Wall clock time and date at job start Mon Jan 13 2020 22:54:43 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 1.21918 * 1 3 3 O 1.21918 * 120.00454 * 2 1 4 4 C 1.50702 * 120.00014 * 180.02562 * 2 1 3 5 5 N 1.46505 * 109.46975 * 359.97438 * 4 2 1 6 6 C 1.35469 * 119.46786 * 269.98003 * 5 4 2 7 7 C 1.35827 * 121.21497 * 179.97438 * 6 5 4 8 8 Br 1.89098 * 119.94187 * 179.97438 * 7 6 5 9 9 C 1.39529 * 120.11135 * 359.72380 * 7 6 5 10 10 C 1.39341 * 118.95759 * 0.56574 * 9 7 6 11 11 C 1.47082 * 120.57774 * 179.71338 * 10 9 7 12 12 O 1.21644 * 120.00549 * 5.89372 * 11 10 9 13 13 N 1.34778 * 119.99623 * 185.89294 * 11 10 9 14 14 C 1.46505 * 119.99901 * 174.92635 * 13 11 10 15 15 H 1.08999 * 115.54697 * 9.41722 * 14 13 11 16 16 C 1.52999 * 117.50023 * 223.74790 * 14 13 11 17 17 C 1.52997 * 117.49932 * 155.08822 * 14 13 11 18 18 H 1.08996 * 117.49870 * 0.02562 * 17 14 13 19 Xx 1.57004 * 117.50128 * 215.00491 * 17 14 13 20 19 O 1.41995 * 120.00432 * 149.99720 * 19 17 14 21 20 O 1.42001 * 119.99596 * 329.99868 * 19 17 14 22 21 C 1.34649 * 119.46692 * 90.00023 * 5 4 2 23 22 O 1.21890 * 120.09675 * 0.02562 * 22 5 4 24 23 H 1.09001 * 109.47415 * 239.99575 * 4 2 1 25 24 H 1.08995 * 109.47637 * 119.99246 * 4 2 1 26 25 H 1.07996 * 119.39091 * 0.02562 * 6 5 4 27 26 H 1.07999 * 120.52109 * 180.30630 * 9 7 6 28 27 H 0.97001 * 120.00651 * 354.92818 * 13 11 10 29 28 H 1.09000 * 117.49524 * 359.97438 * 16 14 13 30 29 H 1.08998 * 117.50136 * 144.97345 * 16 14 13 31 30 H 0.96695 * 114.00396 * 179.97438 * 20 19 17 32 31 H 0.96693 * 113.99853 * 179.97438 * 21 19 17 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 1.0206 -2.4186 -0.0005 6 6 0.5883 -2.9257 1.1790 7 6 -0.2943 -3.9573 1.2205 8 35 -0.8732 -4.6376 2.8872 9 6 -0.7785 -4.5124 0.0355 10 6 -0.3330 -3.9995 -1.1811 11 6 -0.8153 -4.5619 -2.4517 12 8 -1.6887 -5.4086 -2.4496 13 7 -0.2893 -4.1392 -3.6184 14 6 -0.6887 -4.7767 -4.8756 15 1 -1.5266 -5.4703 -4.8055 16 6 0.4146 -5.1012 -5.8847 17 6 -0.5593 -3.9523 -6.1579 18 1 -0.1767 -2.9358 -6.0663 19 8 -1.9953 -3.1019 -8.1393 20 8 -2.2726 -5.4354 -7.4132 21 6 0.5897 -2.9218 -1.1727 22 8 0.9910 -2.4526 -2.2237 23 1 2.5994 -1.3633 0.8893 24 1 2.5993 -1.3626 -0.8906 25 1 0.9516 -2.5013 2.1033 26 1 -1.4842 -5.3295 0.0608 27 1 0.3536 -3.4128 -3.6258 28 1 1.4375 -4.8400 -5.6134 29 1 0.3028 -6.0085 -6.4783 30 1 -2.6705 -3.3313 -8.7923 31 1 -2.9256 -5.4728 -8.1253 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 REAL300009850881.mol2 32 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 22:54:43 Heat of formation + Delta-G solvation = -66.571092 kcal Electronic energy + Delta-G solvation = -23964.699685 eV Core-core repulsion = 19720.929793 eV Total energy + Delta-G solvation = -4243.769892 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 346.008 amu Computer time = 0.61 seconds Orbital eigenvalues (eV) -42.96540 -41.10217 -39.61933 -38.82670 -38.47313 -35.87092 -35.05147 -34.11757 -32.90192 -32.79484 -32.31959 -30.44503 -29.19082 -26.69826 -24.21405 -23.74075 -23.04082 -22.37167 -20.80316 -19.55601 -18.85658 -18.44628 -17.69493 -17.63105 -17.15200 -16.40843 -16.07822 -16.04996 -15.75944 -15.72681 -15.55949 -15.15103 -15.05747 -14.90115 -14.22152 -14.05315 -13.89468 -13.63571 -13.23490 -13.14775 -12.74092 -12.26906 -11.71562 -11.40609 -11.34837 -11.19492 -11.05989 -10.94084 -10.64096 -10.58061 -10.45664 -9.95720 -9.90386 -9.22475 -6.39654 -2.40929 -0.89393 0.24566 0.30162 1.17919 1.32155 1.54525 1.85620 2.22595 2.39259 2.68284 2.76704 3.18016 3.27545 3.31530 3.50715 3.50836 3.89388 4.00582 4.09718 4.10857 4.27247 4.37284 4.39183 4.48517 4.56192 4.85429 4.97035 5.57061 5.97794 6.48879 6.57562 6.76341 6.81116 7.80350 8.05427 Molecular weight = 346.01amu Principal moments of inertia in cm(-1) A = 0.011350 B = 0.003938 C = 0.003092 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2466.353099 B = 7108.480321 C = 9052.768422 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.468 3.532 3 O -0.726 6.726 4 C 0.034 3.966 5 N -0.452 5.452 6 C 0.235 3.765 7 C -0.231 4.231 8 Br 0.010 6.990 9 C 0.109 3.891 10 C -0.306 4.306 11 C 0.598 3.402 12 O -0.550 6.550 13 N -0.690 5.690 14 C 0.084 3.916 15 H 0.170 0.830 16 C -0.108 4.108 17 C 0.294 3.706 18 H 0.221 0.779 19 O -0.783 6.783 20 O -0.744 6.744 21 C 0.531 3.469 22 O -0.566 6.566 23 H 0.147 0.853 24 H 0.118 0.882 25 H 0.204 0.796 26 H 0.175 0.825 27 H 0.426 0.574 28 H 0.207 0.793 29 H 0.188 0.812 30 H 0.324 0.676 31 H 0.329 0.671 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.644 -17.916 6.547 19.893 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 -0.634 6.634 2 C 0.305 3.695 3 O -0.643 6.643 4 C -0.089 4.089 5 N -0.153 5.153 6 C 0.097 3.903 7 C -0.314 4.314 8 Br 0.094 6.906 9 C 0.085 3.915 10 C -0.314 4.314 11 C 0.389 3.611 12 O -0.430 6.430 13 N -0.351 5.351 14 C -0.023 4.023 15 H 0.187 0.813 16 C -0.143 4.143 17 C 0.269 3.731 18 H 0.237 0.763 19 O -0.614 6.614 20 O -0.576 6.576 21 C 0.335 3.665 22 O -0.451 6.451 23 H 0.165 0.835 24 H 0.136 0.864 25 H 0.221 0.779 26 H 0.193 0.807 27 H 0.276 0.724 28 H 0.223 0.777 29 H 0.204 0.796 30 H 0.157 0.843 31 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges 6.068 -17.762 7.645 20.267 hybrid contribution -1.096 0.720 -1.718 2.161 sum 4.972 -17.041 5.927 18.715 Atomic orbital electron populations 1.90682 1.19398 1.91005 1.62310 1.19153 0.86512 0.88019 0.75794 1.90690 1.74321 1.35856 1.63463 1.23238 0.92316 0.85532 1.07802 1.45183 1.36035 1.27450 1.06673 1.22779 0.88359 0.88227 0.90886 1.20876 1.09829 1.06067 0.94671 1.96757 1.89225 1.85230 1.19428 1.22028 0.88552 0.92596 0.88335 1.20473 1.10627 1.05240 0.95051 1.17419 0.80073 0.80408 0.83213 1.90810 1.30828 1.33786 1.87549 1.46398 1.45633 1.39898 1.03199 1.23482 1.00518 0.98290 0.80035 0.81293 1.26077 0.98266 1.01515 0.88475 1.36077 0.71113 1.01435 0.64456 0.76327 1.93478 1.61565 1.48526 1.57817 1.93414 1.63089 1.46261 1.54833 1.17127 0.82386 0.83721 0.83251 1.90463 1.61044 1.63693 1.29926 0.83511 0.86414 0.77890 0.80743 0.72391 0.77666 0.79561 0.84306 0.83683 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -45.67 17.33 19.06 0.33 -45.34 16 2 C 0.47 26.55 8.12 71.24 0.58 27.13 16 3 O -0.73 -47.10 18.00 19.06 0.34 -46.76 16 4 C 0.03 1.29 5.88 85.63 0.50 1.80 16 5 N -0.45 -15.09 2.07 -653.69 -1.35 -16.44 16 6 C 0.23 6.05 9.97 83.57 0.83 6.88 16 7 C -0.23 -5.33 6.18 22.02 0.14 -5.19 16 8 Br 0.01 0.18 33.69 -20.37 -0.69 -0.50 16 9 C 0.11 2.72 9.44 22.85 0.22 2.93 16 10 C -0.31 -9.16 5.92 -19.79 -0.12 -9.28 16 11 C 0.60 17.63 7.73 86.56 0.67 18.30 16 12 O -0.55 -18.01 15.97 -4.17 -0.07 -18.08 16 13 N -0.69 -16.40 5.48 -446.12 -2.44 -18.85 16 14 C 0.08 1.61 6.20 44.99 0.28 1.89 16 15 H 0.17 4.07 7.36 -2.39 -0.02 4.05 16 16 C -0.11 -0.92 10.35 30.62 0.32 -0.61 16 17 C 0.29 5.50 9.85 30.62 0.30 5.80 16 18 H 0.22 2.88 8.14 -2.39 -0.02 2.86 16 19 O -0.78 -33.04 17.78 -127.47 -2.27 -35.30 16 20 O -0.74 -27.52 17.46 -127.47 -2.23 -29.75 16 21 C 0.53 18.46 7.43 85.16 0.63 19.09 16 22 O -0.57 -21.14 13.26 -4.96 -0.07 -21.20 16 23 H 0.15 4.14 8.00 -2.39 -0.02 4.12 16 24 H 0.12 4.32 7.38 -2.39 -0.02 4.31 16 25 H 0.20 3.93 8.02 -2.91 -0.02 3.91 16 26 H 0.18 3.71 7.71 -2.91 -0.02 3.68 16 27 H 0.43 10.27 5.44 -92.75 -0.50 9.77 16 28 H 0.21 0.00 8.14 -2.39 -0.02 -0.02 16 29 H 0.19 1.35 8.14 -2.39 -0.02 1.33 16 30 H 0.32 12.29 8.90 -74.06 -0.66 11.63 16 31 H 0.33 11.26 8.90 -74.06 -0.66 10.60 16 Total: -1.00 -101.16 314.22 -6.06 -107.22 By element: Atomic # 1 Polarization: 58.24 SS G_CDS: -1.98 Total: 56.26 kcal Atomic # 6 Polarization: 64.40 SS G_CDS: 4.35 Total: 68.75 kcal Atomic # 7 Polarization: -31.49 SS G_CDS: -3.79 Total: -35.29 kcal Atomic # 8 Polarization: -192.49 SS G_CDS: -3.95 Total: -196.44 kcal Atomic # 35 Polarization: 0.18 SS G_CDS: -0.69 Total: -0.50 kcal Total: -101.16 -6.06 -107.22 kcal The number of atoms in the molecule is 31 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. REAL300009850881.mol2 32 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 40.653 kcal (2) G-P(sol) polarization free energy of solvation -101.160 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -60.507 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.064 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.224 kcal (6) G-S(sol) free energy of system = (1) + (5) -66.571 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.61 seconds