Wall clock time and date at job start Mon Jan 13 2020 22:41:12 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 1.22257 * 1 3 3 O 1.22261 * 119.99542 * 2 1 4 4 C 1.47789 * 120.00343 * 179.97438 * 2 1 3 5 5 C 1.39669 * 120.00397 * 359.97438 * 4 2 1 6 6 C 1.37814 * 120.01326 * 179.97438 * 5 4 2 7 7 C 1.39542 * 120.02693 * 359.96175 * 6 5 4 8 8 C 1.48036 * 119.99713 * 179.97438 * 7 6 5 9 9 O 1.21530 * 120.00389 * 234.90938 * 8 7 6 10 10 N 1.34777 * 119.99641 * 54.90053 * 8 7 6 11 11 C 1.46923 * 120.63506 * 355.73698 * 10 8 7 12 12 C 1.53187 * 108.77800 * 126.41010 * 11 10 8 13 13 C 1.53041 * 109.31487 * 54.63579 * 12 11 10 14 14 C 1.53038 * 109.53521 * 298.63714 * 13 12 11 15 Xx 1.57008 * 109.49652 * 181.31543 * 14 13 12 16 15 O 1.41998 * 119.99840 * 149.99704 * 15 14 13 17 16 O 1.41998 * 119.99589 * 329.99887 * 15 14 13 18 17 C 1.46932 * 120.62793 * 175.75219 * 10 8 7 19 18 C 1.39660 * 120.01274 * 0.27361 * 7 6 5 20 19 Br 1.89097 * 120.01000 * 179.72259 * 19 7 6 21 20 C 1.37944 * 119.98352 * 359.51091 * 19 7 6 22 21 H 1.07999 * 119.99111 * 359.97438 * 5 4 2 23 22 H 1.07999 * 119.98805 * 179.97438 * 6 5 4 24 23 H 1.09003 * 109.58413 * 6.62181 * 11 10 8 25 24 H 1.09001 * 109.70158 * 246.27085 * 11 10 8 26 25 H 1.09004 * 109.49856 * 294.68499 * 12 11 10 27 26 H 1.08998 * 109.49855 * 174.58851 * 12 11 10 28 27 H 1.09005 * 109.46079 * 178.61620 * 13 12 11 29 28 H 1.08999 * 109.44486 * 58.64911 * 13 12 11 30 29 H 1.09003 * 109.50153 * 301.37798 * 14 13 12 31 30 H 0.96704 * 113.99564 * 180.02562 * 16 15 14 32 31 H 0.96700 * 114.00589 * 0.02562 * 17 15 14 33 32 H 1.09006 * 109.58394 * 113.80472 * 18 10 8 34 33 H 1.08998 * 109.58952 * 353.38004 * 18 10 8 35 34 H 1.07998 * 120.01301 * 180.23053 * 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 1.9616 -1.2798 0.0006 5 6 1.2634 -2.4895 0.0017 6 6 1.9523 -3.6831 0.0017 7 6 3.3478 -3.6839 -0.0002 8 6 4.0871 -4.9664 0.0003 9 8 4.9160 -5.1896 0.8606 10 7 3.8409 -5.8865 -0.9532 11 6 2.7777 -5.6717 -1.9441 12 6 3.3719 -5.8298 -3.3471 13 6 4.0644 -7.1905 -3.4532 14 6 5.2041 -7.2655 -2.4346 15 8 7.3167 -8.7541 -2.2564 16 8 5.2147 -9.7940 -2.9979 17 6 4.6306 -7.1237 -1.0213 18 6 4.0470 -2.4750 0.0037 19 35 5.9380 -2.4762 0.0090 20 6 3.3580 -1.2800 -0.0008 21 1 0.1834 -2.4895 0.0025 22 1 1.4121 -4.6182 0.0029 23 1 2.3702 -4.6671 -1.8309 24 1 1.9854 -6.4059 -1.7980 25 1 4.0983 -5.0370 -3.5260 26 1 2.5754 -5.7681 -4.0887 27 1 4.4669 -7.3157 -4.4585 28 1 3.3428 -7.9817 -3.2498 29 1 5.9135 -6.4596 -2.6224 30 1 7.6782 -9.6440 -2.3685 31 1 4.2816 -9.6240 -3.1861 32 1 3.9911 -7.9780 -0.7990 33 1 5.4458 -7.0772 -0.2991 34 1 3.8982 -0.3448 -0.0016 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 REAL300009850839.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 22:41:12 Heat of formation + Delta-G solvation = -83.563877 kcal Electronic energy + Delta-G solvation = -23965.114906 eV Core-core repulsion = 19949.178636 eV Total energy + Delta-G solvation = -4015.936270 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 = 1.76 seconds Orbital eigenvalues (eV) -42.05365 -40.46544 -39.08035 -38.52933 -35.12084 -34.56388 -33.48984 -33.02290 -32.86326 -32.66933 -31.61040 -30.41833 -27.36951 -25.36127 -24.36360 -23.44561 -22.35626 -20.88837 -20.56818 -18.85449 -17.84541 -17.41769 -17.13132 -16.37406 -16.05963 -15.86151 -15.78240 -15.60398 -15.45259 -15.23240 -15.14132 -14.95982 -14.66095 -14.42232 -14.28266 -14.07769 -13.80043 -13.34094 -12.61802 -12.47585 -12.29007 -12.15301 -11.90057 -11.63216 -11.25257 -11.19020 -10.98867 -10.51104 -10.38661 -10.25847 -10.10542 -9.94702 -9.90418 -9.87414 -6.61993 -2.31598 -0.54403 -0.00211 0.36782 1.17200 1.39161 2.16274 2.61765 2.80235 3.00940 3.18432 3.44337 3.57169 3.58584 3.63041 3.76736 4.03299 4.08762 4.10512 4.18921 4.29169 4.36068 4.46104 4.53660 4.63470 4.77080 4.80297 4.82017 4.97067 5.04596 5.06326 5.41800 5.53251 5.74428 6.40308 6.62234 6.86879 7.79286 8.13521 Molecular weight = 343.03amu Principal moments of inertia in cm(-1) A = 0.015517 B = 0.004519 C = 0.003794 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1804.042498 B = 6194.584217 C = 7378.416719 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.713 6.713 2 C 0.501 3.499 3 O -0.722 6.722 4 C -0.137 4.137 5 C -0.064 4.064 6 C -0.068 4.068 7 C -0.101 4.101 8 C 0.575 3.425 9 O -0.525 6.525 10 N -0.583 5.583 11 C 0.062 3.938 12 C -0.106 4.106 13 C -0.166 4.166 14 C 0.348 3.652 15 O -0.708 6.708 16 O -0.760 6.760 17 C 0.069 3.931 18 C -0.065 4.065 19 Br -0.032 7.032 20 C -0.062 4.062 21 H 0.146 0.854 22 H 0.191 0.809 23 H 0.113 0.887 24 H 0.133 0.867 25 H 0.085 0.915 26 H 0.159 0.841 27 H 0.126 0.874 28 H 0.134 0.866 29 H 0.160 0.840 30 H 0.336 0.664 31 H 0.315 0.685 32 H 0.133 0.867 33 H 0.105 0.895 34 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.531 -15.233 -7.800 17.300 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 -0.631 6.631 2 C 0.340 3.660 3 O -0.640 6.640 4 C -0.141 4.141 5 C -0.082 4.082 6 C -0.087 4.087 7 C -0.106 4.106 8 C 0.363 3.637 9 O -0.400 6.400 10 N -0.319 5.319 11 C -0.058 4.058 12 C -0.144 4.144 13 C -0.203 4.203 14 C 0.320 3.680 15 O -0.540 6.540 16 O -0.587 6.587 17 C -0.053 4.053 18 C -0.146 4.146 19 Br 0.054 6.946 20 C -0.082 4.082 21 H 0.164 0.836 22 H 0.208 0.792 23 H 0.131 0.869 24 H 0.151 0.849 25 H 0.104 0.896 26 H 0.176 0.824 27 H 0.144 0.856 28 H 0.152 0.848 29 H 0.177 0.823 30 H 0.170 0.830 31 H 0.148 0.852 32 H 0.151 0.849 33 H 0.124 0.876 34 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 3.941 -14.421 -7.066 16.536 hybrid contribution 0.064 -0.422 0.077 0.434 sum 4.005 -14.843 -6.989 16.888 Atomic orbital electron populations 1.90681 1.18688 1.91148 1.62596 1.17423 0.85914 0.86631 0.76008 1.90700 1.74332 1.36308 1.62686 1.22184 0.94458 0.98610 0.98803 1.21597 1.01611 0.90362 0.94656 1.21555 0.90602 0.99441 0.97081 1.19629 0.94667 0.90828 1.05514 1.18216 0.81442 0.82650 0.81384 1.90876 1.34188 1.77751 1.37158 1.48106 1.34117 1.17828 1.31849 1.22953 0.89555 1.06968 0.86314 1.22442 1.01775 0.91861 0.98288 1.23211 0.95050 1.01353 1.00689 1.32967 0.89979 0.46201 0.98811 1.93350 1.38765 1.28272 1.93611 1.94155 1.24974 1.46318 1.93257 1.22155 0.99250 0.89420 0.94437 1.21680 0.91216 0.94416 1.07241 1.96720 1.01097 1.99224 1.97569 1.21162 0.93590 0.96893 0.96554 0.83626 0.79156 0.86924 0.84939 0.89630 0.82379 0.85591 0.84791 0.82290 0.83015 0.85246 0.84941 0.87624 0.85823 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.71 -46.99 17.23 17.92 0.31 -46.68 16 2 C 0.50 30.75 8.01 70.35 0.56 31.31 16 3 O -0.72 -49.33 17.23 17.91 0.31 -49.03 16 4 C -0.14 -6.15 5.88 -20.07 -0.12 -6.27 16 5 C -0.06 -2.09 9.58 22.52 0.22 -1.87 16 6 C -0.07 -1.46 7.42 22.48 0.17 -1.30 16 7 C -0.10 -2.49 4.87 -20.02 -0.10 -2.59 16 8 C 0.58 12.13 6.51 86.84 0.57 12.70 16 9 O -0.53 -15.12 15.34 -3.81 -0.06 -15.18 16 10 N -0.58 -6.38 2.97 -822.10 -2.44 -8.82 16 11 C 0.06 0.16 5.55 86.36 0.48 0.64 16 12 C -0.11 0.16 6.08 30.67 0.19 0.35 16 13 C -0.17 -0.17 4.84 30.62 0.15 -0.02 16 14 C 0.35 3.74 5.69 30.67 0.17 3.92 16 15 O -0.71 -25.69 17.78 -127.47 -2.27 -27.96 16 16 O -0.76 -23.71 17.65 -127.47 -2.25 -25.96 16 17 C 0.07 0.79 6.42 86.36 0.55 1.34 16 18 C -0.07 -2.06 6.24 22.54 0.14 -1.92 16 19 Br -0.03 -0.93 31.79 -20.37 -0.65 -1.58 16 20 C -0.06 -2.46 9.32 22.54 0.21 -2.25 16 21 H 0.15 4.74 7.63 -2.91 -0.02 4.72 16 22 H 0.19 2.00 7.41 -2.91 -0.02 1.98 16 23 H 0.11 0.65 4.76 -2.39 -0.01 0.63 16 24 H 0.13 -0.51 8.14 -2.39 -0.02 -0.53 16 25 H 0.09 0.03 8.14 -2.39 -0.02 0.02 16 26 H 0.16 -1.09 8.14 -2.39 -0.02 -1.11 16 27 H 0.13 0.06 8.14 -2.38 -0.02 0.04 16 28 H 0.13 -0.29 6.83 -2.39 -0.02 -0.31 16 29 H 0.16 1.44 8.14 -2.39 -0.02 1.42 16 30 H 0.34 11.69 9.20 -74.05 -0.68 11.01 16 31 H 0.32 6.24 7.00 -74.06 -0.52 5.73 16 32 H 0.13 1.03 8.14 -2.38 -0.02 1.01 16 33 H 0.11 1.92 7.03 -2.39 -0.02 1.90 16 34 H 0.12 5.40 7.63 -2.91 -0.02 5.38 16 Total: -1.00 -103.98 312.78 -5.29 -109.26 By element: Atomic # 1 Polarization: 33.33 SS G_CDS: -1.43 Total: 31.90 kcal Atomic # 6 Polarization: 30.84 SS G_CDS: 3.19 Total: 34.03 kcal Atomic # 7 Polarization: -6.38 SS G_CDS: -2.44 Total: -8.82 kcal Atomic # 8 Polarization: -160.84 SS G_CDS: -3.96 Total: -164.80 kcal Atomic # 35 Polarization: -0.93 SS G_CDS: -0.65 Total: -1.58 kcal Total: -103.98 -5.29 -109.26 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. REAL300009850839.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 25.701 kcal (2) G-P(sol) polarization free energy of solvation -103.979 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -78.278 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.285 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.265 kcal (6) G-S(sol) free energy of system = (1) + (5) -83.564 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.76 seconds