Wall clock time and date at job start Mon Jan 13 2020 22:20:51 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 1.22260 * 120.00505 * 2 1 4 4 C 1.47796 * 119.99942 * 179.97438 * 2 1 3 5 5 C 1.39663 * 120.00886 * 179.97438 * 4 2 1 6 6 C 1.37814 * 120.01450 * 179.74838 * 5 4 2 7 7 C 1.39540 * 120.02462 * 0.54517 * 6 5 4 8 8 C 1.48042 * 119.99711 * 179.72153 * 7 6 5 9 9 O 1.21525 * 120.00283 * 149.39662 * 8 7 6 10 10 N 1.34775 * 119.99591 * 329.40615 * 8 7 6 11 11 C 1.46925 * 120.63637 * 355.43924 * 10 8 7 12 12 C 1.53193 * 108.77842 * 233.59036 * 11 10 8 13 13 C 1.53038 * 109.30975 * 305.36067 * 12 11 10 14 14 C 1.53004 * 109.45926 * 181.38141 * 13 12 11 15 Xx 1.57000 * 109.47093 * 174.31595 * 14 13 12 16 15 O 1.41997 * 119.99649 * 153.87998 * 15 14 13 17 16 O 1.41999 * 120.00217 * 333.87945 * 15 14 13 18 17 C 1.53044 * 109.53865 * 61.36650 * 13 12 11 19 18 C 1.46932 * 120.62880 * 175.42130 * 10 8 7 20 19 C 1.39663 * 120.01503 * 359.45603 * 7 6 5 21 20 Br 1.89092 * 120.01029 * 180.25073 * 20 7 6 22 21 C 1.37944 * 119.98066 * 0.26613 * 20 7 6 23 22 H 1.07994 * 119.99332 * 0.02562 * 5 4 2 24 23 H 1.07996 * 119.98857 * 180.27117 * 6 5 4 25 24 H 1.09006 * 109.57930 * 353.37669 * 11 10 8 26 25 H 1.08998 * 109.59136 * 113.79956 * 11 10 8 27 26 H 1.08998 * 109.49293 * 65.31423 * 12 11 10 28 27 H 1.08995 * 109.49865 * 185.41100 * 12 11 10 29 28 H 1.08997 * 109.46508 * 301.34466 * 13 12 11 30 29 H 1.09000 * 109.47352 * 294.32174 * 14 13 12 31 30 H 1.09004 * 109.46482 * 54.31824 * 14 13 12 32 31 H 0.96697 * 113.99953 * 180.02562 * 16 15 14 33 32 H 0.96696 * 113.99945 * 180.02562 * 17 15 14 34 33 H 1.08997 * 109.50079 * 178.68092 * 18 13 12 35 34 H 1.09007 * 109.52518 * 58.60176 * 18 13 12 36 35 H 1.09004 * 109.58188 * 246.19930 * 19 10 8 37 36 H 1.09000 * 109.58865 * 6.47563 * 19 10 8 38 37 H 1.08001 * 120.01208 * 179.97438 * 22 20 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 1.2226 0.0000 0.0000 3 8 1.8340 1.0588 0.0000 4 6 1.9616 -1.2800 0.0006 5 6 3.3582 -1.2802 0.0000 6 6 4.0474 -2.4736 0.0058 7 6 3.3504 -3.6824 0.0007 8 6 4.0914 -4.9641 0.0007 9 8 3.6094 -5.9447 0.5326 10 7 5.3006 -5.0433 -0.5892 11 6 5.8528 -3.8957 -1.3219 12 6 6.2408 -4.3514 -2.7321 13 6 7.1881 -5.5493 -2.6341 14 6 7.6051 -5.9858 -4.0400 15 8 8.8358 -8.0569 -4.9920 16 8 9.5186 -7.2038 -2.7886 17 6 6.4774 -6.7078 -1.9305 18 6 6.0920 -6.2788 -0.5113 19 6 1.9538 -3.6836 0.0012 20 35 1.0094 -5.3218 0.0015 21 6 1.2635 -2.4893 0.0012 22 1 3.8983 -0.3450 -0.0004 23 1 5.1274 -2.4733 0.0098 24 1 5.1022 -3.1078 -1.3860 25 1 6.7353 -3.5212 -0.8032 26 1 5.3442 -4.6405 -3.2805 27 1 6.7396 -3.5349 -3.2539 28 1 8.0733 -5.2667 -2.0643 29 1 6.7345 -6.3630 -4.5765 30 1 8.0212 -5.1331 -4.5766 31 1 9.5266 -8.7158 -4.8382 32 1 10.1538 -7.9323 -2.8162 33 1 7.1446 -7.5683 -1.8819 34 1 5.5786 -6.9753 -2.4863 35 1 6.9940 -6.0986 0.0736 36 1 5.5004 -7.0625 -0.0383 37 1 0.1835 -2.4896 0.0012 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 REAL300009850782.mol2 38 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 22:20:51 Heat of formation + Delta-G solvation = -29.904304 kcal Electronic energy + Delta-G solvation = -25720.188246 eV Core-core repulsion = 21551.041211 eV Total energy + Delta-G solvation = -4169.147036 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.044 amu Computer time = 0.97 seconds Orbital eigenvalues (eV) -40.89536 -38.91419 -37.97590 -36.63702 -34.59582 -32.70654 -32.21853 -31.87703 -31.82683 -31.29473 -30.49054 -29.03152 -28.46048 -24.83693 -24.15181 -23.06478 -22.01426 -21.20435 -19.70121 -18.77918 -17.52396 -16.50028 -15.85347 -15.71127 -15.43478 -15.07467 -14.80855 -14.61989 -14.57564 -14.27404 -13.99952 -13.72529 -13.68529 -13.58243 -13.34895 -13.05987 -12.86234 -12.54068 -12.35019 -12.23347 -11.89776 -11.84505 -11.47202 -11.24498 -10.74517 -10.44169 -10.37243 -10.01599 -9.93972 -9.34911 -8.95561 -8.87247 -8.53713 -8.36731 -7.97227 -7.82608 -7.63254 -5.29244 -1.67245 0.91783 1.47335 1.90220 2.62710 2.79175 3.19652 3.51864 3.67014 3.80478 3.87819 4.09920 4.32428 4.40089 4.58186 4.67277 4.80648 4.90048 4.95967 5.11161 5.15931 5.27773 5.38798 5.44873 5.52503 5.58045 5.67655 5.75278 5.79013 5.89887 6.07493 6.21408 6.38887 6.56397 6.98121 7.08629 7.12760 7.53690 7.71315 8.03251 10.14672 10.54548 Molecular weight = 357.04amu Principal moments of inertia in cm(-1) A = 0.013418 B = 0.003598 C = 0.003052 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2086.306475 B = 7779.219071 C = 9172.332040 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.519 3.481 3 O -0.677 6.677 4 C -0.099 4.099 5 C -0.079 4.079 6 C -0.116 4.116 7 C -0.127 4.127 8 C 0.561 3.439 9 O -0.506 6.506 10 N -0.614 5.614 11 C 0.088 3.912 12 C -0.118 4.118 13 C -0.148 4.148 14 C 0.384 3.616 15 O -0.731 6.731 16 O -0.715 6.715 17 C -0.132 4.132 18 C 0.115 3.885 19 C -0.055 4.055 20 Br -0.038 7.038 21 C -0.062 4.062 22 H 0.142 0.858 23 H 0.140 0.860 24 H 0.127 0.873 25 H 0.082 0.918 26 H 0.087 0.913 27 H 0.096 0.904 28 H 0.128 0.872 29 H 0.139 0.861 30 H 0.139 0.861 31 H 0.327 0.673 32 H 0.327 0.673 33 H 0.099 0.901 34 H 0.074 0.926 35 H 0.072 0.928 36 H 0.101 0.899 37 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.424 -12.260 -5.548 17.652 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 -0.593 6.593 4 C -0.103 4.103 5 C -0.098 4.098 6 C -0.135 4.135 7 C -0.133 4.133 8 C 0.350 3.650 9 O -0.381 6.381 10 N -0.350 5.350 11 C -0.034 4.034 12 C -0.156 4.156 13 C -0.166 4.166 14 C 0.341 3.659 15 O -0.562 6.562 16 O -0.545 6.545 17 C -0.170 4.170 18 C -0.007 4.007 19 C -0.135 4.135 20 Br 0.048 6.952 21 C -0.082 4.082 22 H 0.159 0.841 23 H 0.158 0.842 24 H 0.145 0.855 25 H 0.100 0.900 26 H 0.106 0.894 27 H 0.115 0.885 28 H 0.146 0.854 29 H 0.157 0.843 30 H 0.157 0.843 31 H 0.161 0.839 32 H 0.161 0.839 33 H 0.118 0.882 34 H 0.093 0.907 35 H 0.090 0.910 36 H 0.119 0.881 37 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges 9.507 -11.966 -5.337 16.187 hybrid contribution 1.803 -1.191 0.003 2.161 sum 11.310 -13.157 -5.334 18.151 Atomic orbital electron populations 1.90760 1.17037 1.89955 1.61280 1.16695 0.86073 0.84416 0.77486 1.90745 1.73862 1.33013 1.61660 1.23265 0.94899 0.99518 0.92609 1.21595 0.94407 0.97823 0.95973 1.21507 0.99825 0.91268 1.00851 1.19494 0.92372 0.93359 1.08028 1.18360 0.80225 0.88057 0.78382 1.90847 1.65992 1.37227 1.44020 1.47974 1.18302 1.14290 1.54391 1.22563 1.01150 0.90045 0.89687 1.22154 0.98261 0.94676 1.00490 1.22520 1.01012 0.97525 0.95496 1.31953 0.69116 0.66225 0.98616 1.93429 1.57475 1.54051 1.51194 1.93428 1.59579 1.51007 1.50474 1.22076 1.00848 0.97517 0.96572 1.21554 0.95667 0.87223 0.96207 1.21810 0.92944 0.92621 1.06125 1.96668 1.73922 1.27146 1.97462 1.21517 1.01450 0.89434 0.95827 0.84060 0.84229 0.85539 0.90037 0.89406 0.88527 0.85431 0.84275 0.84345 0.83918 0.83937 0.88220 0.90705 0.90984 0.88084 0.83739 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 -22.52 17.23 -20.51 -0.35 -22.87 16 2 C 0.52 15.79 8.01 34.64 0.28 16.07 16 3 O -0.68 -22.13 17.23 -20.51 -0.35 -22.48 16 4 C -0.10 -2.32 5.88 -104.93 -0.62 -2.94 16 5 C -0.08 -1.48 9.58 -39.20 -0.38 -1.86 16 6 C -0.12 -1.65 7.38 -39.25 -0.29 -1.94 16 7 C -0.13 -2.01 5.47 -104.86 -0.57 -2.58 16 8 C 0.56 7.95 7.23 -12.24 -0.09 7.86 16 9 O -0.51 -8.55 13.77 5.34 0.07 -8.48 16 10 N -0.61 -6.02 2.97 -173.80 -0.52 -6.53 16 11 C 0.09 0.56 4.73 -3.71 -0.02 0.55 16 12 C -0.12 -0.36 5.36 -26.61 -0.14 -0.51 16 13 C -0.15 -0.61 1.90 -90.58 -0.17 -0.78 16 14 C 0.38 1.37 8.86 37.16 0.33 1.70 16 15 O -0.73 -11.14 17.78 -57.73 -1.03 -12.16 16 16 O -0.71 -9.80 16.07 -57.73 -0.93 -10.73 16 17 C -0.13 -0.89 5.34 -26.61 -0.14 -1.03 16 18 C 0.12 1.00 6.44 -3.71 -0.02 0.97 16 19 C -0.05 -0.99 6.24 -39.16 -0.24 -1.24 16 20 Br -0.04 -0.64 30.86 -68.01 -2.10 -2.74 16 21 C -0.06 -1.32 9.32 -39.17 -0.37 -1.68 16 22 H 0.14 2.58 7.63 -52.49 -0.40 2.18 16 23 H 0.14 1.41 5.43 -52.49 -0.29 1.12 16 24 H 0.13 0.99 4.04 -51.93 -0.21 0.78 16 25 H 0.08 0.39 8.03 -51.93 -0.42 -0.03 16 26 H 0.09 0.27 8.14 -51.93 -0.42 -0.15 16 27 H 0.10 0.03 8.14 -51.93 -0.42 -0.39 16 28 H 0.13 0.67 7.71 -51.93 -0.40 0.27 16 29 H 0.14 0.15 8.14 -51.93 -0.42 -0.27 16 30 H 0.14 -0.07 8.14 -51.93 -0.42 -0.49 16 31 H 0.33 4.40 8.90 45.56 0.41 4.81 16 32 H 0.33 4.12 8.90 45.56 0.41 4.53 16 33 H 0.10 0.85 7.50 -51.93 -0.39 0.46 16 34 H 0.07 0.49 8.14 -51.93 -0.42 0.07 16 35 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 36 H 0.10 1.06 6.99 -51.93 -0.36 0.70 16 37 H 0.14 3.18 7.63 -52.49 -0.40 2.78 16 LS Contribution 329.29 15.07 4.96 4.96 Total: -1.00 -44.67 329.29 -7.28 -51.95 By element: Atomic # 1 Polarization: 21.08 SS G_CDS: -4.59 Total: 16.49 kcal Atomic # 6 Polarization: 15.04 SS G_CDS: -2.44 Total: 12.59 kcal Atomic # 7 Polarization: -6.02 SS G_CDS: -0.52 Total: -6.53 kcal Atomic # 8 Polarization: -74.14 SS G_CDS: -2.59 Total: -76.73 kcal Atomic # 35 Polarization: -0.64 SS G_CDS: -2.10 Total: -2.74 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -44.67 -7.28 -51.95 kcal The number of atoms in the molecule is 37 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. REAL300009850782.mol2 38 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 22.042 kcal (2) G-P(sol) polarization free energy of solvation -44.669 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -22.627 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.277 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.946 kcal (6) G-S(sol) free energy of system = (1) + (5) -29.904 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.97 seconds