Wall clock time and date at job start Mon Jan 13 2020 20:58:34 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 1.22259 * 120.00052 * 2 1 4 4 C 1.47786 * 120.00003 * 179.97438 * 2 1 3 5 5 C 1.39666 * 120.00864 * 0.02562 * 4 2 1 6 6 C 1.37820 * 120.01691 * 180.29359 * 5 4 2 7 7 C 1.39540 * 120.02274 * 359.45394 * 6 5 4 8 8 C 1.48037 * 119.99044 * 180.27630 * 7 6 5 9 9 O 1.21532 * 120.00373 * 131.27108 * 8 7 6 10 10 N 1.34784 * 120.00114 * 311.26716 * 8 7 6 11 11 C 1.47019 * 125.64655 * 4.55082 * 10 8 7 12 12 C 1.54309 * 107.27460 * 180.96963 * 11 10 8 13 13 C 1.55155 * 102.86708 * 22.52758 * 12 11 10 14 Xx 1.57000 * 111.04047 * 206.22029 * 13 12 11 15 14 O 1.41996 * 120.00051 * 173.66713 * 14 13 12 16 15 O 1.42003 * 119.99852 * 353.66348 * 14 13 12 17 16 C 1.47425 * 125.64699 * 184.86367 * 10 8 7 18 17 C 1.39654 * 120.01547 * 0.54574 * 7 6 5 19 18 Br 1.89098 * 120.00884 * 179.75198 * 18 7 6 20 19 C 1.37951 * 119.98440 * 359.72693 * 18 7 6 21 20 H 1.08001 * 119.99413 * 0.02562 * 5 4 2 22 21 H 1.07997 * 119.98885 * 179.72462 * 6 5 4 23 22 H 1.09002 * 109.88254 * 300.51402 * 11 10 8 24 23 H 1.09001 * 109.88068 * 61.67803 * 11 10 8 25 24 H 1.09007 * 110.92473 * 264.11323 * 12 11 10 26 25 H 1.09002 * 110.59079 * 140.78894 * 12 11 10 27 26 H 1.08992 * 111.00676 * 82.37536 * 13 12 11 28 27 H 0.96702 * 113.99691 * 179.97438 * 15 14 13 29 28 H 0.96700 * 114.00225 * 180.02562 * 16 14 13 30 29 H 1.09006 * 110.36015 * 274.67129 * 17 10 8 31 30 H 1.08996 * 110.36836 * 36.99578 * 17 10 8 32 31 H 1.08000 * 120.01319 * 180.02562 * 20 18 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 1.8339 1.0588 0.0000 4 6 1.9615 -1.2799 0.0006 5 6 1.2634 -2.4895 0.0006 6 6 1.9523 -3.6832 0.0072 7 6 3.3477 -3.6840 0.0024 8 6 4.0869 -4.9665 0.0034 9 8 4.9892 -5.1486 -0.7902 10 7 3.7595 -5.9325 0.8845 11 6 2.6356 -5.8836 1.8310 12 6 2.6673 -7.1923 2.6481 13 6 4.1440 -7.6487 2.5121 14 8 5.5181 -9.8437 2.4468 15 8 3.1346 -9.9756 3.0390 16 6 4.4728 -7.2102 1.0632 17 6 4.0470 -2.4751 0.0024 18 35 5.9380 -2.4764 0.0030 19 6 3.3579 -1.2800 0.0015 20 1 0.1834 -2.4896 -0.0003 21 1 1.4120 -4.6182 0.0117 22 1 2.7475 -5.0268 2.4955 23 1 1.6945 -5.8121 1.2857 24 1 1.9933 -7.9346 2.2205 25 1 2.4179 -6.9990 3.6914 26 1 4.7803 -7.1322 3.2305 27 1 5.4972 -10.8028 2.5688 28 1 3.3096 -10.9238 3.1124 29 1 4.1088 -7.9507 0.3508 30 1 5.5466 -7.0649 0.9453 31 1 3.8982 -0.3449 0.0010 There are 51 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 51 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 REAL300009356171.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 20:58:34 Heat of formation + Delta-G solvation = -70.817441 kcal Electronic energy + Delta-G solvation = -21680.780818 eV Core-core repulsion = 17820.934893 eV Total energy + Delta-G solvation = -3859.845924 eV No. of doubly occupied orbitals = 51 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.013 amu Computer time = 1.22 seconds Orbital eigenvalues (eV) -41.90640 -40.46776 -39.12864 -38.47930 -35.12505 -33.57938 -33.43939 -32.83172 -32.28623 -32.05529 -30.45014 -30.23601 -26.38911 -24.38508 -23.57432 -22.26984 -21.26796 -20.66923 -18.93005 -17.86471 -17.59466 -17.11985 -16.76276 -15.91357 -15.77222 -15.61720 -15.48030 -15.25665 -15.06019 -14.90680 -14.67532 -14.61516 -14.37985 -14.00261 -13.71406 -13.42681 -13.07762 -12.52559 -12.23340 -11.96096 -11.69971 -11.10911 -11.01012 -10.91731 -10.51956 -10.39519 -10.25058 -10.10758 -9.95275 -9.94765 -9.88982 -6.34822 -2.39786 -0.56413 0.00515 0.38857 1.21490 1.34327 2.18987 2.33355 2.55671 3.06606 3.14918 3.26068 3.43821 3.56593 3.74721 3.89043 4.06275 4.13693 4.18380 4.28495 4.38986 4.39164 4.61449 4.62410 4.69613 4.79947 4.87501 4.97586 5.41227 5.52883 5.77969 6.59954 6.62823 6.78084 7.78175 8.12661 Molecular weight = 329.01amu Principal moments of inertia in cm(-1) A = 0.015456 B = 0.004724 C = 0.003785 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1811.206523 B = 5925.435426 C = 7396.560195 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.714 6.714 2 C 0.502 3.498 3 O -0.721 6.721 4 C -0.137 4.137 5 C -0.065 4.065 6 C -0.070 4.070 7 C -0.101 4.101 8 C 0.594 3.406 9 O -0.522 6.522 10 N -0.610 5.610 11 C 0.091 3.909 12 C -0.159 4.159 13 C 0.402 3.598 14 O -0.771 6.771 15 O -0.748 6.748 16 C 0.064 3.936 17 C -0.063 4.063 18 Br -0.027 7.027 19 C -0.062 4.062 20 H 0.145 0.855 21 H 0.188 0.812 22 H 0.121 0.879 23 H 0.124 0.876 24 H 0.137 0.863 25 H 0.162 0.838 26 H 0.224 0.776 27 H 0.328 0.672 28 H 0.329 0.671 29 H 0.113 0.887 30 H 0.123 0.877 31 H 0.125 0.875 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.551 -15.956 6.109 18.298 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 -0.632 6.632 2 C 0.340 3.660 3 O -0.639 6.639 4 C -0.141 4.141 5 C -0.083 4.083 6 C -0.088 4.088 7 C -0.106 4.106 8 C 0.382 3.618 9 O -0.397 6.397 10 N -0.347 5.347 11 C -0.029 4.029 12 C -0.195 4.195 13 C 0.378 3.622 14 O -0.603 6.603 15 O -0.579 6.579 16 C -0.058 4.058 17 C -0.143 4.143 18 Br 0.059 6.941 19 C -0.082 4.082 20 H 0.162 0.838 21 H 0.205 0.795 22 H 0.139 0.861 23 H 0.142 0.858 24 H 0.154 0.846 25 H 0.179 0.821 26 H 0.241 0.759 27 H 0.162 0.838 28 H 0.163 0.837 29 H 0.131 0.869 30 H 0.141 0.859 31 H 0.143 0.857 Dipole moment (debyes) X Y Z Total from point charges 7.452 -14.073 5.440 16.828 hybrid contribution -0.185 -1.460 -0.133 1.477 sum 7.268 -15.533 5.308 17.952 Atomic orbital electron populations 1.90681 1.18715 1.91151 1.62616 1.17419 0.85908 0.86630 0.76008 1.90696 1.74310 1.36271 1.62665 1.22195 0.94550 0.98577 0.98755 1.21592 1.01572 0.90458 0.94724 1.21582 0.90810 0.99256 0.97197 1.19596 0.94499 0.90847 1.05707 1.17652 0.82318 0.82077 0.79734 1.90885 1.30841 1.79693 1.38260 1.48099 1.31658 1.16111 1.38840 1.22989 0.91728 0.96568 0.91586 1.24114 0.93221 0.94909 1.07238 1.33840 1.02737 0.25441 1.00134 1.93400 1.47561 1.23537 1.95772 1.93389 1.43514 1.24627 1.96383 1.22792 1.01311 0.86485 0.95162 1.21705 0.91470 0.94336 1.06815 1.96707 1.00700 1.99215 1.97525 1.21181 0.93538 0.96973 0.96557 0.83753 0.79500 0.86072 0.85785 0.84584 0.82063 0.75917 0.83847 0.83678 0.86883 0.85909 0.85691 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 -0.71 -47.60 17.23 17.92 0.31 -47.29 16 2 C 0.50 31.12 8.01 70.35 0.56 31.69 16 3 O -0.72 -49.66 17.23 17.92 0.31 -49.35 16 4 C -0.14 -6.28 5.88 -20.07 -0.12 -6.40 16 5 C -0.06 -2.20 9.58 22.52 0.22 -1.98 16 6 C -0.07 -1.57 8.50 22.48 0.19 -1.38 16 7 C -0.10 -2.58 5.40 -20.02 -0.11 -2.69 16 8 C 0.59 12.83 6.83 86.84 0.59 13.42 16 9 O -0.52 -14.99 15.82 -3.82 -0.06 -15.05 16 10 N -0.61 -7.16 3.33 -814.98 -2.71 -9.87 16 11 C 0.09 0.33 5.68 86.72 0.49 0.83 16 12 C -0.16 -0.35 6.17 31.78 0.20 -0.15 16 13 C 0.40 2.99 6.78 31.99 0.22 3.21 16 14 O -0.77 -23.81 17.76 -127.47 -2.26 -26.07 16 15 O -0.75 -20.40 16.58 -127.47 -2.11 -22.52 16 16 C 0.06 0.69 6.86 86.86 0.60 1.29 16 17 C -0.06 -2.02 6.24 22.54 0.14 -1.88 16 18 Br -0.03 -0.79 31.55 -20.37 -0.64 -1.44 16 19 C -0.06 -2.52 9.32 22.54 0.21 -2.31 16 20 H 0.14 4.87 7.63 -2.91 -0.02 4.85 16 21 H 0.19 2.17 6.07 -2.91 -0.02 2.15 16 22 H 0.12 0.17 8.14 -2.39 -0.02 0.16 16 23 H 0.12 0.15 6.05 -2.39 -0.01 0.14 16 24 H 0.14 0.74 7.57 -2.38 -0.02 0.73 16 25 H 0.16 -0.49 8.14 -2.39 -0.02 -0.50 16 26 H 0.22 -0.26 8.14 -2.39 -0.02 -0.28 16 27 H 0.33 9.23 8.90 -74.06 -0.66 8.57 16 28 H 0.33 8.46 8.90 -74.06 -0.66 7.80 16 29 H 0.11 1.45 8.14 -2.38 -0.02 1.43 16 30 H 0.12 1.56 8.08 -2.39 -0.02 1.54 16 31 H 0.13 5.51 7.63 -2.91 -0.02 5.48 16 Total: -1.00 -100.40 298.16 -5.49 -105.90 By element: Atomic # 1 Polarization: 33.57 SS G_CDS: -1.51 Total: 32.06 kcal Atomic # 6 Polarization: 30.44 SS G_CDS: 3.19 Total: 33.63 kcal Atomic # 7 Polarization: -7.16 SS G_CDS: -2.71 Total: -9.87 kcal Atomic # 8 Polarization: -156.46 SS G_CDS: -3.82 Total: -160.28 kcal Atomic # 35 Polarization: -0.79 SS G_CDS: -0.64 Total: -1.44 kcal Total: -100.40 -5.49 -105.90 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. REAL300009356171.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 35.080 kcal (2) G-P(sol) polarization free energy of solvation -100.403 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -65.323 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.495 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -105.897 kcal (6) G-S(sol) free energy of system = (1) + (5) -70.817 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.22 seconds