Wall clock time and date at job start Mon Jan 13 2020 22:40:38 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 1.22271 * 1 3 3 O 1.22264 * 119.99967 * 2 1 4 4 C 1.47733 * 119.99454 * 180.02562 * 2 1 3 5 5 C 1.39863 * 120.60390 * 5.10268 * 4 2 1 6 6 C 1.38628 * 118.32600 * 180.26516 * 5 4 2 7 7 Br 1.89102 * 120.27945 * 179.76808 * 6 5 4 8 8 C 1.38646 * 119.44472 * 359.74950 * 6 5 4 9 9 N 1.31683 * 121.18391 * 359.97438 * 8 6 5 10 10 C 1.32387 * 121.82743 * 359.97438 * 9 8 6 11 11 C 1.48340 * 119.79247 * 179.97438 * 10 9 8 12 12 O 1.21489 * 120.00084 * 103.73034 * 11 10 9 13 13 N 1.34772 * 119.99615 * 283.73290 * 11 10 9 14 14 C 1.46928 * 120.63121 * 174.92031 * 13 11 10 15 15 C 1.53188 * 108.78103 * 126.41156 * 14 13 11 16 16 C 1.53037 * 109.31176 * 54.63611 * 15 14 13 17 17 C 1.53046 * 109.53886 * 298.63762 * 16 15 14 18 Xx 1.56996 * 109.49799 * 181.31242 * 17 16 15 19 18 O 1.42001 * 119.99845 * 149.99517 * 18 17 16 20 19 O 1.42002 * 120.00224 * 330.00384 * 18 17 16 21 20 C 1.46926 * 120.63364 * 354.94253 * 13 11 10 22 21 H 1.07998 * 120.83607 * 0.03551 * 5 4 2 23 22 H 1.08001 * 119.41085 * 179.97438 * 8 6 5 24 23 H 1.09008 * 109.58588 * 6.62182 * 14 13 11 25 24 H 1.09002 * 109.70245 * 246.27349 * 14 13 11 26 25 H 1.09006 * 109.49561 * 294.68684 * 15 14 13 27 26 H 1.08995 * 109.50170 * 174.58979 * 15 14 13 28 27 H 1.08993 * 109.46518 * 178.61904 * 16 15 14 29 28 H 1.09000 * 109.45002 * 58.64475 * 16 15 14 30 29 H 1.08997 * 109.49302 * 301.38111 * 17 16 15 31 30 H 0.96699 * 113.99896 * 180.02562 * 19 18 17 32 31 H 0.96698 * 114.00013 * 359.97438 * 20 18 17 33 32 H 1.09000 * 109.58729 * 113.79971 * 21 13 11 34 33 H 1.08998 * 109.58652 * 353.36902 * 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 1.2227 0.0000 0.0000 3 8 1.8340 1.0588 0.0000 4 6 1.9613 -1.2795 -0.0006 5 6 1.2788 -2.4955 -0.1082 6 6 2.0183 -3.6680 -0.0982 7 35 1.1516 -5.3432 -0.2338 8 6 3.3988 -3.6021 0.0117 9 7 4.0209 -2.4453 0.1063 10 6 3.3631 -1.2964 0.1007 11 6 4.1096 -0.0192 0.2104 12 8 4.2803 0.6711 -0.7746 13 7 4.5985 0.3752 1.4028 14 6 5.4337 1.5794 1.5081 15 6 4.8321 2.5055 2.5697 16 6 4.6725 1.7346 3.8821 17 6 3.7178 0.5572 3.6712 18 8 2.3063 -0.8835 5.2968 19 8 4.5792 -0.2392 5.9809 20 6 4.3068 -0.3911 2.6220 21 1 0.2024 -2.5206 -0.1931 22 1 3.9745 -4.5159 0.0199 23 1 5.4578 2.0926 0.5467 24 1 6.4465 1.2999 1.7985 25 1 3.8569 2.8584 2.2341 26 1 5.4936 3.3575 2.7264 27 1 4.2674 2.3981 4.6461 28 1 5.6444 1.3608 4.2040 29 1 2.7530 0.9285 3.3258 30 1 2.2836 -1.3286 6.1550 31 1 5.3708 0.2444 5.7078 32 1 5.2267 -0.8332 3.0045 33 1 3.5873 -1.1779 2.3957 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 REAL300009850837.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 22:40:38 Heat of formation + Delta-G solvation = -34.307689 kcal Electronic energy + Delta-G solvation = -25016.560980 eV Core-core repulsion = 20937.334707 eV Total energy + Delta-G solvation = -4079.226273 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 = 3.29 seconds Orbital eigenvalues (eV) -40.76658 -39.38117 -37.38977 -37.11368 -33.52143 -32.98371 -32.52414 -31.75881 -31.50163 -31.32153 -30.91319 -29.51957 -26.09834 -24.16115 -24.01832 -22.92106 -21.16926 -19.72069 -18.92314 -17.76389 -16.63295 -16.41370 -15.61369 -15.31233 -14.94895 -14.63387 -14.51875 -14.30345 -14.13928 -13.73161 -13.66611 -13.34999 -13.26242 -13.04334 -12.99847 -12.69949 -12.49713 -12.34824 -11.68525 -11.52938 -11.29531 -11.19701 -10.45994 -10.09100 -9.94169 -9.53536 -9.46626 -9.37292 -8.97384 -8.67395 -8.40791 -8.09499 -7.95411 -7.78791 -5.08199 -1.25135 0.79942 1.31606 1.56106 2.67368 2.83422 3.63441 3.72929 3.82573 4.12352 4.24116 4.42909 4.54051 4.79728 4.89622 4.95462 5.02414 5.14606 5.21884 5.30523 5.35019 5.38970 5.40864 5.55011 5.68004 5.81561 5.91081 6.10946 6.17379 6.34367 6.66949 7.11786 7.70399 7.79852 8.03213 8.26490 9.96656 10.35754 Molecular weight = 344.02amu Principal moments of inertia in cm(-1) A = 0.013095 B = 0.004686 C = 0.004158 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2137.753755 B = 5973.458331 C = 6732.263589 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.666 6.666 2 C 0.522 3.478 3 O -0.656 6.656 4 C -0.142 4.142 5 C -0.013 4.013 6 C -0.142 4.142 7 Br -0.040 7.040 8 C 0.123 3.877 9 N -0.459 5.459 10 C 0.114 3.886 11 C 0.625 3.375 12 O -0.481 6.481 13 N -0.596 5.596 14 C 0.101 3.899 15 C -0.123 4.123 16 C -0.167 4.167 17 C 0.317 3.683 18 O -0.614 6.614 19 O -0.732 6.732 20 C 0.079 3.921 21 H 0.157 0.843 22 H 0.168 0.832 23 H 0.115 0.885 24 H 0.081 0.919 25 H 0.093 0.907 26 H 0.112 0.888 27 H 0.109 0.891 28 H 0.106 0.894 29 H 0.155 0.845 30 H 0.341 0.659 31 H 0.296 0.704 32 H 0.107 0.893 33 H 0.109 0.891 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.022 -5.058 1.074 10.399 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 -0.580 6.580 2 C 0.354 3.646 3 O -0.571 6.571 4 C -0.147 4.147 5 C -0.041 4.041 6 C -0.223 4.223 7 Br 0.044 6.956 8 C -0.037 4.037 9 N -0.171 5.171 10 C -0.026 4.026 11 C 0.412 3.588 12 O -0.350 6.350 13 N -0.335 5.335 14 C -0.020 4.020 15 C -0.161 4.161 16 C -0.204 4.204 17 C 0.286 3.714 18 O -0.446 6.446 19 O -0.553 6.553 20 C -0.044 4.044 21 H 0.175 0.825 22 H 0.185 0.815 23 H 0.133 0.867 24 H 0.100 0.900 25 H 0.112 0.888 26 H 0.130 0.870 27 H 0.127 0.873 28 H 0.124 0.876 29 H 0.173 0.827 30 H 0.176 0.824 31 H 0.127 0.873 32 H 0.125 0.875 33 H 0.128 0.872 Dipole moment (debyes) X Y Z Total from point charges 8.892 -4.937 0.072 10.171 hybrid contribution -0.463 -0.496 0.938 1.158 sum 8.428 -5.434 1.011 10.079 Atomic orbital electron populations 1.90793 1.16523 1.89592 1.61089 1.16546 0.86201 0.83935 0.77904 1.90791 1.72952 1.31939 1.61370 1.24188 0.93555 1.01511 0.95496 1.21949 1.01807 0.89282 0.91023 1.23117 0.96542 0.92817 1.09862 1.96675 1.79279 1.22400 1.97213 1.22730 0.89761 0.96073 0.95172 1.67637 1.39488 0.97225 1.12700 1.21201 0.91495 0.92081 0.97790 1.17300 0.75714 0.83516 0.82241 1.90752 1.54938 1.53281 1.36063 1.47935 1.52158 1.28913 1.04452 1.21890 0.93220 0.84989 1.01908 1.22344 1.04804 0.98481 0.90513 1.22881 1.01280 0.95518 1.00768 1.32637 1.02824 0.83449 0.52516 1.93464 1.36869 1.76715 1.37546 1.94088 1.33763 1.76770 1.50651 1.22112 1.04039 0.94877 0.83396 0.82542 0.81530 0.86712 0.90044 0.88840 0.86959 0.87270 0.87596 0.82740 0.82413 0.87324 0.87513 0.87237 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -21.60 17.33 -20.52 -0.36 -21.95 16 2 C 0.52 15.43 7.98 34.61 0.28 15.71 16 3 O -0.66 -20.12 14.65 -27.02 -0.40 -20.52 16 4 C -0.14 -3.39 5.91 -104.53 -0.62 -4.01 16 5 C -0.01 -0.27 9.47 -38.83 -0.37 -0.64 16 6 C -0.14 -2.40 6.25 -39.29 -0.25 -2.65 16 7 Br -0.04 -0.55 33.73 -68.01 -2.29 -2.84 16 8 C 0.12 1.97 10.93 -17.46 -0.19 1.78 16 9 N -0.46 -8.41 10.26 -9.45 -0.10 -8.51 16 10 C 0.11 2.42 4.51 -82.59 -0.37 2.05 16 11 C 0.63 12.95 5.22 -12.10 -0.06 12.89 16 12 O -0.48 -11.40 15.54 -14.81 -0.23 -11.63 16 13 N -0.60 -9.22 2.97 -173.69 -0.52 -9.73 16 14 C 0.10 1.11 6.44 -3.71 -0.02 1.09 16 15 C -0.12 -1.05 6.08 -26.61 -0.16 -1.21 16 16 C -0.17 -1.49 4.84 -26.69 -0.13 -1.62 16 17 C 0.32 4.37 5.69 -26.61 -0.15 4.21 16 18 O -0.61 -13.47 17.78 -57.73 -1.03 -14.49 16 19 O -0.73 -14.76 17.65 -57.73 -1.02 -15.78 16 20 C 0.08 1.12 6.32 -3.71 -0.02 1.10 16 21 H 0.16 3.24 7.74 -52.49 -0.41 2.84 16 22 H 0.17 2.03 8.06 -52.49 -0.42 1.61 16 23 H 0.11 1.45 7.00 -51.92 -0.36 1.09 16 24 H 0.08 0.63 8.14 -51.93 -0.42 0.21 16 25 H 0.09 1.02 8.14 -51.93 -0.42 0.60 16 26 H 0.11 0.58 8.14 -51.93 -0.42 0.15 16 27 H 0.11 0.88 8.14 -51.93 -0.42 0.46 16 28 H 0.11 0.74 6.83 -51.93 -0.35 0.39 16 29 H 0.16 2.30 8.14 -51.93 -0.42 1.88 16 30 H 0.34 6.71 9.20 45.56 0.42 7.13 16 31 H 0.30 4.56 7.00 45.56 0.32 4.88 16 32 H 0.11 1.25 8.14 -51.93 -0.42 0.83 16 33 H 0.11 1.86 6.37 -51.93 -0.33 1.53 16 LS Contribution 310.62 15.07 4.68 4.68 Total: -1.00 -41.49 310.62 -7.00 -48.49 By element: Atomic # 1 Polarization: 27.26 SS G_CDS: -3.68 Total: 23.59 kcal Atomic # 6 Polarization: 30.77 SS G_CDS: -2.07 Total: 28.69 kcal Atomic # 7 Polarization: -17.63 SS G_CDS: -0.61 Total: -18.24 kcal Atomic # 8 Polarization: -81.34 SS G_CDS: -3.03 Total: -84.37 kcal Atomic # 35 Polarization: -0.55 SS G_CDS: -2.29 Total: -2.84 kcal Total LS contribution 4.68 Total: 4.68 kcal Total: -41.49 -7.00 -48.49 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. REAL300009850837.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 14.181 kcal (2) G-P(sol) polarization free energy of solvation -41.487 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -27.307 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.001 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.488 kcal (6) G-S(sol) free energy of system = (1) + (5) -34.308 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.29 seconds