120.08760 * 359.96126 * 15 4 3 29 28 H 1.08000 * 120.01592 * 359.97438 * 17 16 2 30 29 H 1.08000 * 119.99113 * 180.25053 * 18 17 16 31 30 H 0.96700 * 113.99763 * 179.97438 * 21 20 19 32 31 H 0.96705 * 113.99816 * 180.02562 * 22 20 19 33 32 H 1.07994 * 119.98480 * 180.02562 * 23 19 18 34 33 H 1.08002 * 120.01126 * 179.97438 * 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 1.2153 0.0000 0.0000 3 7 1.8892 1.1672 0.0000 4 6 1.1945 2.3757 0.1117 5 6 1.6648 3.5101 -0.5377 6 6 0.9804 4.7069 -0.4287 7 35 1.6271 6.2471 -1.3151 8 6 -0.1770 4.7791 0.3221 9 6 -0.6522 3.6470 0.9808 10 6 -1.8933 3.7243 1.7924 11 7 -2.4664 2.7302 2.4619 12 7 -3.5187 3.2044 3.0366 13 7 -3.6309 4.4535 2.7459 14 7 -2.6493 4.7996 1.9851 15 6 0.0357 2.4422 0.8715 16 6 1.9556 -1.2822 -0.0006 17 6 3.3511 -1.2828 -0.0063 18 6 4.0394 -2.4773 -0.0009 19 6 3.3421 -3.6838 -0.0014 20 8 3.4171 -6.2733 -0.0033 21 8 5.5471 -5.0435 -0.0021 22 6 1.9487 -3.6844 -0.0014 23 6 1.2584 -2.4910 -0.0005 24 1 2.8561 1.1689 -0.0774 25 1 2.5674 3.4575 -1.1284 26 1 -0.7115 5.7142 0.4015 27 1 -0.3317 1.5613 1.3769 28 1 3.8917 -0.3478 -0.0108 29 1 5.1194 -2.4781 -0.0013 30 1 3.9854 -7.0556 -0.0043 31 1 5.9405 -5.9270 -0.0031 32 1 1.4093 -4.6200 -0.0014 33 1 0.1784 -2.4917 -0.0009 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 REAL300019972900.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 20:58:03 Heat of formation + Delta-G solvation = 156.328609 kcal Electronic energy + Delta-G solvation = -25460.866785 eV Core-core repulsion = 21189.863072 eV Total energy + Delta-G solvation = -4271.003714 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 = 2.16 seconds Orbital eigenvalues (eV) -43.43784 -42.16997 -40.63938 -39.39676 -36.36421 -33.97682 -33.31299 -33.15125 -33.02067 -32.77908 -32.57421 -31.70138 -30.20251 -29.95764 -25.61303 -24.87456 -24.33832 -23.63425 -22.68074 -21.86859 -21.41003 -19.73413 -18.45905 -17.53054 -16.93582 -16.73798 -16.52939 -16.37706 -16.30531 -16.07995 -15.81822 -15.61000 -15.30481 -15.00922 -14.93682 -14.62526 -14.52400 -14.30290 -14.19894 -13.09418 -12.89410 -12.81882 -12.54851 -12.21450 -11.77198 -11.45801 -11.36325 -11.32290 -11.25844 -11.25030 -10.93655 -10.84834 -10.84343 -10.82120 -10.50834 -10.22004 -9.43048 -9.20698 -6.59766 -3.01231 -1.13667 -0.44651 -0.09200 0.01897 0.50603 1.21190 1.59986 1.93934 2.01284 2.19264 2.74394 2.82795 3.02042 3.06200 3.26280 3.36587 3.41655 3.97724 4.02950 4.07803 4.13256 4.22593 4.28638 4.37011 4.44105 4.50962 4.72606 4.80997 4.85978 4.96260 5.01583 5.05528 5.46611 5.61291 5.65042 5.76913 6.10600 6.17532 6.38781 6.57267 6.86496 8.85302 Molecular weight = 375.01amu Principal moments of inertia in cm(-1) A = 0.009461 B = 0.002609 C = 0.002080 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2958.666177 B =10727.870269 C =13456.053468 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.535 6.535 2 C 0.560 3.440 3 N -0.639 5.639 4 C 0.158 3.842 5 C -0.091 4.091 6 C -0.071 4.071 7 Br -0.024 7.024 8 C -0.088 4.088 9 C 0.025 3.975 10 C 0.088 3.912 11 N -0.385 5.385 12 N -0.211 5.211 13 N -0.210 5.210 14 N -0.387 5.387 15 C -0.094 4.094 16 C -0.113 4.113 17 C -0.003 4.003 18 C -0.096 4.096 19 C 0.347 3.653 20 O -0.741 6.741 21 O -0.725 6.725 22 C -0.107 4.107 23 C -0.002 4.002 24 H 0.438 0.562 25 H 0.188 0.812 26 H 0.125 0.875 27 H 0.125 0.875 28 H 0.225 0.775 29 H 0.200 0.800 30 H 0.335 0.665 31 H 0.337 0.663 32 H 0.183 0.817 33 H 0.187 0.813 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 22.131 -2.624 -12.251 25.431 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 -0.411 6.411 2 C 0.348 3.652 3 N -0.288 5.288 4 C 0.063 3.937 5 C -0.113 4.113 6 C -0.151 4.151 7 Br 0.061 6.939 8 C -0.110 4.110 9 C 0.020 3.980 10 C -0.191 4.191 11 N -0.249 5.249 12 N -0.203 5.203 13 N -0.201 5.201 14 N -0.251 5.251 15 C -0.117 4.117 16 C -0.117 4.117 17 C -0.021 4.021 18 C -0.113 4.113 19 C 0.341 3.659 20 O -0.572 6.572 21 O -0.556 6.556 22 C -0.124 4.124 23 C -0.020 4.020 24 H 0.281 0.719 25 H 0.205 0.795 26 H 0.143 0.857 27 H 0.143 0.857 28 H 0.241 0.759 29 H 0.217 0.783 30 H 0.170 0.830 31 H 0.173 0.827 32 H 0.200 0.800 33 H 0.204 0.796 Dipole moment (debyes) X Y Z Total from point charges 19.780 -0.706 -11.924 23.107 hybrid contribution 1.181 -2.686 0.215 2.942 sum 20.961 -3.392 -11.710 24.248 Atomic orbital electron populations 1.90996 1.15159 1.87189 1.47716 1.18314 0.86854 0.83858 0.76154 1.42957 1.11749 1.02136 1.71924 1.17083 0.93361 0.86552 0.96713 1.21086 1.02170 0.88831 0.99234 1.21378 0.97425 0.94306 1.02018 1.96706 1.86434 1.34634 1.76098 1.21036 0.95593 0.98092 0.96316 1.17370 0.90335 0.94494 0.95798 1.24426 1.00647 0.88680 1.05349 1.74827 1.06316 1.30049 1.13719 1.77892 1.14461 1.05169 1.22756 1.77877 1.19083 1.08587 1.14553 1.74801 1.04125 1.28697 1.17511 1.21127 0.95634 0.96835 0.98077 1.20190 0.94724 0.92827 1.03922 1.21846 0.90720 0.96031 0.93485 1.21894 1.06171 0.83616 0.99626 1.28976 0.80246 0.49614 1.07111 1.93439 1.33624 1.30176 1.99985 1.93407 1.37069 1.25182 1.99986 1.21668 0.88617 1.01518 1.00611 1.21436 1.02070 0.85525 0.93016 0.71891 0.79503 0.85741 0.85716 0.75892 0.78299 0.83016 0.82732 0.80006 0.79603 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -14.97 14.02 -3.82 -0.05 -15.02 16 2 C 0.56 8.72 7.51 86.85 0.65 9.37 16 3 N -0.64 -7.23 5.28 -306.02 -1.62 -8.85 16 4 C 0.16 3.46 6.27 38.14 0.24 3.70 16 5 C -0.09 -1.64 9.69 22.45 0.22 -1.43 16 6 C -0.07 -1.79 6.22 22.26 0.14 -1.65 16 7 Br -0.02 -0.50 33.69 -20.37 -0.69 -1.18 16 8 C -0.09 -3.11 9.43 22.51 0.21 -2.90 16 9 C 0.02 1.06 5.87 -20.06 -0.12 0.94 16 10 C 0.09 4.92 7.93 137.44 1.09 6.01 16 11 N -0.38 -23.21 12.15 -52.22 -0.63 -23.85 16 12 N -0.21 -13.45 13.46 37.02 0.50 -12.95 16 13 N -0.21 -13.30 13.45 37.02 0.50 -12.80 16 14 N -0.39 -23.17 12.15 -52.22 -0.63 -23.80 16 15 C -0.09 -3.30 8.30 22.61 0.19 -3.11 16 16 C -0.11 -0.81 5.88 -20.04 -0.12 -0.93 16 17 C 0.00 0.00 9.53 22.50 0.21 0.22 16 18 C -0.10 -0.46 9.74 22.45 0.22 -0.24 16 19 C 0.35 4.79 9.79 22.81 0.22 5.01 16 20 O -0.74 -23.84 17.23 -127.47 -2.20 -26.03 16 21 O -0.72 -21.46 17.23 -127.47 -2.20 -23.65 16 22 C -0.11 -1.13 9.74 22.45 0.22 -0.91 16 23 C 0.00 -0.02 9.58 22.50 0.22 0.20 16 24 H 0.44 -0.32 6.86 -92.71 -0.64 -0.96 16 25 H 0.19 1.47 8.06 -2.91 -0.02 1.44 16 26 H 0.12 4.79 7.88 -2.91 -0.02 4.77 16 27 H 0.12 5.03 6.23 -2.91 -0.02 5.01 16 28 H 0.22 -2.35 6.40 -2.91 -0.02 -2.37 16 29 H 0.20 0.62 7.75 -2.91 -0.02 0.59 16 30 H 0.33 9.32 8.90 -74.06 -0.66 8.66 16 31 H 0.34 8.73 8.90 -74.05 -0.66 8.07 16 32 H 0.18 2.13 7.75 -2.91 -0.02 2.11 16 33 H 0.19 1.74 7.64 -2.91 -0.02 1.72 16 Total: -1.00 -99.28 330.52 -5.53 -104.82 By element: Atomic # 1 Polarization: 31.15 SS G_CDS: -2.11 Total: 29.04 kcal Atomic # 6 Polarization: 10.68 SS G_CDS: 3.59 Total: 14.28 kcal Atomic # 7 Polarization: -80.36 SS G_CDS: -1.89 Total: -82.25 kcal Atomic # 8 Polarization: -60.26 SS G_CDS: -4.45 Total: -64.70 kcal Atomic # 35 Polarization: -0.50 SS G_CDS: -0.69 Total: -1.18 kcal Total: -99.28 -5.53 -104.82 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. REAL300019972900.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 261.145 kcal (2) G-P(sol) polarization free energy of solvation -99.283 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 161.862 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.533 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -104.816 kcal (6) G-S(sol) free energy of system = (1) + (5) 156.329 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.16 seconds