Wall clock time and date at job start Fri Jan 17 2020 01:07:02 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 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=WATER 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 01:07:02 Heat of formation + Delta-G solvation = -1.586295 kcal Electronic energy + Delta-G solvation = -23251.592951 eV Core-core repulsion = 19301.441406 eV Total energy + Delta-G solvation = -3950.151545 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 = 0.77 seconds Orbital eigenvalues (eV) -41.28235 -40.70993 -39.22185 -36.77196 -34.97061 -33.91156 -33.39176 -33.11837 -32.85567 -32.55468 -31.38028 -29.51666 -28.02636 -26.70386 -24.23753 -23.45835 -22.92160 -21.98437 -20.61684 -18.37079 -17.67132 -17.02390 -16.94259 -16.45405 -16.15591 -15.80248 -15.77545 -15.74413 -15.52549 -15.27202 -15.18532 -14.91378 -14.82237 -14.61770 -14.36313 -14.19327 -13.32298 -13.15469 -12.98094 -12.68965 -12.49895 -12.20249 -11.96396 -11.32583 -11.22896 -11.08776 -10.82715 -10.70345 -10.69880 -10.42504 -10.31121 -10.21886 -9.82730 -9.54427 -8.37111 -6.60433 -2.89621 -0.74731 -0.34083 0.04646 0.42239 0.61785 1.82701 2.46394 2.56674 2.84213 3.17815 3.21390 3.43041 3.59050 3.64050 3.80296 3.99018 4.07006 4.23748 4.35573 4.42344 4.45201 4.54918 4.58424 4.62933 4.68724 4.72507 4.77500 4.84162 5.04749 5.07006 5.13620 5.23539 5.33309 5.60499 5.69091 6.22293 6.39239 6.57236 6.81733 7.87329 8.25102 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 -0.109 4.109 2 C -0.118 4.118 3 C -0.065 4.065 4 Br -0.036 7.036 5 C -0.119 4.119 6 C -0.131 4.131 7 C 0.502 3.498 8 O -0.728 6.728 9 O -0.720 6.720 10 C -0.139 4.139 11 C 0.222 3.778 12 N -0.727 5.727 13 C 0.159 3.841 14 C -0.075 4.075 15 C -0.029 4.029 16 C -0.103 4.103 17 C 0.326 3.674 18 O -0.744 6.744 19 O -0.744 6.744 20 C -0.103 4.103 21 C -0.029 4.029 22 H 0.087 0.913 23 H 0.076 0.924 24 H 0.090 0.910 25 H 0.106 0.894 26 H 0.131 0.869 27 H 0.415 0.585 28 H 0.086 0.914 29 H 0.087 0.913 30 H 0.202 0.798 31 H 0.180 0.820 32 H 0.333 0.667 33 H 0.333 0.667 34 H 0.180 0.820 35 H 0.202 0.798 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.579 -3.878 0.025 18.979 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 -0.125 4.125 3 C -0.144 4.144 4 Br 0.049 6.951 5 C -0.141 4.141 6 C -0.135 4.135 7 C 0.342 3.658 8 O -0.647 6.647 9 O -0.638 6.638 10 C -0.162 4.162 11 C 0.118 3.882 12 N -0.362 5.362 13 C 0.035 3.965 14 C -0.076 4.076 15 C -0.046 4.046 16 C -0.120 4.120 17 C 0.321 3.679 18 O -0.575 6.575 19 O -0.575 6.575 20 C -0.120 4.120 21 C -0.046 4.046 22 H 0.106 0.894 23 H 0.095 0.905 24 H 0.108 0.892 25 H 0.124 0.876 26 H 0.149 0.851 27 H 0.254 0.746 28 H 0.105 0.895 29 H 0.105 0.895 30 H 0.219 0.781 31 H 0.197 0.803 32 H 0.168 0.832 33 H 0.168 0.832 34 H 0.197 0.803 35 H 0.219 0.781 Dipole moment (debyes) X Y Z Total from point charges -17.405 -2.251 0.025 17.550 hybrid contribution -1.207 -2.179 -0.003 2.491 sum -18.613 -4.431 0.022 19.133 Atomic orbital electron populations 1.20870 0.87359 1.04395 1.03889 1.19533 0.97860 0.89124 1.05965 1.21406 0.92947 0.92205 1.07878 1.96556 1.73782 1.27037 1.97702 1.20929 0.92556 0.97819 1.02788 1.21608 0.97521 0.94297 1.00048 1.17446 0.87383 0.85294 0.75673 1.90667 1.72718 1.38323 1.62980 1.90636 1.72092 1.38149 1.62918 1.20921 0.92577 0.97662 1.05048 1.17065 0.89330 0.86541 0.95245 1.44348 1.08291 1.00305 1.83290 1.20329 0.92161 0.79150 1.04810 1.20406 0.96992 0.96951 0.93203 1.21589 0.91545 0.90210 1.01267 1.21920 0.96545 0.95231 0.98325 1.28980 0.77135 0.65845 0.95978 1.93438 1.67497 1.55823 1.40754 1.93437 1.67562 1.55767 1.40745 1.21921 0.96591 0.95159 0.98353 1.21587 0.91665 0.90133 1.01249 0.89415 0.90487 0.89180 0.87579 0.85135 0.74580 0.89547 0.89524 0.78106 0.80333 0.83222 0.83222 0.80334 0.78110 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 C -0.11 -1.73 9.10 71.23 0.65 -1.08 16 2 C -0.12 -3.08 5.91 -19.66 -0.12 -3.20 16 3 C -0.06 -2.15 6.21 22.25 0.14 -2.01 16 4 Br -0.04 -0.98 31.75 -20.37 -0.65 -1.62 16 5 C -0.12 -5.28 9.33 22.59 0.21 -5.07 16 6 C -0.13 -6.56 5.87 -20.13 -0.12 -6.68 16 7 C 0.50 33.06 8.01 70.28 0.56 33.62 16 8 O -0.73 -52.84 17.24 17.83 0.31 -52.54 16 9 O -0.72 -50.02 17.24 17.82 0.31 -49.72 16 10 C -0.14 -5.27 8.86 22.70 0.20 -5.07 16 11 C 0.22 5.79 6.63 38.16 0.25 6.04 16 12 N -0.73 -10.14 5.62 -343.26 -1.93 -12.07 16 13 C 0.16 1.63 5.03 85.63 0.43 2.06 16 14 C -0.08 -0.36 5.25 -19.80 -0.10 -0.46 16 15 C -0.03 -0.11 9.68 22.24 0.22 0.11 16 16 C -0.10 -0.97 9.75 22.48 0.22 -0.75 16 17 C 0.33 5.24 9.80 22.83 0.22 5.46 16 18 O -0.74 -25.22 17.25 -127.47 -2.20 -27.42 16 19 O -0.74 -25.22 17.25 -127.47 -2.20 -27.42 16 20 C -0.10 -0.97 9.75 22.49 0.22 -0.75 16 21 C -0.03 -0.11 9.68 22.24 0.22 0.11 16 22 H 0.09 1.18 8.14 -2.39 -0.02 1.16 16 23 H 0.08 1.28 6.62 -2.39 -0.02 1.26 16 24 H 0.09 0.91 6.53 -2.39 -0.02 0.89 16 25 H 0.11 5.18 7.64 -2.91 -0.02 5.15 16 26 H 0.13 4.90 6.31 -2.91 -0.02 4.89 16 27 H 0.41 3.48 6.44 -92.70 -0.60 2.88 16 28 H 0.09 0.99 7.89 -2.38 -0.02 0.97 16 29 H 0.09 0.99 7.88 -2.39 -0.02 0.97 16 30 H 0.20 -0.17 8.06 -2.91 -0.02 -0.20 16 31 H 0.18 1.84 7.77 -2.92 -0.02 1.82 16 32 H 0.33 9.93 8.90 -74.06 -0.66 9.27 16 33 H 0.33 9.93 8.90 -74.06 -0.66 9.27 16 34 H 0.18 1.84 7.77 -2.91 -0.02 1.82 16 35 H 0.20 -0.18 8.06 -2.91 -0.02 -0.20 16 Total: -1.00 -103.19 332.12 -5.30 -108.49 By element: Atomic # 1 Polarization: 42.10 SS G_CDS: -2.14 Total: 39.96 kcal Atomic # 6 Polarization: 19.13 SS G_CDS: 3.20 Total: 22.33 kcal Atomic # 7 Polarization: -10.14 SS G_CDS: -1.93 Total: -12.07 kcal Atomic # 8 Polarization: -153.30 SS G_CDS: -3.78 Total: -157.09 kcal Atomic # 35 Polarization: -0.98 SS G_CDS: -0.65 Total: -1.62 kcal Total: -103.19 -5.30 -108.49 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 106.902 kcal (2) G-P(sol) polarization free energy of solvation -103.191 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 3.711 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.297 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.488 kcal (6) G-S(sol) free energy of system = (1) + (5) -1.586 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.77 seconds