Wall clock time and date at job start Thu Jan 16 2020 23:09:47 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 1.22299 * 1 3 3 O 1.22289 * 119.99538 * 2 1 4 4 C 1.47540 * 119.99884 * 180.02562 * 2 1 3 5 5 C 1.39699 * 120.15097 * 180.02562 * 4 2 1 6 6 C 1.37944 * 119.85742 * 179.71980 * 5 4 2 7 7 C 1.38351 * 120.17150 * 0.51304 * 6 5 4 8 8 C 1.50694 * 119.84518 * 179.76082 * 7 6 5 9 9 N 1.46899 * 109.47583 * 259.72475 * 8 7 6 10 10 C 1.46892 * 111.00490 * 180.02562 * 9 8 7 11 11 C 1.50698 * 109.47361 * 180.02562 * 10 9 8 12 12 C 1.37951 * 120.06160 * 259.99956 * 11 10 9 13 13 C 1.38392 * 120.12089 * 179.97438 * 12 11 10 14 14 C 1.38343 * 120.24534 * 359.97438 * 13 12 11 15 15 C 1.37999 * 120.12369 * 359.97438 * 14 13 12 16 16 C 1.39364 * 119.87237 * 0.30653 * 15 14 13 17 Xx 1.57007 * 120.11986 * 179.71825 * 16 15 14 18 17 O 1.42000 * 119.99633 * 359.97438 * 17 16 15 19 18 O 1.41998 * 119.99872 * 179.97438 * 17 16 15 20 19 C 1.38493 * 120.30965 * 359.48604 * 7 6 5 21 20 Br 1.89096 * 119.93171 * 180.27705 * 20 7 6 22 21 C 1.37992 * 120.13501 * 0.25656 * 20 7 6 23 22 H 1.08000 * 120.07335 * 359.97438 * 5 4 2 24 23 H 1.08000 * 119.91709 * 180.27301 * 6 5 4 25 24 H 1.09003 * 109.46674 * 139.72195 * 8 7 6 26 25 H 1.09003 * 109.47059 * 19.72866 * 8 7 6 27 26 H 1.00908 * 110.99687 * 303.95929 * 9 8 7 28 27 H 1.09000 * 109.46952 * 59.99861 * 10 9 8 29 28 H 1.09004 * 109.47140 * 300.00039 * 10 9 8 30 29 H 1.08005 * 119.94143 * 0.02562 * 12 11 10 31 30 H 1.07998 * 119.87706 * 180.02562 * 13 12 11 32 31 H 1.07999 * 119.93927 * 180.02562 * 14 13 12 33 32 H 1.08002 * 120.06049 * 180.02562 * 15 14 13 34 33 H 0.96705 * 113.99766 * 180.02562 * 18 17 16 35 34 H 0.96703 * 113.99809 * 179.97438 * 19 17 16 36 35 H 1.08001 * 120.08576 * 179.97438 * 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 1.2230 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9607 -1.2778 -0.0006 5 6 3.3577 -1.2815 0.0000 6 6 4.0412 -2.4796 0.0053 7 6 3.3469 -3.6763 -0.0006 8 6 4.1012 -4.9809 -0.0002 9 7 4.1386 -5.5254 -1.3641 10 6 4.8671 -6.8004 -1.4022 11 6 4.8851 -7.3267 -2.8141 12 6 3.9986 -8.3125 -3.1954 13 6 4.0136 -8.7964 -4.4919 14 6 4.9163 -8.2948 -5.4125 15 6 5.8069 -7.3078 -5.0422 16 6 5.8001 -6.8210 -3.7364 17 8 7.7428 -5.1862 -4.2499 18 8 6.8056 -5.2083 -1.9760 19 6 1.9620 -3.6808 -0.0012 20 35 1.0239 -5.3227 -0.0014 21 6 1.2653 -2.4897 -0.0012 22 1 3.9013 -0.3483 0.0004 23 1 5.1212 -2.4836 0.0102 24 1 3.6012 -5.6893 0.6603 25 1 5.1189 -4.8121 0.3517 26 1 3.2069 -5.6303 -1.7372 27 1 4.3721 -7.5213 -0.7515 28 1 5.8902 -6.6446 -1.0598 29 1 3.2909 -8.7068 -2.4811 30 1 3.3176 -9.5679 -4.7863 31 1 4.9234 -8.6757 -6.4231 32 1 6.5109 -6.9167 -5.7619 33 1 8.3264 -4.5024 -3.8934 34 1 7.4662 -4.5228 -1.8064 35 1 0.1853 -2.4942 -0.0021 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 REAL300018054989.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:09:47 Heat of formation + Delta-G solvation = 5.646052 kcal Electronic energy + Delta-G solvation = -23811.164328 eV Core-core repulsion = 19861.326401 eV Total energy + Delta-G solvation = -3949.837927 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 = 0.99 seconds Orbital eigenvalues (eV) -40.95959 -40.71671 -39.20819 -37.15878 -35.11168 -33.91902 -33.20484 -32.96011 -32.21098 -32.05044 -31.58799 -30.31262 -27.70353 -25.41990 -23.73694 -23.55663 -22.95990 -22.34773 -20.58401 -18.12507 -17.55433 -17.34844 -16.84397 -16.54950 -16.26919 -15.86327 -15.76562 -15.75115 -15.54021 -15.29621 -14.97122 -14.76780 -14.57117 -14.45862 -14.31889 -13.76910 -13.70939 -13.22816 -12.83836 -12.68740 -12.40361 -12.12555 -11.88981 -11.31958 -11.18184 -10.70887 -10.55451 -10.53816 -10.47609 -10.42353 -9.95265 -9.94329 -9.85678 -9.72106 -9.30574 -6.25660 -2.66425 -0.47066 -0.27399 -0.11102 0.15499 0.42612 2.11788 2.27909 2.86143 3.14477 3.36718 3.46431 3.58794 3.64645 3.72176 3.80092 3.84271 3.92960 4.08420 4.13005 4.29550 4.35844 4.46896 4.50356 4.58616 4.70837 4.75083 4.84492 4.90414 4.98343 5.04165 5.05410 5.31418 5.33219 5.50810 5.72323 5.86184 6.32405 6.50073 6.84002 7.74628 8.12684 Molecular weight = 351.03amu Principal moments of inertia in cm(-1) A = 0.012312 B = 0.003949 C = 0.003335 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2273.649100 B = 7087.858452 C = 8394.846522 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.722 6.722 2 C 0.503 3.497 3 O -0.723 6.723 4 C -0.170 4.170 5 C -0.074 4.074 6 C -0.099 4.099 7 C -0.044 4.044 8 C 0.112 3.888 9 N -0.672 5.672 10 C 0.101 3.899 11 C -0.086 4.086 12 C -0.060 4.060 13 C -0.081 4.081 14 C -0.050 4.050 15 C -0.125 4.125 16 C 0.326 3.674 17 O -0.844 6.844 18 O -0.619 6.619 19 C -0.097 4.097 20 Br -0.020 7.020 21 C -0.059 4.059 22 H 0.121 0.879 23 H 0.156 0.844 24 H 0.069 0.931 25 H 0.090 0.910 26 H 0.342 0.658 27 H 0.090 0.910 28 H 0.097 0.903 29 H 0.203 0.797 30 H 0.209 0.791 31 H 0.209 0.791 32 H 0.163 0.837 33 H 0.308 0.692 34 H 0.326 0.674 35 H 0.122 0.878 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.621 -35.340 -7.178 36.356 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 0.343 3.657 3 O -0.641 6.641 4 C -0.173 4.173 5 C -0.093 4.093 6 C -0.118 4.118 7 C -0.046 4.046 8 C -0.016 4.016 9 N -0.306 5.306 10 C -0.026 4.026 11 C -0.087 4.087 12 C -0.078 4.078 13 C -0.098 4.098 14 C -0.068 4.068 15 C -0.143 4.143 16 C 0.319 3.681 17 O -0.672 6.672 18 O -0.451 6.451 19 C -0.176 4.176 20 Br 0.065 6.935 21 C -0.079 4.079 22 H 0.139 0.861 23 H 0.174 0.826 24 H 0.087 0.913 25 H 0.108 0.892 26 H 0.162 0.838 27 H 0.107 0.893 28 H 0.114 0.886 29 H 0.220 0.780 30 H 0.226 0.774 31 H 0.226 0.774 32 H 0.180 0.820 33 H 0.140 0.860 34 H 0.162 0.838 35 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges 3.628 -36.332 -7.776 37.331 hybrid contribution 1.390 2.785 1.076 3.293 sum 5.017 -33.547 -6.701 34.575 Atomic orbital electron populations 1.90653 1.19072 1.91368 1.62958 1.17392 0.85856 0.86745 0.75715 1.90657 1.74316 1.36162 1.62975 1.21944 0.95953 0.96915 1.02501 1.21545 0.92896 0.99343 0.95502 1.21191 1.00937 0.90112 0.99555 1.19969 0.90838 0.96718 0.97097 1.20815 0.99949 0.90612 0.90213 1.60199 1.21913 1.27376 1.21081 1.21062 1.01278 0.89909 0.90398 1.20810 0.92739 0.97138 0.97969 1.21974 0.94714 0.91766 0.99347 1.22359 0.97427 0.98927 0.91112 1.21964 0.90490 0.90720 1.03586 1.22154 1.02070 0.97474 0.92583 1.28769 0.76989 0.69961 0.92414 1.93464 1.61921 1.59760 1.52063 1.93468 1.57876 1.60552 1.33168 1.21649 0.94337 0.91712 1.09941 1.96510 1.75389 1.23772 1.97789 1.21194 1.00130 0.90366 0.96256 0.86137 0.82649 0.91321 0.89213 0.83782 0.89277 0.88590 0.78006 0.77419 0.77441 0.81999 0.85959 0.83761 0.85983 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 20. 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 -54.31 17.25 17.78 0.31 -54.01 16 2 C 0.50 35.50 8.01 70.28 0.56 36.06 16 3 O -0.72 -54.72 17.24 17.81 0.31 -54.41 16 4 C -0.17 -9.43 5.87 -20.11 -0.12 -9.55 16 5 C -0.07 -3.52 9.60 22.55 0.22 -3.31 16 6 C -0.10 -3.66 9.65 22.23 0.21 -3.45 16 7 C -0.04 -1.44 5.40 -19.78 -0.11 -1.54 16 8 C 0.11 2.71 5.19 85.56 0.44 3.16 16 9 N -0.67 -15.35 5.73 -522.01 -2.99 -18.34 16 10 C 0.10 1.66 4.85 85.56 0.42 2.08 16 11 C -0.09 -1.12 5.42 -19.65 -0.11 -1.22 16 12 C -0.06 -0.10 9.66 22.24 0.21 0.11 16 13 C -0.08 0.24 10.04 22.33 0.22 0.46 16 14 C -0.05 -0.04 10.03 22.24 0.22 0.19 16 15 C -0.13 -1.63 9.75 22.48 0.22 -1.41 16 16 C 0.33 6.84 9.76 22.82 0.22 7.06 16 17 O -0.84 -37.03 17.25 -127.47 -2.20 -39.23 16 18 O -0.62 -21.51 13.36 -127.47 -1.70 -23.22 16 19 C -0.10 -3.45 6.20 22.27 0.14 -3.31 16 20 Br -0.02 -0.49 30.98 -20.37 -0.63 -1.12 16 21 C -0.06 -2.78 9.33 22.57 0.21 -2.57 16 22 H 0.12 5.92 7.65 -2.91 -0.02 5.89 16 23 H 0.16 4.85 8.03 -2.91 -0.02 4.82 16 24 H 0.07 1.37 7.13 -2.39 -0.02 1.35 16 25 H 0.09 2.18 7.99 -2.39 -0.02 2.16 16 26 H 0.34 7.33 7.65 -89.69 -0.69 6.65 16 27 H 0.09 0.79 8.00 -2.39 -0.02 0.77 16 28 H 0.10 2.17 5.75 -2.39 -0.01 2.16 16 29 H 0.20 -1.03 8.04 -2.91 -0.02 -1.06 16 30 H 0.21 -2.42 8.06 -2.91 -0.02 -2.44 16 31 H 0.21 -1.49 8.06 -2.91 -0.02 -1.52 16 32 H 0.16 2.65 7.77 -2.91 -0.02 2.62 16 33 H 0.31 12.84 8.90 -74.05 -0.66 12.18 16 34 H 0.33 10.99 8.90 -74.06 -0.66 10.33 16 35 H 0.12 5.96 7.65 -2.91 -0.02 5.94 16 Total: -1.00 -111.52 330.16 -6.17 -117.70 By element: Atomic # 1 Polarization: 52.10 SS G_CDS: -2.23 Total: 49.87 kcal Atomic # 6 Polarization: 19.78 SS G_CDS: 2.97 Total: 22.76 kcal Atomic # 7 Polarization: -15.35 SS G_CDS: -2.99 Total: -18.34 kcal Atomic # 8 Polarization: -167.57 SS G_CDS: -3.29 Total: -170.86 kcal Atomic # 35 Polarization: -0.49 SS G_CDS: -0.63 Total: -1.12 kcal Total: -111.52 -6.17 -117.70 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. REAL300018054989.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 123.342 kcal (2) G-P(sol) polarization free energy of solvation -111.524 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 11.818 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.172 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.696 kcal (6) G-S(sol) free energy of system = (1) + (5) 5.646 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.99 seconds