Wall clock time and date at job start Mon Jan 13 2020 21:42:50 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 1.22264 * 1 3 3 O 1.22261 * 119.99415 * 2 1 4 4 C 1.47783 * 120.00554 * 179.97438 * 2 1 3 5 5 C 1.39665 * 120.00861 * 179.97438 * 4 2 1 6 6 C 1.37818 * 120.01531 * 179.74736 * 5 4 2 7 7 C 1.39545 * 120.02000 * 0.54838 * 6 5 4 8 8 C 1.48043 * 119.98636 * 179.72164 * 7 6 5 9 9 O 1.21529 * 119.99627 * 131.43855 * 8 7 6 10 10 N 1.34773 * 120.00632 * 311.43742 * 8 7 6 11 11 C 1.46922 * 120.62692 * 355.08100 * 10 8 7 12 12 C 1.53196 * 108.77462 * 233.58360 * 11 10 8 13 13 C 1.53039 * 109.31238 * 305.36583 * 12 11 10 14 Xx 1.56998 * 109.45786 * 181.38374 * 13 12 11 15 14 O 1.41999 * 120.00185 * 29.93111 * 14 13 12 16 15 O 1.42000 * 119.99962 * 209.93183 * 14 13 12 17 16 C 1.53038 * 109.53821 * 61.36564 * 13 12 11 18 17 C 1.46926 * 120.63154 * 175.05474 * 10 8 7 19 18 C 1.39649 * 120.01904 * 359.45308 * 7 6 5 20 19 Br 1.89101 * 120.01100 * 180.25336 * 19 7 6 21 20 C 1.37953 * 119.98203 * 0.26771 * 19 7 6 22 21 H 1.07997 * 119.99179 * 0.02562 * 5 4 2 23 22 H 1.07994 * 119.99017 * 180.27010 * 6 5 4 24 23 H 1.08998 * 109.58809 * 353.36906 * 11 10 8 25 24 H 1.09001 * 109.59169 * 113.80162 * 11 10 8 26 25 H 1.09001 * 109.49511 * 65.31998 * 12 11 10 27 26 H 1.09004 * 109.49778 * 185.41065 * 12 11 10 28 27 H 1.08996 * 109.44875 * 301.35025 * 13 12 11 29 28 H 0.96700 * 113.99955 * 179.97438 * 15 14 13 30 29 H 0.96706 * 114.00566 * 180.02562 * 16 14 13 31 30 H 1.08995 * 109.49705 * 178.68393 * 17 13 12 32 31 H 1.09001 * 109.52708 * 58.60170 * 17 13 12 33 32 H 1.09004 * 109.58523 * 246.20179 * 18 10 8 34 33 H 1.09001 * 109.58779 * 6.48481 * 18 10 8 35 34 H 1.07995 * 120.01036 * 179.97438 * 21 19 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 1.8338 1.0589 0.0000 4 6 1.9617 -1.2798 0.0006 5 6 3.3583 -1.2798 0.0000 6 6 4.0477 -2.4732 0.0058 7 6 3.3507 -3.6821 0.0007 8 6 4.0920 -4.9636 0.0007 9 8 3.7903 -5.8400 0.7867 10 7 5.1012 -5.1584 -0.8710 11 6 5.4081 -4.1532 -1.8976 12 6 5.4168 -4.8358 -3.2690 13 6 6.3861 -6.0198 -3.2390 14 8 6.1939 -5.9255 -5.8206 15 8 6.6892 -8.0910 -4.7650 16 6 5.9188 -7.0374 -2.1958 17 6 5.9159 -6.3797 -0.8122 18 6 1.9542 -3.6834 0.0012 19 35 1.0099 -5.3218 0.0014 20 6 1.2637 -2.4891 0.0012 21 1 3.8982 -0.3445 -0.0004 22 1 5.1276 -2.4728 0.0098 23 1 4.6480 -3.3722 -1.8830 24 1 6.3873 -3.7167 -1.7006 25 1 4.4140 -5.1925 -3.5042 26 1 5.7371 -4.1225 -4.0285 27 1 7.3837 -5.6656 -2.9794 28 1 6.2380 -6.4314 -6.6435 29 1 6.6927 -8.4190 -5.6747 30 1 6.5965 -7.8911 -2.1914 31 1 4.9114 -7.3739 -2.4408 32 1 6.9365 -6.1248 -0.5266 33 1 5.4922 -7.0667 -0.0796 34 1 0.1837 -2.4896 0.0012 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 REAL300009850672.mol2 35 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 21:42:50 Heat of formation + Delta-G solvation = -91.230463 kcal Electronic energy + Delta-G solvation = -23895.448658 eV Core-core repulsion = 19879.179940 eV Total energy + Delta-G solvation = -4016.268719 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.029 amu Computer time = 0.63 seconds Orbital eigenvalues (eV) -41.99180 -40.45479 -39.07530 -38.47923 -35.13417 -34.43237 -33.44839 -33.03692 -32.71317 -32.17981 -31.89298 -30.39005 -26.99737 -25.28518 -24.65375 -23.44472 -22.40236 -20.86946 -20.53643 -18.84264 -17.78155 -17.38005 -17.05554 -16.34701 -15.91322 -15.81850 -15.64423 -15.58745 -15.46187 -15.22971 -15.14419 -14.77793 -14.62850 -14.43055 -14.33580 -14.00027 -13.77353 -13.60976 -12.66983 -12.46200 -12.31379 -12.30430 -11.90328 -11.63103 -11.03065 -10.90526 -10.82234 -10.52850 -10.40434 -10.25156 -10.10882 -9.95443 -9.88325 -9.81444 -6.29615 -2.01725 -0.53951 0.00933 0.40098 1.26855 1.49688 2.21161 2.70618 2.78221 2.99544 3.23822 3.28781 3.43168 3.51884 3.62962 3.77408 3.93713 4.08299 4.15635 4.19046 4.26606 4.31690 4.41383 4.53964 4.61114 4.66504 4.79147 4.82078 4.87036 4.97388 5.12443 5.42196 5.55027 5.78429 6.63192 6.73208 6.80532 7.77455 8.11887 Molecular weight = 343.03amu Principal moments of inertia in cm(-1) A = 0.012906 B = 0.004540 C = 0.003889 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2169.027334 B = 6165.976643 C = 7197.200543 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.723 6.723 2 C 0.501 3.499 3 O -0.713 6.713 4 C -0.140 4.140 5 C -0.067 4.067 6 C -0.068 4.068 7 C -0.111 4.111 8 C 0.577 3.423 9 O -0.521 6.521 10 N -0.613 5.613 11 C 0.119 3.881 12 C -0.182 4.182 13 C 0.392 3.608 14 O -0.774 6.774 15 O -0.775 6.775 16 C -0.177 4.177 17 C 0.139 3.861 18 C -0.067 4.067 19 Br -0.032 7.032 20 C -0.066 4.066 21 H 0.146 0.854 22 H 0.198 0.802 23 H 0.120 0.880 24 H 0.159 0.841 25 H 0.086 0.914 26 H 0.133 0.867 27 H 0.207 0.793 28 H 0.321 0.679 29 H 0.321 0.679 30 H 0.134 0.866 31 H 0.085 0.915 32 H 0.148 0.852 33 H 0.124 0.876 34 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.401 -15.336 1.067 22.479 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 -0.641 6.641 2 C 0.340 3.660 3 O -0.631 6.631 4 C -0.143 4.143 5 C -0.086 4.086 6 C -0.087 4.087 7 C -0.116 4.116 8 C 0.365 3.635 9 O -0.396 6.396 10 N -0.346 5.346 11 C -0.003 4.003 12 C -0.219 4.219 13 C 0.371 3.629 14 O -0.606 6.606 15 O -0.607 6.607 16 C -0.215 4.215 17 C 0.018 3.982 18 C -0.147 4.147 19 Br 0.054 6.946 20 C -0.087 4.087 21 H 0.164 0.836 22 H 0.215 0.785 23 H 0.138 0.862 24 H 0.176 0.824 25 H 0.104 0.896 26 H 0.151 0.849 27 H 0.224 0.776 28 H 0.154 0.846 29 H 0.154 0.846 30 H 0.152 0.848 31 H 0.104 0.896 32 H 0.166 0.834 33 H 0.142 0.858 34 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges 15.608 -15.403 2.960 22.128 hybrid contribution -0.881 -0.357 -2.065 2.273 sum 14.727 -15.760 0.895 21.589 Atomic orbital electron populations 1.90697 1.19475 1.91247 1.62711 1.17447 0.85852 0.86760 0.75988 1.90676 1.74114 1.35720 1.62612 1.22183 0.96831 0.96332 0.98941 1.21628 0.92046 1.00092 0.94788 1.21642 1.02047 0.88084 0.96916 1.19872 0.91345 0.95230 1.05160 1.17988 0.78922 0.85667 0.80929 1.90851 1.65096 1.43736 1.39961 1.48350 1.32169 1.21774 1.32293 1.22681 1.08257 0.89978 0.79422 1.23296 1.01603 0.96768 1.00266 1.32568 1.05868 0.84304 0.40138 1.93428 1.97574 1.39318 1.30243 1.93420 1.97835 1.46019 1.23417 1.23287 1.06539 1.01149 0.90514 1.22193 0.98966 0.85841 0.91170 1.21755 0.94135 0.91853 1.06943 1.96701 1.75260 1.25073 1.97536 1.21172 1.00473 0.90179 0.96842 0.83632 0.78541 0.86226 0.82379 0.89566 0.84918 0.77605 0.84563 0.84575 0.84804 0.89605 0.83445 0.85841 0.86145 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -50.59 17.23 17.90 0.31 -50.28 16 2 C 0.50 31.48 8.01 70.35 0.56 32.04 16 3 O -0.71 -47.95 17.23 17.91 0.31 -47.64 16 4 C -0.14 -6.47 5.87 -20.07 -0.12 -6.59 16 5 C -0.07 -2.25 9.58 22.52 0.22 -2.03 16 6 C -0.07 -1.45 7.51 22.49 0.17 -1.28 16 7 C -0.11 -2.74 4.85 -20.02 -0.10 -2.84 16 8 C 0.58 11.08 6.69 86.85 0.58 11.66 16 9 O -0.52 -13.21 14.89 -3.81 -0.06 -13.26 16 10 N -0.61 -5.17 2.97 -822.08 -2.44 -7.62 16 11 C 0.12 0.44 5.25 86.36 0.45 0.89 16 12 C -0.18 -1.53 5.29 30.67 0.16 -1.36 16 13 C 0.39 3.36 5.89 30.62 0.18 3.54 16 14 O -0.77 -26.10 16.88 -127.47 -2.15 -28.25 16 15 O -0.78 -25.40 16.88 -127.47 -2.15 -27.56 16 16 C -0.18 -1.25 5.29 30.67 0.16 -1.09 16 17 C 0.14 0.41 6.44 86.36 0.56 0.96 16 18 C -0.07 -2.19 6.24 22.54 0.14 -2.05 16 19 Br -0.03 -0.96 31.52 -20.37 -0.64 -1.60 16 20 C -0.07 -2.77 9.32 22.54 0.21 -2.56 16 21 H 0.15 4.83 7.63 -2.91 -0.02 4.81 16 22 H 0.20 1.68 7.30 -2.91 -0.02 1.66 16 23 H 0.12 0.95 5.09 -2.39 -0.01 0.93 16 24 H 0.16 -1.08 8.14 -2.39 -0.02 -1.10 16 25 H 0.09 1.26 8.14 -2.39 -0.02 1.24 16 26 H 0.13 1.22 7.88 -2.38 -0.02 1.20 16 27 H 0.21 -0.67 8.14 -2.39 -0.02 -0.69 16 28 H 0.32 10.32 8.90 -74.06 -0.66 9.66 16 29 H 0.32 10.07 8.90 -74.05 -0.66 9.41 16 30 H 0.13 0.93 7.88 -2.39 -0.02 0.92 16 31 H 0.09 1.13 8.14 -2.39 -0.02 1.11 16 32 H 0.15 -0.95 8.14 -2.38 -0.02 -0.96 16 33 H 0.12 0.80 6.99 -2.39 -0.02 0.79 16 34 H 0.12 5.51 7.63 -2.91 -0.02 5.49 16 Total: -1.00 -107.25 312.78 -5.20 -112.45 By element: Atomic # 1 Polarization: 36.00 SS G_CDS: -1.55 Total: 34.45 kcal Atomic # 6 Polarization: 26.13 SS G_CDS: 3.18 Total: 29.30 kcal Atomic # 7 Polarization: -5.17 SS G_CDS: -2.44 Total: -7.62 kcal Atomic # 8 Polarization: -163.25 SS G_CDS: -3.74 Total: -166.99 kcal Atomic # 35 Polarization: -0.96 SS G_CDS: -0.64 Total: -1.60 kcal Total: -107.25 -5.20 -112.45 kcal The number of atoms in the molecule is 34 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. REAL300009850672.mol2 35 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 21.220 kcal (2) G-P(sol) polarization free energy of solvation -107.253 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -86.033 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.197 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -112.450 kcal (6) G-S(sol) free energy of system = (1) + (5) -91.230 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.63 seconds