Wall clock time and date at job start Mon Jan 13 2020 22:05:01 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 1.22261 * 1 3 3 O 1.22268 * 119.99856 * 2 1 4 4 C 1.47731 * 120.00022 * 180.02562 * 2 1 3 5 5 C 1.39860 * 120.60218 * 5.59287 * 4 2 1 6 6 C 1.38637 * 118.33086 * 179.97438 * 5 4 2 7 7 Br 1.89097 * 120.28141 * 179.97438 * 6 5 4 8 8 C 1.38641 * 119.43647 * 0.02562 * 6 5 4 9 9 N 1.31690 * 121.19158 * 359.73737 * 8 6 5 10 10 C 1.32390 * 121.82155 * 0.53617 * 9 8 6 11 11 C 1.48327 * 119.78866 * 179.74966 * 10 9 8 12 12 O 1.21491 * 120.00102 * 256.35417 * 11 10 9 13 13 N 1.34777 * 120.00360 * 76.35751 * 11 10 9 14 14 C 1.47604 * 118.64187 * 354.97770 * 13 11 10 15 15 C 1.53950 * 112.14325 * 222.12922 * 14 13 11 16 16 C 1.50881 * 110.09055 * 40.56396 * 15 14 13 17 17 C 1.52564 * 109.36259 * 268.11149 * 16 15 14 18 Xx 1.56996 * 108.51613 * 206.26865 * 17 16 15 19 18 O 1.42003 * 120.00182 * 150.00154 * 18 17 16 20 19 O 1.41999 * 119.99933 * 330.00132 * 18 17 16 21 20 C 1.47100 * 114.32190 * 85.01287 * 17 16 15 22 21 C 1.44578 * 118.64358 * 174.95522 * 13 11 10 23 22 H 1.08005 * 120.83490 * 359.95709 * 5 4 2 24 23 H 1.08006 * 119.40565 * 180.02562 * 8 6 5 25 24 H 1.09002 * 108.94762 * 101.43968 * 14 13 11 26 25 H 1.09006 * 108.87592 * 342.76845 * 14 13 11 27 26 H 1.08999 * 109.36610 * 280.37231 * 15 14 13 28 27 H 1.08994 * 109.36574 * 160.75374 * 15 14 13 29 28 H 1.08998 * 109.48624 * 148.15241 * 16 15 14 30 29 H 1.08997 * 109.51467 * 28.09513 * 16 15 14 31 30 H 1.09005 * 108.51633 * 323.91980 * 17 16 15 32 31 H 0.96702 * 113.99652 * 0.02562 * 19 18 17 33 32 H 0.96699 * 114.00212 * 179.97438 * 20 18 17 34 33 H 1.09001 * 109.32553 * 57.46454 * 21 17 16 35 34 H 1.08999 * 109.32718 * 176.93450 * 21 17 16 36 35 H 1.09005 * 109.44593 * 209.31084 * 22 13 11 37 36 H 1.08998 * 109.44919 * 329.25798 * 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 1.8339 1.0589 0.0000 4 6 1.9613 -1.2794 -0.0006 5 6 1.2797 -2.4950 -0.1184 6 6 2.0197 -3.6673 -0.1142 7 35 1.1547 -5.3416 -0.2695 8 6 3.3994 -3.6017 0.0061 9 7 4.0206 -2.4453 0.1113 10 6 3.3618 -1.2970 0.1178 11 6 4.1068 -0.0207 0.2441 12 8 4.1163 0.5750 1.3029 13 7 4.7733 0.4783 -0.8157 14 6 4.8359 -0.3233 -2.0536 15 6 6.2358 -0.2942 -2.6935 16 6 7.2965 -0.3861 -1.6244 17 6 7.7041 1.0197 -1.1941 18 8 10.0201 2.1009 -0.7725 19 8 9.6593 -0.2148 -0.0264 20 6 6.8415 1.6106 -0.1594 21 6 5.3970 1.7769 -0.6934 22 1 0.2038 -2.5198 -0.2102 23 1 3.9755 -4.5153 0.0090 24 1 4.1122 0.0705 -2.7672 25 1 4.5754 -1.3554 -1.8188 26 1 6.3607 0.6360 -3.2477 27 1 6.3381 -1.1367 -3.3775 28 1 8.1659 -0.9120 -2.0189 29 1 6.9018 -0.9291 -0.7657 30 1 7.6849 1.6689 -2.0696 31 1 9.6023 2.8567 -1.2076 32 1 10.5750 -0.1521 0.2778 33 1 6.8303 0.9603 0.7154 34 1 7.2356 2.5863 0.1248 35 1 5.4245 2.2598 -1.6703 36 1 4.8224 2.3917 -0.0007 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 REAL300009850734.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 22:05:01 Heat of formation + Delta-G solvation = -41.803714 kcal Electronic energy + Delta-G solvation = -26916.195708 eV Core-core repulsion = 22681.106764 eV Total energy + Delta-G solvation = -4235.088944 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 = 2.46 seconds Orbital eigenvalues (eV) -40.88551 -39.54569 -37.54046 -37.12128 -34.07862 -33.40594 -32.99342 -32.54327 -31.54469 -31.40992 -31.14173 -29.65386 -27.19367 -25.86481 -24.11496 -23.89865 -22.05157 -20.93797 -19.61231 -18.92263 -17.63377 -16.77666 -16.62723 -15.84917 -15.50551 -15.11058 -14.96044 -14.53076 -14.20025 -14.11719 -13.99321 -13.68919 -13.43630 -13.30173 -13.19095 -13.02518 -12.95784 -12.80038 -12.41318 -12.24577 -11.92675 -11.63023 -11.54385 -11.41029 -11.14588 -10.50194 -10.06825 -9.83261 -9.46383 -9.44311 -9.41022 -8.86617 -8.69358 -8.34279 -8.10149 -7.94624 -7.78916 -5.06955 -1.12329 0.78593 1.27030 1.51416 2.79202 2.90812 3.60187 3.62300 3.86749 3.99999 4.11572 4.29769 4.37099 4.58037 4.68299 4.78066 4.88570 4.96867 5.06764 5.13376 5.18684 5.31383 5.42254 5.44518 5.55025 5.56890 5.62302 5.74323 5.76386 5.89392 6.07421 6.24764 6.49217 6.65306 7.23933 7.74441 7.76828 8.07389 8.37586 9.98123 10.36314 Molecular weight = 358.04amu Principal moments of inertia in cm(-1) A = 0.014352 B = 0.003680 C = 0.003149 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1950.420926 B = 7606.323089 C = 8890.572703 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.523 3.477 3 O -0.654 6.654 4 C -0.140 4.140 5 C -0.014 4.014 6 C -0.145 4.145 7 Br -0.042 7.042 8 C 0.122 3.878 9 N -0.463 5.463 10 C 0.122 3.878 11 C 0.618 3.382 12 O -0.498 6.498 13 N -0.609 5.609 14 C 0.099 3.901 15 C -0.119 4.119 16 C -0.158 4.158 17 C 0.343 3.657 18 O -0.746 6.746 19 O -0.648 6.648 20 C -0.207 4.207 21 C 0.158 3.842 22 H 0.156 0.844 23 H 0.166 0.834 24 H 0.078 0.922 25 H 0.093 0.907 26 H 0.080 0.920 27 H 0.110 0.890 28 H 0.122 0.878 29 H 0.109 0.891 30 H 0.128 0.872 31 H 0.293 0.707 32 H 0.335 0.665 33 H 0.114 0.886 34 H 0.120 0.880 35 H 0.092 0.908 36 H 0.131 0.869 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.180 -8.855 -9.025 13.037 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 -0.584 6.584 2 C 0.356 3.644 3 O -0.568 6.568 4 C -0.146 4.146 5 C -0.042 4.042 6 C -0.227 4.227 7 Br 0.042 6.958 8 C -0.039 4.039 9 N -0.175 5.175 10 C -0.017 4.017 11 C 0.405 3.595 12 O -0.369 6.369 13 N -0.343 5.343 14 C -0.024 4.024 15 C -0.157 4.157 16 C -0.195 4.195 17 C 0.317 3.683 18 O -0.569 6.569 19 O -0.479 6.479 20 C -0.245 4.245 21 C 0.033 3.967 22 H 0.173 0.827 23 H 0.183 0.817 24 H 0.096 0.904 25 H 0.111 0.889 26 H 0.098 0.902 27 H 0.128 0.872 28 H 0.140 0.860 29 H 0.127 0.873 30 H 0.146 0.854 31 H 0.122 0.878 32 H 0.170 0.830 33 H 0.132 0.868 34 H 0.139 0.861 35 H 0.110 0.890 36 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges 3.158 -9.373 -8.309 12.917 hybrid contribution 0.315 0.270 0.152 0.442 sum 3.474 -9.102 -8.157 12.706 Atomic orbital electron populations 1.90780 1.16575 1.89611 1.61438 1.16512 0.86157 0.83935 0.77809 1.90768 1.72921 1.32012 1.61125 1.24164 0.93618 1.01434 0.95340 1.21946 1.01680 0.89287 0.91238 1.23097 0.96523 0.92724 1.10316 1.96675 1.79383 1.22620 1.97093 1.22724 0.89799 0.96115 0.95255 1.67685 1.39600 0.97349 1.12844 1.21280 0.91677 0.92217 0.96534 1.17358 0.75880 0.83009 0.83296 1.90756 1.59567 1.58900 1.27658 1.47426 1.54390 1.18650 1.13798 1.22146 0.96270 0.97544 0.86393 1.21707 0.92323 1.05127 0.96501 1.22070 0.99840 0.95167 1.02411 1.30547 0.46003 0.99010 0.92744 1.94106 1.45723 1.34222 1.82894 1.93424 1.31084 1.37832 1.85596 1.22719 0.93920 1.05923 1.01951 1.21311 0.85752 0.85870 1.03759 0.82662 0.81673 0.90366 0.88885 0.90193 0.87175 0.86031 0.87277 0.85411 0.87762 0.83033 0.86814 0.86149 0.89003 0.85126 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 49. 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 -21.41 17.33 -20.51 -0.36 -21.77 16 2 C 0.52 15.26 7.98 34.61 0.28 15.54 16 3 O -0.65 -19.98 14.85 -26.46 -0.39 -20.37 16 4 C -0.14 -3.22 5.91 -104.54 -0.62 -3.84 16 5 C -0.01 -0.28 9.47 -38.83 -0.37 -0.64 16 6 C -0.15 -2.27 6.25 -39.29 -0.25 -2.52 16 7 Br -0.04 -0.53 33.73 -68.01 -2.29 -2.82 16 8 C 0.12 1.80 10.93 -17.46 -0.19 1.61 16 9 N -0.46 -7.95 9.24 -9.45 -0.09 -8.04 16 10 C 0.12 2.49 4.93 -82.60 -0.41 2.09 16 11 C 0.62 12.53 4.96 -12.11 -0.06 12.47 16 12 O -0.50 -11.86 15.92 -12.68 -0.20 -12.06 16 13 N -0.61 -8.88 2.24 -173.44 -0.39 -9.27 16 14 C 0.10 1.08 5.94 -2.94 -0.02 1.06 16 15 C -0.12 -0.77 5.71 -27.30 -0.16 -0.93 16 16 C -0.16 -1.46 4.61 -28.02 -0.13 -1.59 16 17 C 0.34 3.42 4.65 -29.79 -0.14 3.28 16 18 O -0.75 -15.06 17.84 -57.73 -1.03 -16.09 16 19 O -0.65 -12.82 16.84 -57.73 -0.97 -13.79 16 20 C -0.21 -2.21 5.74 -28.56 -0.16 -2.37 16 21 C 0.16 1.79 5.35 -4.06 -0.02 1.77 16 22 H 0.16 3.04 7.74 -52.48 -0.41 2.63 16 23 H 0.17 1.85 8.06 -52.48 -0.42 1.43 16 24 H 0.08 0.83 8.14 -51.93 -0.42 0.40 16 25 H 0.09 1.15 5.61 -51.93 -0.29 0.86 16 26 H 0.08 0.31 7.32 -51.93 -0.38 -0.07 16 27 H 0.11 0.51 8.14 -51.93 -0.42 0.08 16 28 H 0.12 1.15 7.91 -51.93 -0.41 0.74 16 29 H 0.11 1.30 7.48 -51.93 -0.39 0.91 16 30 H 0.13 0.70 7.35 -51.93 -0.38 0.31 16 31 H 0.29 4.52 9.01 45.56 0.41 4.93 16 32 H 0.34 6.31 9.20 45.56 0.42 6.73 16 33 H 0.11 1.59 8.14 -51.93 -0.42 1.17 16 34 H 0.12 1.11 8.14 -51.93 -0.42 0.69 16 35 H 0.09 0.65 8.06 -51.93 -0.42 0.23 16 36 H 0.13 1.82 7.38 -51.93 -0.38 1.44 16 LS Contribution 328.09 15.07 4.94 4.94 Total: -1.00 -43.48 328.09 -7.36 -50.85 By element: Atomic # 1 Polarization: 26.85 SS G_CDS: -4.34 Total: 22.50 kcal Atomic # 6 Polarization: 28.16 SS G_CDS: -2.24 Total: 25.92 kcal Atomic # 7 Polarization: -16.83 SS G_CDS: -0.48 Total: -17.31 kcal Atomic # 8 Polarization: -81.13 SS G_CDS: -2.95 Total: -84.08 kcal Atomic # 35 Polarization: -0.53 SS G_CDS: -2.29 Total: -2.82 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -43.48 -7.36 -50.85 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. REAL300009850734.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 9.042 kcal (2) G-P(sol) polarization free energy of solvation -43.484 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -34.442 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.362 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.846 kcal (6) G-S(sol) free energy of system = (1) + (5) -41.804 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.46 seconds