Wall clock time and date at job start Mon Jan 13 2020 22:55:24 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 1.22267 * 1 3 3 O 1.22255 * 119.99710 * 2 1 4 4 C 1.47782 * 120.00063 * 180.02562 * 2 1 3 5 5 C 1.39668 * 120.00822 * 359.97438 * 4 2 1 6 6 C 1.37822 * 120.01148 * 180.02562 * 5 4 2 7 7 C 1.39536 * 120.02714 * 359.97438 * 6 5 4 8 8 C 1.48047 * 119.99186 * 179.97438 * 7 6 5 9 9 O 1.21528 * 119.99925 * 180.02562 * 8 7 6 10 10 N 1.34776 * 119.99673 * 0.02562 * 8 7 6 11 11 C 1.46499 * 119.99727 * 179.97438 * 10 8 7 12 12 H 1.09008 * 115.55008 * 9.27528 * 11 10 8 13 13 C 1.53000 * 117.49960 * 223.60775 * 11 10 8 14 14 C 1.53002 * 60.02940 * 252.47437 * 13 11 10 15 15 H 1.09000 * 117.49996 * 107.50493 * 14 13 11 16 Xx 1.57006 * 117.49486 * 252.52091 * 14 13 11 17 16 O 1.42001 * 119.99794 * 308.60775 * 16 14 13 18 17 O 1.41998 * 119.99962 * 128.61139 * 16 14 13 19 18 C 1.39654 * 120.01635 * 0.25405 * 7 6 5 20 19 Br 1.89098 * 120.00841 * 179.74665 * 19 7 6 21 20 C 1.37952 * 119.98312 * 359.48958 * 19 7 6 22 21 H 1.07994 * 119.99171 * 0.04724 * 5 4 2 23 22 H 1.07999 * 119.98292 * 180.02562 * 6 5 4 24 23 H 0.96994 * 120.00713 * 359.97438 * 10 8 7 25 24 H 1.09002 * 117.49833 * 359.97438 * 13 11 10 26 25 H 1.09002 * 117.49953 * 144.97583 * 13 11 10 27 26 H 0.96700 * 113.99631 * 180.02562 * 17 16 14 28 27 H 0.96702 * 114.00024 * 179.97438 * 18 16 14 29 28 H 1.07999 * 120.01091 * 180.23030 * 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 1.2227 0.0000 0.0000 3 8 1.8339 1.0588 0.0000 4 6 1.9616 -1.2798 -0.0006 5 6 1.2634 -2.4895 -0.0006 6 6 1.9525 -3.6831 -0.0006 7 6 3.3479 -3.6838 -0.0011 8 6 4.0872 -4.9664 -0.0005 9 8 5.3025 -4.9672 -0.0005 10 7 3.4125 -6.1331 0.0000 11 6 4.1442 -7.4024 0.0000 12 1 5.2199 -7.3249 0.1581 13 6 3.6453 -8.5054 -0.9356 14 6 3.4321 -8.6296 0.5744 15 1 2.4190 -8.4928 0.9526 16 8 4.3738 -11.0225 0.8874 17 8 5.0320 -9.2882 2.5024 18 6 4.0471 -2.4750 0.0037 19 35 5.9381 -2.4762 0.0102 20 6 3.3580 -1.2799 -0.0016 21 1 0.1835 -2.4895 -0.0009 22 1 1.4122 -4.6182 -0.0010 23 1 2.4426 -6.1326 0.0004 24 1 2.7724 -8.2869 -1.5508 25 1 4.3928 -9.1534 -1.3933 26 1 4.9365 -11.5949 1.4266 27 1 5.5407 -10.0032 2.9089 28 1 3.8983 -0.3448 -0.0017 There are 48 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 48 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 REAL300009850883.mol2 29 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 22:55:24 Heat of formation + Delta-G solvation = 11.421778 kcal Electronic energy + Delta-G solvation = -19302.064481 eV Core-core repulsion = 15601.322336 eV Total energy + Delta-G solvation = -3700.742145 eV No. of doubly occupied orbitals = 48 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.997 amu Computer time = 0.54 seconds Orbital eigenvalues (eV) -40.69106 -38.91352 -37.85125 -36.64132 -33.74351 -32.72133 -31.88704 -31.83117 -31.25858 -30.73203 -28.94473 -24.93153 -23.14046 -22.59470 -21.79967 -21.33251 -18.77426 -18.23179 -17.38341 -15.65526 -15.45393 -15.18949 -15.02011 -14.73027 -14.31598 -14.06329 -13.87365 -13.58446 -13.53217 -13.27438 -12.89940 -12.74348 -12.33695 -12.22399 -12.05525 -11.00781 -10.86590 -10.57252 -10.01645 -9.91968 -9.89085 -9.02130 -8.78690 -8.68207 -8.47621 -8.01573 -7.86720 -7.68703 -5.20036 -1.85132 0.70232 1.42344 1.83408 2.13013 2.29801 2.69825 2.94969 3.21102 3.72285 3.78662 4.23255 4.39662 4.71357 4.79193 4.94180 5.25655 5.42183 5.50855 5.70218 5.71752 5.80575 5.99268 6.24672 6.49206 6.72551 6.91372 7.03962 7.58414 7.67867 7.76334 10.10080 10.49433 Molecular weight = 315.00amu Principal moments of inertia in cm(-1) A = 0.017298 B = 0.004558 C = 0.003778 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1618.254472 B = 6141.688778 C = 7410.131009 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.676 6.676 2 C 0.518 3.482 3 O -0.673 6.673 4 C -0.091 4.091 5 C -0.081 4.081 6 C -0.095 4.095 7 C -0.136 4.136 8 C 0.565 3.435 9 O -0.484 6.484 10 N -0.704 5.704 11 C 0.104 3.896 12 H 0.185 0.815 13 C -0.166 4.166 14 C 0.292 3.708 15 H 0.189 0.811 16 O -0.719 6.719 17 O -0.689 6.689 18 C -0.049 4.049 19 Br -0.025 7.025 20 C -0.064 4.064 21 H 0.143 0.857 22 H 0.125 0.875 23 H 0.407 0.593 24 H 0.154 0.846 25 H 0.167 0.833 26 H 0.325 0.675 27 H 0.328 0.672 28 H 0.147 0.853 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.182 -15.608 -3.425 16.799 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 -0.591 6.591 2 C 0.352 3.648 3 O -0.588 6.588 4 C -0.095 4.095 5 C -0.099 4.099 6 C -0.115 4.115 7 C -0.141 4.141 8 C 0.354 3.646 9 O -0.356 6.356 10 N -0.358 5.358 11 C -0.004 4.004 12 H 0.202 0.798 13 C -0.203 4.203 14 C 0.264 3.736 15 H 0.205 0.795 16 O -0.548 6.548 17 O -0.518 6.518 18 C -0.129 4.129 19 Br 0.062 6.938 20 C -0.084 4.084 21 H 0.161 0.839 22 H 0.143 0.857 23 H 0.245 0.755 24 H 0.171 0.829 25 H 0.184 0.816 26 H 0.159 0.841 27 H 0.162 0.838 28 H 0.165 0.835 Dipole moment (debyes) X Y Z Total from point charges 5.773 -14.130 -4.167 15.823 hybrid contribution 0.038 -1.645 0.952 1.901 sum 5.811 -15.775 -3.215 17.116 Atomic orbital electron populations 1.90754 1.16875 1.89910 1.61591 1.16694 0.86046 0.84440 0.77587 1.90764 1.73828 1.33032 1.61159 1.23350 0.93951 1.00636 0.91538 1.21577 1.01501 0.90828 0.96010 1.21096 0.91639 0.98594 1.00142 1.19239 0.93626 0.91114 1.10105 1.18525 0.87474 0.83203 0.75351 1.90997 1.12635 1.86150 1.45832 1.45810 1.10393 1.03563 1.76059 1.23305 1.02542 0.80001 0.94524 0.79757 1.25626 1.08322 0.94316 0.92062 1.35038 0.83714 0.71724 0.83139 0.79462 1.93467 1.71077 1.37754 1.52531 1.93500 1.71634 1.31040 1.55633 1.21895 0.91438 0.94631 1.04968 1.96699 1.01170 1.98868 1.97097 1.21547 0.94452 0.96479 0.95949 0.83921 0.85688 0.75503 0.82916 0.81607 0.84103 0.83790 0.83493 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.68 -22.02 17.23 -20.52 -0.35 -22.37 15 2 C 0.52 15.68 8.01 34.63 0.28 15.96 15 3 O -0.67 -22.31 17.23 -20.50 -0.35 -22.67 15 4 C -0.09 -2.11 5.88 -104.94 -0.62 -2.72 15 5 C -0.08 -1.47 9.58 -39.20 -0.38 -1.85 15 6 C -0.10 -1.28 9.52 -39.25 -0.37 -1.65 15 7 C -0.14 -2.01 5.88 -104.86 -0.62 -2.63 15 8 C 0.57 7.07 7.77 -12.24 -0.10 6.98 15 9 O -0.48 -7.35 13.01 5.34 0.07 -7.28 15 10 N -0.70 -5.08 5.52 -54.65 -0.30 -5.38 15 11 C 0.10 0.66 6.43 -67.89 -0.44 0.23 15 12 H 0.19 1.63 7.40 -51.92 -0.38 1.25 15 13 C -0.17 -0.50 10.45 -26.73 -0.28 -0.78 15 14 C 0.29 1.76 9.71 -26.69 -0.26 1.50 15 15 H 0.19 0.28 8.14 -51.93 -0.42 -0.15 15 16 O -0.72 -11.49 17.78 -57.73 -1.03 -12.52 15 17 O -0.69 -11.75 17.78 -57.73 -1.03 -12.77 15 18 C -0.05 -0.86 6.25 -39.16 -0.24 -1.11 15 19 Br -0.02 -0.41 30.36 -68.01 -2.06 -2.47 15 20 C -0.06 -1.33 9.32 -39.16 -0.37 -1.70 15 21 H 0.14 2.57 7.63 -52.49 -0.40 2.17 15 22 H 0.13 0.98 6.39 -52.49 -0.34 0.64 15 23 H 0.41 1.57 6.85 -40.82 -0.28 1.29 15 24 H 0.15 -0.07 8.14 -51.93 -0.42 -0.49 15 25 H 0.17 0.58 8.14 -51.93 -0.42 0.15 15 26 H 0.33 4.60 8.90 45.56 0.41 5.00 15 27 H 0.33 4.82 8.90 45.56 0.41 5.22 15 28 H 0.15 3.17 7.63 -52.49 -0.40 2.77 15 LS Contribution 285.86 15.07 4.31 4.31 Total: -1.00 -44.68 285.86 -6.39 -51.07 By element: Atomic # 1 Polarization: 20.12 SS G_CDS: -2.26 Total: 17.86 kcal Atomic # 6 Polarization: 15.61 SS G_CDS: -3.39 Total: 12.22 kcal Atomic # 7 Polarization: -5.08 SS G_CDS: -0.30 Total: -5.38 kcal Atomic # 8 Polarization: -74.92 SS G_CDS: -2.69 Total: -77.61 kcal Atomic # 35 Polarization: -0.41 SS G_CDS: -2.06 Total: -2.47 kcal Total LS contribution 4.31 Total: 4.31 kcal Total: -44.68 -6.39 -51.07 kcal The number of atoms in the molecule is 28 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 **** 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. REAL300009850883.mol2 29 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 62.493 kcal (2) G-P(sol) polarization free energy of solvation -44.680 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 17.813 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.392 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.071 kcal (6) G-S(sol) free energy of system = (1) + (5) 11.422 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.54 seconds