Wall clock time and date at job start Mon Jan 13 2020 21:42:16 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 1.22262 * 1 3 3 O 1.22265 * 120.00366 * 2 1 4 4 C 1.47735 * 119.99670 * 179.97438 * 2 1 3 5 5 C 1.39868 * 120.59993 * 5.17812 * 4 2 1 6 6 C 1.38631 * 118.32298 * 179.97438 * 5 4 2 7 7 Br 1.89101 * 120.27465 * 180.02562 * 6 5 4 8 8 C 1.38637 * 119.44478 * 359.97438 * 6 5 4 9 9 N 1.31686 * 121.18990 * 0.02562 * 8 6 5 10 10 C 1.32392 * 121.82367 * 0.02562 * 9 8 6 11 11 C 1.48329 * 119.79064 * 180.02562 * 10 9 8 12 12 O 1.21488 * 119.99942 * 103.30870 * 11 10 9 13 13 N 1.34771 * 119.99973 * 283.30723 * 11 10 9 14 14 C 1.46926 * 120.63199 * 4.72816 * 13 11 10 15 15 C 1.52764 * 109.01154 * 233.58501 * 14 13 11 16 16 C 1.53039 * 109.38375 * 305.58668 * 15 14 13 17 Xx 1.56991 * 109.44786 * 181.25403 * 16 15 14 18 17 O 1.41999 * 120.00407 * 29.94119 * 17 16 15 19 18 O 1.42004 * 119.99935 * 209.93611 * 17 16 15 20 19 C 1.53042 * 109.53558 * 61.23660 * 16 15 14 21 20 C 1.46926 * 120.63446 * 185.01242 * 13 11 10 22 21 H 1.08002 * 120.83482 * 0.25302 * 5 4 2 23 22 H 1.08000 * 119.40843 * 180.02562 * 8 6 5 24 23 H 1.09005 * 109.58507 * 353.42166 * 14 13 11 25 24 H 1.09003 * 109.58787 * 113.84379 * 14 13 11 26 25 H 1.08998 * 109.56093 * 185.55537 * 15 14 13 27 26 H 1.08996 * 109.35579 * 65.50141 * 15 14 13 28 27 H 1.09001 * 109.45940 * 301.22463 * 16 15 14 29 28 H 0.96700 * 114.00391 * 180.02562 * 18 17 16 30 29 H 0.96698 * 113.99860 * 179.97438 * 19 17 16 31 30 H 1.09002 * 109.49450 * 178.68332 * 20 16 15 32 31 H 1.09002 * 109.49692 * 58.59124 * 20 16 15 33 32 H 1.08997 * 109.58609 * 246.15862 * 21 13 11 34 33 H 1.09007 * 109.58467 * 6.43638 * 21 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 -1.2795 0.0006 5 6 1.2788 -2.4956 -0.1075 6 6 2.0189 -3.6678 -0.1026 7 35 1.1528 -5.3427 -0.2465 8 6 3.3993 -3.6018 0.0076 9 7 4.0209 -2.4452 0.1083 10 6 3.3625 -1.2966 0.1097 11 6 4.1084 -0.0197 0.2249 12 8 4.2838 0.6721 -0.7583 13 7 4.5916 0.3729 1.4201 14 6 4.4783 -0.4997 2.5967 15 6 3.8096 0.2768 3.7296 16 6 4.5815 1.5742 3.9809 17 8 3.2462 1.6492 6.1994 18 8 3.9795 3.7761 5.2056 19 6 4.5541 2.4387 2.7184 20 6 5.2362 1.6844 1.5728 21 1 0.2028 -2.5205 -0.1972 22 1 3.9753 -4.5154 0.0110 23 1 3.8745 -1.3724 2.3476 24 1 5.4717 -0.8182 2.9125 25 1 3.8097 -0.3280 4.6364 26 1 2.7831 0.5127 3.4492 27 1 5.6144 1.3383 4.2371 28 1 2.8673 2.2168 6.8846 29 1 3.5404 4.1688 5.9724 30 1 5.0840 3.3727 2.9055 31 1 3.5205 2.6544 2.4475 32 1 6.2927 1.5476 1.8033 33 1 5.1345 2.2515 0.6475 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850670.mol2 34 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 21:42:16 Heat of formation + Delta-G solvation = -38.370395 kcal Electronic energy + Delta-G solvation = -24761.311493 eV Core-core repulsion = 20681.909048 eV Total energy + Delta-G solvation = -4079.402445 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 344.024 amu Computer time = 1.95 seconds Orbital eigenvalues (eV) -40.81980 -39.43788 -37.41533 -37.10295 -33.45785 -32.83187 -32.52281 -31.90533 -31.48199 -31.26362 -30.70088 -29.57139 -25.73240 -24.22170 -24.02251 -23.30815 -21.24604 -19.72816 -18.93652 -17.82365 -16.67365 -16.36974 -15.67545 -15.18492 -14.97039 -14.69613 -14.55428 -14.18454 -14.02374 -13.77245 -13.40053 -13.29568 -13.24922 -13.06591 -13.05472 -12.77158 -12.71358 -12.38971 -11.78072 -11.44107 -11.37958 -11.22264 -10.52752 -10.12944 -9.51984 -9.43931 -9.43187 -9.34828 -9.05242 -8.74000 -8.29332 -8.07173 -7.92448 -7.77572 -4.73888 -1.13059 0.73552 1.23991 1.48807 2.58947 2.87081 3.56150 3.71474 3.79445 3.98218 4.04472 4.22709 4.48374 4.71161 4.75104 4.89851 4.97067 5.08281 5.13221 5.27298 5.31411 5.33747 5.54713 5.57816 5.75935 5.85453 5.90661 6.05389 6.15341 6.28419 6.61696 7.12748 7.71658 8.08803 8.26175 8.27542 10.00173 10.37473 Molecular weight = 344.02amu Principal moments of inertia in cm(-1) A = 0.015926 B = 0.003845 C = 0.003696 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1757.755067 B = 7279.930185 C = 7573.063743 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.668 6.668 2 C 0.520 3.480 3 O -0.650 6.650 4 C -0.137 4.137 5 C -0.014 4.014 6 C -0.143 4.143 7 Br -0.041 7.041 8 C 0.121 3.879 9 N -0.463 5.463 10 C 0.117 3.883 11 C 0.623 3.377 12 O -0.486 6.486 13 N -0.620 5.620 14 C 0.138 3.862 15 C -0.187 4.187 16 C 0.393 3.607 17 O -0.738 6.738 18 O -0.734 6.734 19 C -0.185 4.185 20 C 0.143 3.857 21 H 0.157 0.843 22 H 0.167 0.833 23 H 0.111 0.889 24 H 0.092 0.908 25 H 0.124 0.876 26 H 0.115 0.885 27 H 0.145 0.855 28 H 0.319 0.681 29 H 0.320 0.680 30 H 0.124 0.876 31 H 0.120 0.880 32 H 0.087 0.913 33 H 0.132 0.868 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.740 -12.556 1.822 15.994 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 -0.582 6.582 2 C 0.352 3.648 3 O -0.564 6.564 4 C -0.143 4.143 5 C -0.042 4.042 6 C -0.225 4.225 7 Br 0.044 6.956 8 C -0.040 4.040 9 N -0.174 5.174 10 C -0.023 4.023 11 C 0.410 3.590 12 O -0.356 6.356 13 N -0.354 5.354 14 C 0.013 3.987 15 C -0.225 4.225 16 C 0.369 3.631 17 O -0.568 6.568 18 O -0.564 6.564 19 C -0.222 4.222 20 C 0.020 3.980 21 H 0.174 0.826 22 H 0.184 0.816 23 H 0.129 0.871 24 H 0.110 0.890 25 H 0.142 0.858 26 H 0.134 0.866 27 H 0.162 0.838 28 H 0.153 0.847 29 H 0.153 0.847 30 H 0.142 0.858 31 H 0.138 0.862 32 H 0.105 0.895 33 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges 10.870 -13.160 0.028 17.069 hybrid contribution -1.660 0.791 1.521 2.386 sum 9.210 -12.369 1.549 15.499 Atomic orbital electron populations 1.90792 1.16535 1.89556 1.61346 1.16560 0.86209 0.83954 0.78045 1.90813 1.72896 1.31842 1.60893 1.24238 0.93563 1.01515 0.95009 1.21972 1.01843 0.89264 0.91085 1.23120 0.96550 0.92819 1.09997 1.96685 1.79340 1.22405 1.97177 1.22716 0.89744 0.96066 0.95458 1.67676 1.39424 0.97266 1.13072 1.21224 0.91520 0.91971 0.97555 1.17271 0.75611 0.83707 0.82458 1.90751 1.54956 1.53352 1.36519 1.48121 1.60187 1.17831 1.09306 1.21787 1.01964 0.92954 0.81961 1.23214 1.04634 0.93827 1.00836 1.31671 0.88103 0.81088 0.62286 1.93489 1.81363 1.33758 1.48235 1.93495 1.79791 1.39421 1.43725 1.23313 1.08247 1.01591 0.89060 1.21785 0.95028 0.83395 0.97763 0.82561 0.81583 0.87052 0.88953 0.85814 0.86623 0.83755 0.84749 0.84724 0.85838 0.86205 0.89542 0.85032 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 46. 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 -21.66 17.33 -20.51 -0.36 -22.01 16 2 C 0.52 15.33 7.98 34.61 0.28 15.61 16 3 O -0.65 -20.29 14.64 -27.03 -0.40 -20.68 16 4 C -0.14 -3.17 5.91 -104.53 -0.62 -3.78 16 5 C -0.01 -0.28 9.47 -38.83 -0.37 -0.65 16 6 C -0.14 -2.22 6.25 -39.29 -0.25 -2.46 16 7 Br -0.04 -0.51 33.73 -68.01 -2.29 -2.80 16 8 C 0.12 1.73 10.93 -17.47 -0.19 1.54 16 9 N -0.46 -7.67 9.90 -9.46 -0.09 -7.77 16 10 C 0.12 2.34 4.69 -82.60 -0.39 1.95 16 11 C 0.62 12.46 5.22 -12.11 -0.06 12.40 16 12 O -0.49 -11.41 15.55 -14.84 -0.23 -11.65 16 13 N -0.62 -9.04 2.98 -173.96 -0.52 -9.56 16 14 C 0.14 1.52 6.32 -3.93 -0.02 1.49 16 15 C -0.19 -2.26 5.27 -26.83 -0.14 -2.40 16 16 C 0.39 4.68 5.89 -26.69 -0.16 4.52 16 17 O -0.74 -15.48 16.88 -57.73 -0.97 -16.45 16 18 O -0.73 -15.39 16.88 -57.73 -0.97 -16.36 16 19 C -0.18 -2.26 5.29 -26.61 -0.14 -2.40 16 20 C 0.14 1.63 6.42 -3.71 -0.02 1.60 16 21 H 0.16 3.09 7.74 -52.49 -0.41 2.69 16 22 H 0.17 1.75 8.06 -52.49 -0.42 1.32 16 23 H 0.11 1.40 6.04 -51.93 -0.31 1.08 16 24 H 0.09 0.61 8.14 -51.93 -0.42 0.19 16 25 H 0.12 1.35 7.88 -51.93 -0.41 0.94 16 26 H 0.12 1.84 8.14 -51.93 -0.42 1.41 16 27 H 0.15 0.96 8.14 -51.93 -0.42 0.53 16 28 H 0.32 6.13 8.90 45.56 0.41 6.53 16 29 H 0.32 6.12 8.90 45.56 0.41 6.52 16 30 H 0.12 1.37 7.88 -51.93 -0.41 0.96 16 31 H 0.12 1.96 8.14 -51.93 -0.42 1.53 16 32 H 0.09 0.58 8.14 -51.93 -0.42 0.16 16 33 H 0.13 1.76 7.03 -51.93 -0.37 1.40 16 LS Contribution 310.69 15.07 4.68 4.68 Total: -1.00 -43.02 310.69 -6.87 -49.89 By element: Atomic # 1 Polarization: 28.91 SS G_CDS: -3.63 Total: 25.28 kcal Atomic # 6 Polarization: 29.51 SS G_CDS: -2.09 Total: 27.42 kcal Atomic # 7 Polarization: -16.71 SS G_CDS: -0.61 Total: -17.32 kcal Atomic # 8 Polarization: -84.22 SS G_CDS: -2.93 Total: -87.15 kcal Atomic # 35 Polarization: -0.51 SS G_CDS: -2.29 Total: -2.80 kcal Total LS contribution 4.68 Total: 4.68 kcal Total: -43.02 -6.87 -49.89 kcal The number of atoms in the molecule is 33 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. REAL300009850670.mol2 34 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 11.518 kcal (2) G-P(sol) polarization free energy of solvation -43.021 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -31.502 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.868 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.889 kcal (6) G-S(sol) free energy of system = (1) + (5) -38.370 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.95 seconds