Wall clock time and date at job start Mon Jan 13 2020 19:32:54 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 1.21532 * 1 3 3 N 1.34774 * 120.00385 * 2 1 4 4 C 1.39686 * 119.99489 * 355.36119 * 3 2 1 5 5 C 1.38722 * 120.12274 * 34.99677 * 4 3 2 6 6 C 1.38172 * 120.04786 * 179.69883 * 5 4 3 7 7 C 1.38439 * 120.30209 * 0.59092 * 6 5 4 8 8 Br 1.89102 * 119.87468 * 179.70198 * 7 6 5 9 9 C 1.38157 * 120.25198 * 359.68475 * 7 6 5 10 10 C 1.39189 * 119.94087 * 0.02562 * 9 7 6 11 11 C 1.48393 * 120.14909 * 179.97438 * 10 9 7 12 12 N 1.32880 * 126.66530 * 179.71101 * 11 10 9 13 13 N 1.28926 * 107.55105 * 179.83011 * 12 11 10 14 14 N 1.28731 * 109.11397 * 0.43531 * 13 12 11 15 15 N 1.28931 * 109.11579 * 359.72015 * 14 13 12 16 16 C 1.48055 * 119.99802 * 180.02562 * 2 1 3 17 17 C 1.39546 * 120.02421 * 359.97438 * 16 2 1 18 18 C 1.37869 * 119.97289 * 180.30214 * 17 16 2 19 19 C 1.39345 * 120.02666 * 359.44594 * 18 17 16 20 Xx 1.56996 * 119.98155 * 180.28042 * 19 18 17 21 20 O 1.41995 * 120.00587 * 180.27569 * 20 19 18 22 21 O 1.42003 * 119.99535 * 0.26778 * 20 19 18 23 22 C 1.39348 * 120.04657 * 0.55041 * 19 18 17 24 23 C 1.37873 * 120.02600 * 359.73272 * 23 19 18 25 24 H 0.96993 * 120.00610 * 175.36521 * 3 2 1 26 25 H 1.07993 * 119.97906 * 359.96815 * 5 4 3 27 26 H 1.08002 * 119.84698 * 180.29920 * 6 5 4 28 27 H 1.08000 * 120.03095 * 179.97438 * 9 7 6 29 28 H 1.08000 * 120.01363 * 0.02562 * 17 16 2 30 29 H 1.08004 * 119.98703 * 179.69349 * 18 17 16 31 30 H 0.96701 * 114.00336 * 179.97438 * 21 20 19 32 31 H 0.96699 * 113.99687 * 180.02562 * 22 20 19 33 32 H 1.08002 * 119.99322 * 179.70235 * 23 19 18 34 33 H 1.07998 * 120.01214 * 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 1.8893 1.1671 0.0000 4 6 1.1942 2.3749 -0.0978 5 6 -0.0502 2.5123 0.4996 6 6 -0.7336 3.7096 0.4071 7 6 -0.1878 4.7733 -0.2909 8 35 -1.1373 6.4038 -0.4169 9 6 1.0482 4.6483 -0.8955 10 6 1.7482 3.4488 -0.8038 11 6 3.0759 3.3092 -1.4519 12 7 3.8542 2.2323 -1.4424 13 7 4.9153 2.5135 -2.1185 14 7 4.8357 3.7263 -2.5427 15 7 3.7197 4.2387 -2.1498 16 6 1.9556 -1.2822 -0.0006 17 6 1.2583 -2.4910 -0.0006 18 6 1.9487 -3.6844 0.0052 19 6 3.3421 -3.6839 -0.0007 20 8 5.5471 -5.0435 -0.0008 21 8 3.4171 -6.2732 -0.0006 22 6 4.0394 -2.4774 -0.0007 23 6 3.3511 -1.2828 -0.0006 24 1 2.8568 1.1685 0.0679 25 1 -0.4832 1.6844 1.0410 26 1 -1.7000 3.8146 0.8776 27 1 1.4704 5.4803 -1.4395 28 1 0.1783 -2.4917 -0.0006 29 1 1.4092 -4.6200 0.0102 30 1 5.9404 -5.9269 -0.0004 31 1 3.9855 -7.0555 -0.0003 32 1 5.1194 -2.4780 -0.0004 33 1 3.8917 -0.3478 -0.0003 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 REAL300019840829.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 19:32:54 Heat of formation + Delta-G solvation = 163.741714 kcal Electronic energy + Delta-G solvation = -26223.198888 eV Core-core repulsion = 21952.516631 eV Total energy + Delta-G solvation = -4270.682257 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 = 0.84 seconds Orbital eigenvalues (eV) -43.45809 -42.12678 -40.64835 -39.35346 -36.25378 -33.70557 -33.30526 -33.14893 -32.98005 -32.84515 -32.60304 -32.07653 -30.58285 -29.35529 -25.45065 -24.88629 -24.36125 -23.67457 -22.54242 -21.83979 -21.52527 -19.64106 -18.57905 -17.50747 -16.95825 -16.74658 -16.52882 -16.36177 -16.31085 -15.86717 -15.76845 -15.44818 -15.34236 -15.06629 -15.02548 -14.65331 -14.54291 -14.32524 -14.18736 -13.05943 -12.88072 -12.84596 -12.52480 -12.26534 -11.46172 -11.38469 -11.36608 -11.27258 -11.21578 -11.15111 -10.95049 -10.87969 -10.85049 -10.83309 -10.76629 -10.23129 -9.58025 -9.00333 -6.60894 -3.06746 -1.16555 -0.47871 -0.15820 0.11396 0.59913 1.18671 1.69776 1.97590 2.04814 2.15823 2.72229 2.79490 3.02838 3.06069 3.23545 3.34231 3.38235 3.72891 4.06300 4.09482 4.12350 4.23927 4.28545 4.39853 4.46821 4.60897 4.70877 4.82864 4.86331 4.94629 5.08700 5.19754 5.39571 5.50520 5.63277 5.75757 6.08003 6.25586 6.39128 6.57589 6.75380 8.86310 Molecular weight = 375.01amu Principal moments of inertia in cm(-1) A = 0.014344 B = 0.002598 C = 0.002222 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1951.544487 B =10775.121303 C =12596.402407 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.524 6.524 2 C 0.567 3.433 3 N -0.648 5.648 4 C 0.167 3.833 5 C -0.110 4.110 6 C -0.062 4.062 7 C -0.104 4.104 8 Br -0.037 7.037 9 C -0.060 4.060 10 C -0.015 4.015 11 C 0.093 3.907 12 N -0.379 5.379 13 N -0.197 5.197 14 N -0.210 5.210 15 N -0.387 5.387 16 C -0.119 4.119 17 C 0.014 3.986 18 C -0.095 4.095 19 C 0.350 3.650 20 O -0.735 6.735 21 O -0.724 6.724 22 C -0.105 4.105 23 C -0.019 4.019 24 H 0.425 0.575 25 H 0.167 0.833 26 H 0.171 0.829 27 H 0.129 0.871 28 H 0.214 0.786 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 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.400 -1.024 9.139 17.937 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 -0.401 6.401 2 C 0.356 3.644 3 N -0.295 5.295 4 C 0.069 3.931 5 C -0.131 4.131 6 C -0.083 4.083 7 C -0.184 4.184 8 Br 0.049 6.951 9 C -0.082 4.082 10 C -0.021 4.021 11 C -0.187 4.187 12 N -0.245 5.245 13 N -0.189 5.189 14 N -0.202 5.202 15 N -0.251 5.251 16 C -0.122 4.122 17 C -0.003 4.003 18 C -0.113 4.113 19 C 0.343 3.657 20 O -0.567 6.567 21 O -0.555 6.555 22 C -0.123 4.123 23 C -0.037 4.037 24 H 0.268 0.732 25 H 0.184 0.816 26 H 0.188 0.812 27 H 0.147 0.853 28 H 0.231 0.769 29 H 0.217 0.783 30 H 0.171 0.829 31 H 0.173 0.827 32 H 0.200 0.800 33 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges -16.247 0.765 8.557 18.379 hybrid contribution 2.131 -2.127 -0.117 3.013 sum -14.116 -1.362 8.440 16.503 Atomic orbital electron populations 1.90773 1.13020 1.87208 1.49142 1.18101 0.87003 0.83169 0.76162 1.43635 1.12606 1.03554 1.69689 1.17811 0.93912 0.85003 0.96365 1.21332 0.92949 0.98916 0.99874 1.21344 1.00690 0.89987 0.96274 1.21684 0.96299 0.94523 1.05862 1.96667 1.73528 1.27037 1.97901 1.20883 0.93006 0.96435 0.97900 1.17431 0.90764 0.95146 0.98791 1.24155 0.98625 0.90459 1.05417 1.74264 1.01813 1.26689 1.21708 1.77866 1.17515 1.10422 1.13058 1.77970 1.14103 1.04656 1.23455 1.74868 1.03416 1.30297 1.16510 1.20305 0.93627 0.94380 1.03865 1.21592 1.02373 0.84155 0.92225 1.21866 0.87380 1.01993 1.00013 1.28929 0.80012 0.49867 1.06853 1.93468 1.38043 1.25158 1.99985 1.93432 1.32506 1.29580 1.99986 1.21611 1.05702 0.84502 1.00458 1.21574 0.92564 0.95228 0.94376 0.73189 0.81554 0.81198 0.85338 0.76926 0.78284 0.82947 0.82726 0.80006 0.80587 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 -0.52 -13.13 13.76 -3.82 -0.05 -13.18 16 2 C 0.57 13.29 7.62 86.85 0.66 13.95 16 3 N -0.65 -18.47 4.68 -305.36 -1.43 -19.90 16 4 C 0.17 5.30 6.31 38.42 0.24 5.54 16 5 C -0.11 -2.79 8.69 22.37 0.19 -2.60 16 6 C -0.06 -1.42 9.77 22.30 0.22 -1.21 16 7 C -0.10 -2.83 6.22 22.30 0.14 -2.69 16 8 Br -0.04 -0.85 33.69 -20.37 -0.69 -1.53 16 9 C -0.06 -2.06 9.43 22.48 0.21 -1.84 16 10 C -0.01 -0.57 5.89 -19.93 -0.12 -0.69 16 11 C 0.09 4.45 7.87 137.39 1.08 5.53 16 12 N -0.38 -18.13 9.75 -52.27 -0.51 -18.63 16 13 N -0.20 -10.65 13.45 37.02 0.50 -10.15 16 14 N -0.21 -11.98 13.45 37.02 0.50 -11.48 16 15 N -0.39 -20.95 12.15 -52.27 -0.64 -21.58 16 16 C -0.12 -2.05 5.88 -20.04 -0.12 -2.17 16 17 C 0.01 0.17 9.58 22.50 0.22 0.38 16 18 C -0.10 -1.32 9.74 22.45 0.22 -1.10 16 19 C 0.35 7.53 9.79 22.80 0.22 7.75 16 20 O -0.74 -27.55 17.23 -127.47 -2.20 -29.74 16 21 O -0.72 -25.09 17.23 -127.47 -2.20 -27.28 16 22 C -0.11 -2.02 9.74 22.45 0.22 -1.80 16 23 C -0.02 -0.35 9.53 22.50 0.21 -0.13 16 24 H 0.42 12.63 4.54 -92.71 -0.42 12.21 16 25 H 0.17 3.69 6.21 -2.91 -0.02 3.67 16 26 H 0.17 2.71 8.06 -2.91 -0.02 2.69 16 27 H 0.13 4.78 7.88 -2.91 -0.02 4.75 16 28 H 0.21 1.39 7.64 -2.91 -0.02 1.37 16 29 H 0.20 2.29 7.75 -2.91 -0.02 2.27 16 30 H 0.34 10.85 8.90 -74.06 -0.66 10.19 16 31 H 0.34 10.19 8.90 -74.06 -0.66 9.53 16 32 H 0.18 3.68 7.75 -2.91 -0.02 3.66 16 33 H 0.18 3.44 6.40 -2.91 -0.02 3.42 16 Total: -1.00 -75.80 325.48 -5.00 -80.80 By element: Atomic # 1 Polarization: 55.66 SS G_CDS: -1.89 Total: 53.77 kcal Atomic # 6 Polarization: 15.32 SS G_CDS: 3.60 Total: 18.93 kcal Atomic # 7 Polarization: -80.17 SS G_CDS: -1.58 Total: -81.75 kcal Atomic # 8 Polarization: -65.76 SS G_CDS: -4.44 Total: -70.21 kcal Atomic # 35 Polarization: -0.85 SS G_CDS: -0.69 Total: -1.53 kcal Total: -75.80 -5.00 -80.80 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. REAL300019840829.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 244.537 kcal (2) G-P(sol) polarization free energy of solvation -75.800 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 168.737 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) -80.795 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.742 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.84 seconds