Wall clock time and date at job start Mon Jan 13 2020 22:14:30 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.22264 * 120.00297 * 2 1 4 4 C 1.47730 * 119.99762 * 179.97438 * 2 1 3 5 5 C 1.39867 * 120.59885 * 5.71021 * 4 2 1 6 6 C 1.38638 * 118.32730 * 180.28071 * 5 4 2 7 7 Br 1.89098 * 120.28173 * 179.75336 * 6 5 4 8 8 C 1.38647 * 119.44134 * 359.72367 * 6 5 4 9 9 N 1.31689 * 121.18278 * 0.02812 * 8 6 5 10 10 C 1.32389 * 121.83179 * 359.97438 * 9 8 6 11 11 C 1.48332 * 119.79404 * 179.97438 * 10 9 8 12 12 O 1.21483 * 119.99997 * 256.49429 * 11 10 9 13 13 N 1.34780 * 119.99606 * 76.76417 * 11 10 9 14 14 C 1.46924 * 120.63520 * 5.00439 * 13 11 10 15 15 C 1.53189 * 108.77627 * 126.36460 * 14 13 11 16 16 C 1.53041 * 109.31142 * 54.63624 * 15 14 13 17 17 C 1.53035 * 109.54169 * 298.63637 * 16 15 14 18 18 C 1.52998 * 109.50300 * 181.31651 * 17 16 15 19 Xx 1.56998 * 109.47397 * 175.00131 * 18 17 16 20 19 O 1.41997 * 119.99835 * 359.97438 * 19 18 17 21 20 O 1.41997 * 119.99811 * 180.02562 * 19 18 17 22 21 C 1.46924 * 120.62860 * 184.72424 * 13 11 10 23 22 H 1.07999 * 120.83904 * 0.03300 * 5 4 2 24 23 H 1.08001 * 119.40818 * 180.02562 * 8 6 5 25 24 H 1.08993 * 109.59044 * 246.15478 * 14 13 11 26 25 H 1.09003 * 109.58313 * 6.44200 * 14 13 11 27 26 H 1.09000 * 109.49976 * 174.58681 * 15 14 13 28 27 H 1.09000 * 109.49874 * 294.68696 * 15 14 13 29 28 H 1.09007 * 109.45832 * 58.65444 * 16 15 14 30 29 H 1.09001 * 109.46101 * 178.61416 * 16 15 14 31 30 H 1.09000 * 109.49387 * 301.41464 * 17 16 15 32 31 H 1.09000 * 109.46855 * 294.99875 * 18 17 16 33 32 H 1.09003 * 109.47188 * 54.99479 * 18 17 16 34 33 H 0.96698 * 113.99654 * 180.02562 * 20 19 18 35 34 H 0.96701 * 113.99723 * 180.02562 * 21 19 18 36 35 H 1.09001 * 109.58301 * 353.41792 * 22 13 11 37 36 H 1.09000 * 109.59037 * 113.84021 * 22 13 11 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 1.8340 1.0588 0.0000 4 6 1.9612 -1.2794 0.0006 5 6 1.2797 -2.4950 -0.1187 6 6 2.0191 -3.6676 -0.1067 7 35 1.1537 -5.3422 -0.2573 8 6 3.3986 -3.6023 0.0159 9 7 4.0197 -2.4459 0.1218 10 6 3.3620 -1.2969 0.1160 11 6 4.1073 -0.0204 0.2388 12 8 4.1121 0.5812 1.2942 13 7 4.7748 0.4749 -0.8223 14 6 4.6848 -0.1787 -2.1350 15 6 4.2597 0.8618 -3.1758 16 6 5.2255 2.0481 -3.1292 17 6 5.1706 2.6988 -1.7452 18 6 6.1120 3.9044 -1.7099 19 8 5.0469 4.1606 0.6375 20 8 6.7360 5.8050 -0.0641 21 6 5.6015 1.6822 -0.6895 22 1 0.2042 -2.5197 -0.2136 23 1 3.9742 -4.5161 0.0247 24 1 5.6570 -0.5903 -2.4058 25 1 3.9471 -0.9802 -2.0943 26 1 4.2821 0.4132 -4.1690 27 1 3.2496 1.2063 -2.9544 28 1 6.2392 1.6989 -3.3263 29 1 4.9398 2.7789 -3.8858 30 1 4.1519 3.0260 -1.5373 31 1 7.1411 3.5653 -1.8282 32 1 5.8589 4.5869 -2.5213 33 1 5.0232 4.6832 1.4507 34 1 6.5740 6.1919 0.8072 35 1 5.4667 2.1099 0.3040 36 1 6.6501 1.4256 -0.8399 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850763.mol2 37 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 22:14:30 Heat of formation + Delta-G solvation = -33.694803 kcal Electronic energy + Delta-G solvation = -26919.024795 eV Core-core repulsion = 22684.287480 eV Total energy + Delta-G solvation = -4234.737315 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 358.039 amu Computer time = 1.23 seconds Orbital eigenvalues (eV) -40.49394 -39.25747 -37.30230 -36.94678 -33.88944 -32.98633 -32.37459 -31.91586 -31.39979 -31.31251 -30.76368 -29.52123 -26.81688 -25.73894 -23.94804 -23.42483 -22.27646 -20.75653 -19.46105 -18.73086 -17.35760 -16.44676 -16.07542 -15.70759 -15.28404 -14.70046 -14.63158 -14.45406 -14.03762 -13.82865 -13.70802 -13.52631 -13.41879 -13.24664 -13.05906 -12.89960 -12.82146 -12.40176 -12.39344 -12.14164 -11.37825 -11.31005 -11.21444 -11.03931 -10.87648 -10.39389 -9.83483 -9.55644 -9.33078 -9.28786 -9.18763 -8.53726 -8.36554 -8.32432 -7.90660 -7.75313 -7.60097 -4.74482 -1.21936 0.93847 1.41949 1.61568 3.06894 3.27233 3.72629 3.80142 4.00440 4.07246 4.33914 4.44733 4.61450 4.74281 4.90397 4.96395 5.09966 5.13855 5.23359 5.28373 5.34013 5.47594 5.55026 5.62031 5.73828 5.75567 5.97471 6.03470 6.19260 6.21749 6.25114 6.45965 6.77030 6.86121 7.74290 7.94505 8.03378 8.25163 8.76535 10.16380 10.55017 Molecular weight = 358.04amu Principal moments of inertia in cm(-1) A = 0.020158 B = 0.003243 C = 0.003116 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1388.678514 B = 8630.768042 C = 8984.746388 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.674 6.674 2 C 0.520 3.480 3 O -0.645 6.645 4 C -0.142 4.142 5 C -0.016 4.016 6 C -0.148 4.148 7 Br -0.046 7.046 8 C 0.120 3.880 9 N -0.463 5.463 10 C 0.129 3.871 11 C 0.618 3.382 12 O -0.500 6.500 13 N -0.603 5.603 14 C 0.115 3.885 15 C -0.133 4.133 16 C -0.093 4.093 17 C -0.167 4.167 18 C 0.379 3.621 19 O -0.644 6.644 20 O -0.775 6.775 21 C 0.121 3.879 22 H 0.154 0.846 23 H 0.164 0.836 24 H 0.068 0.932 25 H 0.078 0.922 26 H 0.086 0.914 27 H 0.085 0.915 28 H 0.078 0.922 29 H 0.081 0.919 30 H 0.135 0.865 31 H 0.136 0.864 32 H 0.136 0.864 33 H 0.332 0.668 34 H 0.320 0.680 35 H 0.129 0.871 36 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.087 -9.840 -11.751 17.818 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 -0.590 6.590 2 C 0.353 3.647 3 O -0.558 6.558 4 C -0.148 4.148 5 C -0.044 4.044 6 C -0.229 4.229 7 Br 0.038 6.962 8 C -0.041 4.041 9 N -0.174 5.174 10 C -0.011 4.011 11 C 0.404 3.596 12 O -0.371 6.371 13 N -0.338 5.338 14 C -0.008 4.008 15 C -0.171 4.171 16 C -0.131 4.131 17 C -0.186 4.186 18 C 0.335 3.665 19 O -0.475 6.475 20 O -0.604 6.604 21 C -0.002 4.002 22 H 0.172 0.828 23 H 0.181 0.819 24 H 0.087 0.913 25 H 0.096 0.904 26 H 0.105 0.895 27 H 0.104 0.896 28 H 0.097 0.903 29 H 0.100 0.900 30 H 0.153 0.847 31 H 0.154 0.846 32 H 0.154 0.846 33 H 0.168 0.832 34 H 0.153 0.847 35 H 0.147 0.853 36 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges 9.609 -10.446 -12.439 18.872 hybrid contribution -0.951 0.671 1.430 1.844 sum 8.658 -9.775 -11.009 17.079 Atomic orbital electron populations 1.90766 1.16616 1.89643 1.61941 1.16556 0.86152 0.84016 0.78006 1.90835 1.72833 1.31750 1.60397 1.24240 0.93770 1.01457 0.95374 1.21927 1.01571 0.89334 0.91530 1.23076 0.96505 0.92512 1.10825 1.96647 1.79461 1.22868 1.97202 1.22704 0.89731 0.96143 0.95501 1.67675 1.39640 0.97332 1.12756 1.21394 0.91666 0.92351 0.95715 1.17212 0.76078 0.82671 0.83637 1.90757 1.59303 1.58377 1.28671 1.47524 1.49354 1.27825 1.09111 1.21566 1.01469 0.95147 0.82634 1.21927 1.00560 0.95073 0.99523 1.21578 1.01724 0.98239 0.91559 1.22797 1.04670 0.93371 0.97731 1.31644 1.01466 0.85589 0.47843 1.93424 1.68874 1.48946 1.36229 1.93419 1.72856 1.60361 1.33786 1.21603 0.92410 0.83789 1.02387 0.82809 0.81866 0.91344 0.90365 0.89538 0.89610 0.90305 0.90019 0.84726 0.84639 0.84584 0.83238 0.84699 0.85276 0.91850 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.67 -22.79 17.33 -20.51 -0.36 -23.14 16 2 C 0.52 16.28 7.98 34.61 0.28 16.55 16 3 O -0.64 -21.43 14.83 -26.53 -0.39 -21.82 16 4 C -0.14 -3.58 5.91 -104.53 -0.62 -4.20 16 5 C -0.02 -0.34 9.47 -38.82 -0.37 -0.71 16 6 C -0.15 -2.52 6.25 -39.28 -0.25 -2.77 16 7 Br -0.05 -0.62 33.73 -68.01 -2.29 -2.92 16 8 C 0.12 1.96 10.93 -17.46 -0.19 1.77 16 9 N -0.46 -8.93 10.27 -9.45 -0.10 -9.03 16 10 C 0.13 2.93 4.51 -82.60 -0.37 2.56 16 11 C 0.62 14.68 5.07 -12.11 -0.06 14.62 16 12 O -0.50 -14.05 15.81 -12.97 -0.21 -14.25 16 13 N -0.60 -10.97 2.98 -173.97 -0.52 -11.49 16 14 C 0.12 1.59 6.33 -3.71 -0.02 1.56 16 15 C -0.13 -1.43 6.08 -26.61 -0.16 -1.59 16 16 C -0.09 -0.67 5.17 -26.69 -0.14 -0.81 16 17 C -0.17 -1.90 2.03 -90.72 -0.18 -2.08 16 18 C 0.38 3.23 9.01 37.16 0.33 3.56 16 19 O -0.64 -13.86 14.58 -57.73 -0.84 -14.70 16 20 O -0.77 -15.71 17.78 -57.73 -1.03 -16.73 16 21 C 0.12 1.85 5.52 -3.93 -0.02 1.83 16 22 H 0.15 3.25 7.74 -52.49 -0.41 2.84 16 23 H 0.16 2.03 8.06 -52.49 -0.42 1.61 16 24 H 0.07 0.72 8.14 -51.93 -0.42 0.30 16 25 H 0.08 1.25 6.37 -51.93 -0.33 0.92 16 26 H 0.09 0.67 8.14 -51.93 -0.42 0.24 16 27 H 0.09 1.25 8.14 -51.93 -0.42 0.83 16 28 H 0.08 0.33 8.14 -51.92 -0.42 -0.09 16 29 H 0.08 0.37 8.14 -51.93 -0.42 -0.06 16 30 H 0.13 2.16 8.03 -51.93 -0.42 1.74 16 31 H 0.14 0.55 8.14 -51.93 -0.42 0.13 16 32 H 0.14 0.58 8.14 -51.93 -0.42 0.15 16 33 H 0.33 6.64 8.90 45.56 0.41 7.04 16 34 H 0.32 6.03 8.90 45.56 0.41 6.43 16 35 H 0.13 2.64 4.78 -51.93 -0.25 2.39 16 36 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 LS Contribution 329.50 15.07 4.97 4.97 Total: -1.00 -47.10 329.50 -6.94 -54.04 By element: Atomic # 1 Polarization: 29.16 SS G_CDS: -4.40 Total: 24.76 kcal Atomic # 6 Polarization: 32.09 SS G_CDS: -1.77 Total: 30.31 kcal Atomic # 7 Polarization: -19.90 SS G_CDS: -0.62 Total: -20.51 kcal Atomic # 8 Polarization: -87.83 SS G_CDS: -2.82 Total: -90.65 kcal Atomic # 35 Polarization: -0.62 SS G_CDS: -2.29 Total: -2.92 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -47.10 -6.94 -54.04 kcal The number of atoms in the molecule is 36 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. REAL300009850763.mol2 37 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 20.341 kcal (2) G-P(sol) polarization free energy of solvation -47.099 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -26.758 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.937 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.036 kcal (6) G-S(sol) free energy of system = (1) + (5) -33.695 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.23 seconds