Wall clock time and date at job start Mon Jan 13 2020 22:08:56 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 1.22259 * 1 3 3 O 1.22270 * 120.00241 * 2 1 4 4 C 1.47738 * 120.00023 * 179.73345 * 2 1 3 5 5 C 1.39856 * 120.60473 * 85.11631 * 4 2 1 6 6 C 1.38632 * 118.33008 * 180.02562 * 5 4 2 7 7 Br 1.89106 * 120.28004 * 180.02562 * 6 5 4 8 8 C 1.38645 * 119.43917 * 359.97438 * 6 5 4 9 9 N 1.31686 * 121.18953 * 359.97438 * 8 6 5 10 10 C 1.32398 * 121.82223 * 359.74718 * 9 8 6 11 11 C 1.48325 * 119.78797 * 180.26850 * 10 9 8 12 12 O 1.21491 * 119.99867 * 185.67331 * 11 10 9 13 13 N 1.34779 * 120.00454 * 5.67325 * 11 10 9 14 14 C 1.47024 * 125.64608 * 0.02649 * 13 11 10 15 15 C 1.54319 * 107.27267 * 178.90650 * 14 13 11 16 16 C 1.55159 * 102.94015 * 337.80573 * 15 14 13 17 17 C 1.52997 * 111.00307 * 153.61723 * 16 15 14 18 Xx 1.57005 * 109.47218 * 174.99819 * 17 16 15 19 18 O 1.41996 * 120.00034 * 149.99816 * 18 17 16 20 19 O 1.42004 * 119.99682 * 330.00273 * 18 17 16 21 20 C 1.47424 * 125.65071 * 179.71896 * 13 11 10 22 21 H 1.08001 * 120.83349 * 359.97360 * 5 4 2 23 22 H 1.07998 * 119.40406 * 179.97438 * 8 6 5 24 23 H 1.09010 * 109.88137 * 298.32045 * 14 13 11 25 24 H 1.08999 * 109.88143 * 59.48252 * 14 13 11 26 25 H 1.09003 * 110.72172 * 96.16974 * 15 14 13 27 26 H 1.09001 * 110.71782 * 219.44372 * 15 14 13 28 27 H 1.09005 * 111.00202 * 277.42488 * 16 15 14 29 28 H 1.09002 * 109.47561 * 294.99682 * 17 16 15 30 29 H 1.08997 * 109.47217 * 54.99925 * 17 16 15 31 30 H 0.96703 * 114.00067 * 180.02562 * 19 18 17 32 31 H 0.96698 * 113.99794 * 180.02562 * 20 18 17 33 32 H 1.08997 * 110.36476 * 323.00249 * 21 13 11 34 33 H 1.09000 * 110.36583 * 85.32871 * 21 13 11 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 1.8340 1.0589 0.0000 4 6 1.9613 -1.2794 0.0060 5 6 2.2285 -1.9529 -1.1903 6 6 2.9247 -3.1502 -1.1299 7 35 3.3166 -4.1063 -2.7136 8 6 3.3322 -3.6401 0.1015 9 7 3.0703 -2.9883 1.2153 10 6 2.4138 -1.8386 1.2135 11 6 2.1484 -1.1396 2.4946 12 8 1.4588 -0.1395 2.5093 13 7 2.6722 -1.6139 3.6423 14 6 3.5207 -2.8080 3.7678 15 6 3.9029 -2.9441 5.2566 16 6 3.7149 -1.5018 5.7969 17 6 3.4052 -1.5134 7.2951 18 8 2.5062 0.2885 8.9247 19 8 4.1400 0.9695 7.2170 20 6 2.4946 -1.0176 4.9788 21 1 1.9001 -1.5507 -2.1373 22 1 3.8742 -4.5731 0.1479 23 1 2.9686 -3.6907 3.4446 24 1 4.4200 -2.6889 3.1635 25 1 3.2324 -3.6369 5.7652 26 1 4.9400 -3.2629 5.3609 27 1 4.5909 -0.8883 5.5859 28 1 2.4434 -1.9979 7.4637 29 1 4.1855 -2.0614 7.8232 30 1 2.5384 1.2203 9.1815 31 1 4.0386 1.8450 7.6146 32 1 2.4901 0.0703 4.9112 33 1 1.5704 -1.3742 5.4335 There are 54 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 54 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 REAL300009850746.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 22:08:56 Heat of formation + Delta-G solvation = -72.234397 kcal Electronic energy + Delta-G solvation = -24046.320696 eV Core-core repulsion = 19965.449797 eV Total energy + Delta-G solvation = -4080.870898 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 344.024 amu Computer time = -0.14 seconds Orbital eigenvalues (eV) -42.11912 -40.68243 -39.40710 -38.84224 -35.00335 -34.89169 -33.90594 -33.12414 -32.79234 -32.22192 -30.99830 -30.66246 -27.93544 -25.62087 -25.47722 -23.83703 -21.84140 -21.43572 -20.73120 -18.98424 -18.18283 -17.52571 -17.24528 -16.97595 -16.59797 -16.03718 -15.80333 -15.45066 -15.26174 -15.09232 -14.95245 -14.70566 -14.67827 -14.42884 -14.26004 -14.09201 -13.80646 -13.41800 -12.90863 -12.54551 -12.47139 -11.88787 -11.75826 -11.51056 -10.99810 -10.97301 -10.96070 -10.88393 -10.53084 -10.40372 -10.15830 -9.95805 -9.90429 -9.79416 -6.35905 -1.92516 -0.85441 -0.14864 0.19598 1.40607 1.54070 2.45786 2.59751 2.80845 2.87588 2.96522 3.18888 3.42404 3.49092 3.50706 3.54373 3.77296 3.93885 4.03192 4.12664 4.24877 4.27903 4.49259 4.57173 4.65524 4.78884 4.82276 4.89628 5.09577 5.10349 5.33613 6.10282 6.29955 6.57008 6.74255 6.90028 7.81475 8.11224 Molecular weight = 344.02amu Principal moments of inertia in cm(-1) A = 0.017630 B = 0.003364 C = 0.002926 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1587.800367 B = 8321.427089 C = 9566.127858 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.720 6.720 2 C 0.534 3.466 3 O -0.719 6.719 4 C -0.143 4.143 5 C -0.045 4.045 6 C -0.115 4.115 7 Br 0.009 6.991 8 C 0.133 3.867 9 N -0.422 5.422 10 C 0.092 3.908 11 C 0.562 3.438 12 O -0.555 6.555 13 N -0.603 5.603 14 C 0.102 3.898 15 C -0.076 4.076 16 C -0.156 4.156 17 C 0.410 3.590 18 O -0.783 6.783 19 O -0.766 6.766 20 C 0.097 3.903 21 H 0.143 0.857 22 H 0.231 0.769 23 H 0.104 0.896 24 H 0.080 0.920 25 H 0.141 0.859 26 H 0.153 0.847 27 H 0.122 0.878 28 H 0.185 0.815 29 H 0.218 0.782 30 H 0.325 0.675 31 H 0.324 0.676 32 H 0.039 0.961 33 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.868 -26.457 5.621 30.395 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 -0.637 6.637 2 C 0.371 3.629 3 O -0.636 6.636 4 C -0.149 4.149 5 C -0.073 4.073 6 C -0.197 4.197 7 Br 0.094 6.906 8 C -0.029 4.029 9 N -0.134 5.134 10 C -0.045 4.045 11 C 0.349 3.651 12 O -0.431 6.431 13 N -0.337 5.337 14 C -0.019 4.019 15 C -0.112 4.112 16 C -0.175 4.175 17 C 0.372 3.628 18 O -0.615 6.615 19 O -0.598 6.598 20 C -0.025 4.025 21 H 0.161 0.839 22 H 0.247 0.753 23 H 0.122 0.878 24 H 0.099 0.901 25 H 0.159 0.841 26 H 0.171 0.829 27 H 0.140 0.860 28 H 0.202 0.798 29 H 0.235 0.765 30 H 0.159 0.841 31 H 0.157 0.843 32 H 0.058 0.942 33 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges 13.716 -27.690 5.254 31.344 hybrid contribution -0.995 3.539 -0.490 3.709 sum 12.721 -24.150 4.764 27.708 Atomic orbital electron populations 1.90680 1.18955 1.90799 1.63274 1.16768 0.85583 0.85758 0.74805 1.90694 1.74363 1.35480 1.63108 1.22930 0.97088 0.99846 0.95070 1.21632 0.94895 0.93242 0.97520 1.23260 1.03161 0.96704 0.96542 1.96743 1.93138 1.71530 1.29195 1.23729 0.95076 0.99894 0.84172 1.67830 1.10591 1.04566 1.30384 1.20934 0.98125 0.93608 0.91871 1.17913 0.80224 0.83332 0.83636 1.90951 1.39666 1.26703 1.85773 1.48154 1.50824 1.29635 1.05065 1.22612 0.94923 0.86874 0.97478 1.23145 1.08623 0.87887 0.91591 1.23659 1.00317 1.01857 0.91652 1.32725 1.11828 0.28894 0.89344 1.93333 1.76532 1.25241 1.66360 1.93362 1.75336 1.29593 1.61487 1.22508 0.99307 0.98729 0.81976 0.83871 0.75313 0.87793 0.90149 0.84102 0.82876 0.86037 0.79759 0.76472 0.84118 0.84257 0.94204 0.88458 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 -56.81 18.00 19.95 0.36 -56.45 16 2 C 0.53 38.55 4.97 70.33 0.35 38.90 16 3 O -0.72 -57.18 17.79 22.02 0.39 -56.79 16 4 C -0.14 -7.77 5.76 -19.81 -0.11 -7.88 16 5 C -0.05 -1.91 9.70 22.76 0.22 -1.68 16 6 C -0.12 -3.38 6.25 22.46 0.14 -3.24 16 7 Br 0.01 0.19 33.73 -20.37 -0.69 -0.49 16 8 C 0.13 3.20 10.93 84.81 0.93 4.13 16 9 N -0.42 -12.78 6.90 -183.82 -1.27 -14.05 16 10 C 0.09 4.15 6.75 42.31 0.29 4.43 16 11 C 0.56 27.05 7.82 86.93 0.68 27.73 16 12 O -0.55 -35.14 14.48 12.35 0.18 -34.96 16 13 N -0.60 -18.83 3.33 -815.09 -2.71 -21.54 16 14 C 0.10 1.54 5.40 86.73 0.47 2.01 16 15 C -0.08 -0.03 6.42 31.78 0.20 0.18 16 16 C -0.16 -1.66 2.94 -9.48 -0.03 -1.68 16 17 C 0.41 2.05 8.98 71.98 0.65 2.69 16 18 O -0.78 -28.14 17.78 -127.47 -2.27 -30.40 16 19 O -0.77 -28.72 16.74 -127.47 -2.13 -30.86 16 20 C 0.10 2.53 6.37 86.78 0.55 3.08 16 21 H 0.14 5.93 8.06 -2.91 -0.02 5.91 16 22 H 0.23 2.70 8.06 -2.91 -0.02 2.68 16 23 H 0.10 1.38 7.41 -2.38 -0.02 1.37 16 24 H 0.08 1.30 7.58 -2.39 -0.02 1.28 16 25 H 0.14 -1.16 8.04 -2.39 -0.02 -1.18 16 26 H 0.15 -1.10 8.14 -2.39 -0.02 -1.12 16 27 H 0.12 1.99 7.65 -2.38 -0.02 1.97 16 28 H 0.19 -0.53 7.97 -2.39 -0.02 -0.55 16 29 H 0.22 -1.95 8.14 -2.39 -0.02 -1.97 16 30 H 0.33 11.36 8.90 -74.06 -0.66 10.71 16 31 H 0.32 11.91 8.90 -74.06 -0.66 11.25 16 32 H 0.04 1.53 8.04 -2.39 -0.02 1.51 16 33 H 0.10 2.09 7.90 -2.39 -0.02 2.07 16 Total: -1.00 -137.62 315.82 -5.34 -142.96 By element: Atomic # 1 Polarization: 35.47 SS G_CDS: -1.53 Total: 33.93 kcal Atomic # 6 Polarization: 64.33 SS G_CDS: 4.33 Total: 68.66 kcal Atomic # 7 Polarization: -31.61 SS G_CDS: -3.98 Total: -35.59 kcal Atomic # 8 Polarization: -205.99 SS G_CDS: -3.47 Total: -209.46 kcal Atomic # 35 Polarization: 0.19 SS G_CDS: -0.69 Total: -0.49 kcal Total: -137.62 -5.34 -142.96 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. REAL300009850746.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 70.724 kcal (2) G-P(sol) polarization free energy of solvation -137.617 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -66.894 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.341 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -142.958 kcal (6) G-S(sol) free energy of system = (1) + (5) -72.234 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = -0.13 seconds