Wall clock time and date at job start Mon Jan 13 2020 22:05:41 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 1.22260 * 1 3 3 O 1.22256 * 120.00230 * 2 1 4 4 C 1.47792 * 120.00345 * 179.97438 * 2 1 3 5 5 C 1.39668 * 120.01121 * 180.02562 * 4 2 1 6 6 C 1.37814 * 120.01063 * 179.97438 * 5 4 2 7 7 C 1.39538 * 120.03231 * 359.70502 * 6 5 4 8 8 C 1.48039 * 119.99659 * 180.27639 * 7 6 5 9 9 O 1.21523 * 119.99972 * 125.91799 * 8 7 6 10 10 N 1.34772 * 119.99902 * 305.91814 * 8 7 6 11 11 C 1.47614 * 118.64443 * 4.18353 * 10 8 7 12 12 C 1.53946 * 112.14153 * 222.13292 * 11 10 8 13 13 C 1.50886 * 110.09378 * 40.56417 * 12 11 10 14 14 C 1.52568 * 109.35140 * 268.10629 * 13 12 11 15 Xx 1.56995 * 108.51353 * 206.27691 * 14 13 12 16 15 O 1.41994 * 120.00464 * 150.00543 * 15 14 13 17 16 O 1.42008 * 119.99763 * 330.00265 * 15 14 13 18 17 C 1.47093 * 114.32346 * 85.02250 * 14 13 12 19 18 C 1.44581 * 118.64400 * 183.91805 * 10 8 7 20 19 C 1.39659 * 120.00707 * 0.54667 * 7 6 5 21 20 Br 1.89106 * 120.00364 * 179.74968 * 20 7 6 22 21 C 1.37941 * 119.98925 * 359.47268 * 20 7 6 23 22 H 1.07993 * 119.99018 * 359.97438 * 5 4 2 24 23 H 1.08001 * 119.97779 * 179.97438 * 6 5 4 25 24 H 1.08997 * 108.94328 * 342.81611 * 11 10 8 26 25 H 1.08995 * 108.94902 * 101.53683 * 11 10 8 27 26 H 1.09003 * 109.36711 * 160.74824 * 12 11 10 28 27 H 1.08996 * 109.37313 * 280.36803 * 12 11 10 29 28 H 1.08990 * 109.49525 * 28.07874 * 13 12 11 30 29 H 1.09004 * 109.49164 * 148.15026 * 13 12 11 31 30 H 1.09000 * 108.51795 * 323.92897 * 14 13 12 32 31 H 0.96697 * 114.00420 * 180.02562 * 16 15 14 33 32 H 0.96708 * 113.99598 * 180.02562 * 17 15 14 34 33 H 1.09006 * 109.32896 * 57.45284 * 18 14 13 35 34 H 1.09007 * 109.32988 * 176.92879 * 18 14 13 36 35 H 1.09004 * 109.44808 * 209.31397 * 19 10 8 37 36 H 1.08997 * 109.44926 * 329.23833 * 19 10 8 38 37 H 1.07998 * 120.01194 * 180.22262 * 22 20 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 1.2226 0.0000 0.0000 3 8 1.8339 1.0587 0.0000 4 6 1.9616 -1.2799 0.0006 5 6 3.3583 -1.2801 0.0011 6 6 4.0474 -2.4735 0.0022 7 6 3.3505 -3.6824 0.0089 8 6 4.0916 -4.9639 0.0163 9 8 3.8612 -5.7941 0.8733 10 7 5.0217 -5.2098 -0.9275 11 6 5.3443 -4.1449 -1.8975 12 6 5.4952 -4.6905 -3.3292 13 6 4.4358 -5.7296 -3.6022 14 6 4.9810 -7.1112 -3.2532 15 8 4.8779 -9.3809 -4.4974 16 8 2.8818 -7.9442 -4.5221 17 6 4.8436 -7.4761 -1.8349 18 6 5.6666 -6.5037 -0.9445 19 6 1.9539 -3.6835 0.0031 20 35 1.0095 -5.3218 0.0051 21 6 1.2635 -2.4893 0.0016 22 1 3.8982 -0.3448 0.0007 23 1 5.1275 -2.4731 0.0022 24 1 4.5478 -3.4011 -1.8843 25 1 6.2786 -3.6679 -1.6017 26 1 5.3901 -3.8716 -4.0409 27 1 6.4812 -5.1410 -3.4424 28 1 3.5563 -5.5211 -2.9933 29 1 4.1629 -5.7023 -4.6572 30 1 6.0385 -7.1424 -3.5154 31 1 4.3315 -9.9761 -5.0288 32 1 2.4992 -8.6579 -5.0508 33 1 3.7928 -7.4259 -1.5495 34 1 5.2067 -8.4932 -1.6872 35 1 6.6731 -6.4023 -1.3506 36 1 5.7232 -6.8944 0.0715 37 1 0.1835 -2.4897 0.0007 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850736.mol2 38 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 22:05:41 Heat of formation + Delta-G solvation = -97.515335 kcal Electronic energy + Delta-G solvation = -26382.314776 eV Core-core repulsion = 22210.235906 eV Total energy + Delta-G solvation = -4172.078870 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.044 amu Computer time = 1.85 seconds Orbital eigenvalues (eV) -42.09018 -40.50303 -39.18197 -38.51894 -35.33035 -35.12084 -34.14671 -33.46879 -32.78563 -32.30167 -32.20321 -30.42411 -28.26886 -26.83567 -25.47218 -23.50409 -23.24898 -21.76863 -20.85392 -20.42958 -18.71844 -17.94908 -17.52248 -17.10543 -16.69724 -16.16513 -15.82307 -15.79417 -15.67301 -15.46084 -15.31369 -15.12691 -14.86221 -14.67860 -14.51545 -14.21536 -14.13327 -13.99208 -13.69524 -13.16233 -12.81433 -12.59363 -12.39146 -12.26262 -12.13257 -11.86183 -11.56721 -11.06888 -10.93567 -10.85160 -10.53416 -10.41142 -10.07883 -10.06222 -9.95784 -9.89451 -9.84687 -6.33820 -1.95256 -0.50256 0.00957 0.38649 1.29018 1.63766 2.20725 2.66914 2.92218 3.07431 3.14161 3.40192 3.42881 3.55711 3.61289 3.76583 3.77977 4.02267 4.09019 4.12201 4.18134 4.20312 4.34726 4.37254 4.56623 4.65933 4.70329 4.75827 4.82519 4.85240 4.96639 4.97397 4.98021 5.35160 5.41762 5.55843 5.87471 6.60173 6.77174 6.80934 7.76392 8.11560 Molecular weight = 357.04amu Principal moments of inertia in cm(-1) A = 0.013224 B = 0.004513 C = 0.004061 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2116.822051 B = 6202.308046 C = 6893.761694 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.724 6.724 2 C 0.502 3.498 3 O -0.713 6.713 4 C -0.141 4.141 5 C -0.066 4.066 6 C -0.066 4.066 7 C -0.107 4.107 8 C 0.567 3.433 9 O -0.529 6.529 10 N -0.602 5.602 11 C 0.074 3.926 12 C -0.109 4.109 13 C -0.171 4.171 14 C 0.402 3.598 15 O -0.782 6.782 16 O -0.776 6.776 17 C -0.215 4.215 18 C 0.157 3.843 19 C -0.070 4.070 20 Br -0.038 7.038 21 C -0.068 4.068 22 H 0.146 0.854 23 H 0.195 0.805 24 H 0.083 0.917 25 H 0.136 0.864 26 H 0.135 0.865 27 H 0.132 0.868 28 H 0.074 0.926 29 H 0.119 0.881 30 H 0.192 0.808 31 H 0.322 0.678 32 H 0.319 0.681 33 H 0.077 0.923 34 H 0.136 0.864 35 H 0.163 0.837 36 H 0.130 0.870 37 H 0.118 0.882 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.765 -13.822 -3.368 25.171 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 -0.642 6.642 2 C 0.341 3.659 3 O -0.631 6.631 4 C -0.144 4.144 5 C -0.085 4.085 6 C -0.085 4.085 7 C -0.112 4.112 8 C 0.354 3.646 9 O -0.404 6.404 10 N -0.334 5.334 11 C -0.047 4.047 12 C -0.146 4.146 13 C -0.208 4.208 14 C 0.382 3.618 15 O -0.614 6.614 16 O -0.607 6.607 17 C -0.253 4.253 18 C 0.034 3.966 19 C -0.150 4.150 20 Br 0.048 6.952 21 C -0.088 4.088 22 H 0.164 0.836 23 H 0.212 0.788 24 H 0.102 0.898 25 H 0.154 0.846 26 H 0.153 0.847 27 H 0.150 0.850 28 H 0.093 0.907 29 H 0.137 0.863 30 H 0.209 0.791 31 H 0.155 0.845 32 H 0.152 0.848 33 H 0.096 0.904 34 H 0.154 0.846 35 H 0.180 0.820 36 H 0.148 0.852 37 H 0.136 0.864 Dipole moment (debyes) X Y Z Total from point charges 20.869 -13.442 -2.032 24.906 hybrid contribution -2.300 -0.930 -0.989 2.671 sum 18.569 -14.372 -3.021 23.675 Atomic orbital electron populations 1.90695 1.19506 1.91244 1.62740 1.17425 0.85827 0.86723 0.75966 1.90668 1.74091 1.35665 1.62630 1.22164 0.96809 0.96248 0.99218 1.21611 0.92001 1.00023 0.94851 1.21602 1.01926 0.88086 0.96870 1.19920 0.91213 0.95603 1.04447 1.18187 0.79284 0.85229 0.81893 1.90835 1.64853 1.47082 1.37679 1.47868 1.39135 1.15825 1.30614 1.22940 1.05514 0.88979 0.87233 1.21884 0.98367 0.97369 0.96998 1.22393 1.02881 0.88848 1.06636 1.31418 0.86201 0.65550 0.78647 1.93408 1.42575 1.49062 1.76366 1.93486 1.49745 1.41110 1.76362 1.22961 1.05794 1.05979 0.90579 1.21829 0.95467 0.78873 1.00428 1.21740 0.94170 0.91633 1.07495 1.96718 1.75586 1.25295 1.97575 1.21150 1.00352 0.90274 0.97011 0.83627 0.78809 0.89826 0.84644 0.84715 0.85026 0.90716 0.86340 0.79140 0.84526 0.84846 0.90434 0.84623 0.81966 0.85248 0.86378 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 -0.72 -51.38 17.23 17.91 0.31 -51.07 16 2 C 0.50 32.03 8.01 70.35 0.56 32.59 16 3 O -0.71 -48.35 17.23 17.93 0.31 -48.04 16 4 C -0.14 -6.73 5.88 -20.07 -0.12 -6.85 16 5 C -0.07 -2.31 9.58 22.51 0.22 -2.10 16 6 C -0.07 -1.52 7.49 22.48 0.17 -1.35 16 7 C -0.11 -2.85 4.71 -20.02 -0.09 -2.94 16 8 C 0.57 11.88 6.45 86.84 0.56 12.44 16 9 O -0.53 -14.46 15.30 -3.79 -0.06 -14.52 16 10 N -0.60 -5.53 2.23 -820.23 -1.83 -7.35 16 11 C 0.07 0.24 4.89 86.49 0.42 0.66 16 12 C -0.11 0.06 5.71 30.23 0.17 0.23 16 13 C -0.17 -1.84 4.61 29.76 0.14 -1.71 16 14 C 0.40 4.75 4.83 28.61 0.14 4.89 16 15 O -0.78 -27.52 17.78 -127.47 -2.27 -29.78 16 16 O -0.78 -29.75 16.83 -127.47 -2.15 -31.90 16 17 C -0.22 -2.34 5.75 29.59 0.17 -2.17 16 18 C 0.16 0.55 5.46 87.57 0.48 1.03 16 19 C -0.07 -2.46 6.24 22.54 0.14 -2.32 16 20 Br -0.04 -1.26 31.78 -20.37 -0.65 -1.90 16 21 C -0.07 -2.95 9.32 22.54 0.21 -2.74 16 22 H 0.15 4.99 7.63 -2.91 -0.02 4.96 16 23 H 0.19 2.09 7.24 -2.91 -0.02 2.07 16 24 H 0.08 0.78 5.03 -2.39 -0.01 0.77 16 25 H 0.14 -0.64 8.05 -2.39 -0.02 -0.66 16 26 H 0.13 -0.30 8.14 -2.39 -0.02 -0.32 16 27 H 0.13 -1.23 7.31 -2.39 -0.02 -1.25 16 28 H 0.07 1.35 7.48 -2.39 -0.02 1.33 16 29 H 0.12 1.72 7.91 -2.39 -0.02 1.70 16 30 H 0.19 0.08 7.36 -2.39 -0.02 0.06 16 31 H 0.32 10.79 8.90 -74.06 -0.66 10.13 16 32 H 0.32 11.55 8.90 -74.05 -0.66 10.89 16 33 H 0.08 1.56 8.14 -2.38 -0.02 1.54 16 34 H 0.14 1.35 8.14 -2.38 -0.02 1.33 16 35 H 0.16 -1.34 8.07 -2.38 -0.02 -1.36 16 36 H 0.13 0.71 7.25 -2.39 -0.02 0.70 16 37 H 0.12 5.66 7.63 -2.91 -0.02 5.64 16 Total: -1.00 -112.63 330.51 -4.74 -117.37 By element: Atomic # 1 Polarization: 39.12 SS G_CDS: -1.58 Total: 37.54 kcal Atomic # 6 Polarization: 26.50 SS G_CDS: 3.17 Total: 29.66 kcal Atomic # 7 Polarization: -5.53 SS G_CDS: -1.83 Total: -7.35 kcal Atomic # 8 Polarization: -171.46 SS G_CDS: -3.85 Total: -175.32 kcal Atomic # 35 Polarization: -1.26 SS G_CDS: -0.65 Total: -1.90 kcal Total: -112.63 -4.74 -117.37 kcal The number of atoms in the molecule is 37 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. REAL300009850736.mol2 38 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 19.858 kcal (2) G-P(sol) polarization free energy of solvation -112.630 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -92.772 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.744 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.373 kcal (6) G-S(sol) free energy of system = (1) + (5) -97.515 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.85 seconds