Wall clock time and date at job start Mon Jan 13 2020 22:09:39 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 1.22263 * 1 3 3 O 1.22257 * 120.00250 * 2 1 4 4 C 1.47789 * 119.99868 * 180.02562 * 2 1 3 5 5 C 1.39666 * 120.00429 * 359.97438 * 4 2 1 6 6 C 1.37822 * 120.01378 * 180.30292 * 5 4 2 7 7 C 1.39539 * 120.02446 * 359.44817 * 6 5 4 8 8 C 1.48037 * 119.99544 * 180.28005 * 7 6 5 9 9 O 1.21533 * 120.00061 * 226.47662 * 8 7 6 10 10 N 1.34784 * 120.00115 * 46.47210 * 8 7 6 11 11 C 1.47012 * 125.64567 * 5.15627 * 10 8 7 12 12 C 1.54330 * 107.27092 * 178.90195 * 11 10 8 13 13 C 1.55160 * 102.94085 * 337.81260 * 12 11 10 14 14 C 1.52993 * 111.00293 * 153.61361 * 13 12 11 15 Xx 1.56998 * 109.47093 * 175.00177 * 14 13 12 16 15 O 1.42000 * 120.00023 * 359.97438 * 15 14 13 17 16 O 1.42001 * 120.00197 * 180.02562 * 15 14 13 18 17 C 1.47418 * 125.64779 * 184.84973 * 10 8 7 19 18 C 1.39663 * 120.01293 * 0.55207 * 7 6 5 20 19 Br 1.89091 * 120.00726 * 179.74993 * 19 7 6 21 20 C 1.37946 * 119.98222 * 359.72358 * 19 7 6 22 21 H 1.08001 * 119.99595 * 0.02562 * 5 4 2 23 22 H 1.08000 * 119.98751 * 179.72916 * 6 5 4 24 23 H 1.08999 * 109.88859 * 298.32425 * 11 10 8 25 24 H 1.09009 * 109.88409 * 59.48793 * 11 10 8 26 25 H 1.09003 * 110.71618 * 96.17172 * 12 11 10 27 26 H 1.08995 * 110.72348 * 219.44705 * 12 11 10 28 27 H 1.08997 * 111.00233 * 277.42537 * 13 12 11 29 28 H 1.09008 * 109.46900 * 294.99634 * 14 13 12 30 29 H 1.09001 * 109.47228 * 54.99671 * 14 13 12 31 30 H 0.96698 * 113.99824 * 180.02562 * 16 15 14 32 31 H 0.96695 * 114.00623 * 179.97438 * 17 15 14 33 32 H 1.09000 * 110.37170 * 323.00810 * 18 10 8 34 33 H 1.09008 * 110.36685 * 85.32830 * 18 10 8 35 34 H 1.07994 * 120.00868 * 180.02562 * 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 1.2226 0.0000 0.0000 3 8 1.8340 1.0588 0.0000 4 6 1.9615 -1.2799 -0.0006 5 6 1.2633 -2.4895 -0.0006 6 6 1.9522 -3.6832 0.0052 7 6 3.3475 -3.6841 -0.0006 8 6 4.0868 -4.9667 -0.0006 9 8 5.0214 -5.1294 0.7590 10 7 3.7233 -5.9540 -0.8431 11 6 2.6881 -5.8557 -1.8823 12 6 2.6401 -7.2152 -2.6112 13 6 4.0395 -7.8171 -2.3166 14 6 3.9998 -9.3458 -2.3629 15 8 6.5472 -9.0226 -2.0208 16 8 5.6745 -11.3153 -2.1970 17 6 4.3025 -7.3092 -0.8793 18 6 4.0469 -2.4752 -0.0006 19 35 5.9378 -2.4766 -0.0013 20 6 3.3579 -1.2801 -0.0006 21 1 0.1833 -2.4895 -0.0006 22 1 1.4118 -4.6183 0.0096 23 1 1.7215 -5.6464 -1.4242 24 1 2.9450 -5.0657 -2.5881 25 1 1.8538 -7.8469 -2.1977 26 1 2.4990 -7.0736 -3.6826 27 1 4.7862 -7.4266 -3.0080 28 1 3.3655 -9.7173 -1.5581 29 1 3.5967 -9.6699 -3.3224 30 1 7.4017 -9.4640 -1.9210 31 1 6.6007 -11.5683 -2.0827 32 1 5.3735 -7.2695 -0.6805 33 1 3.8049 -7.9538 -0.1547 34 1 3.8982 -0.3451 -0.0010 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 REAL300009850748.mol2 35 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 22:09:39 Heat of formation + Delta-G solvation = -37.004437 kcal Electronic energy + Delta-G solvation = -23529.242534 eV Core-core repulsion = 19515.325232 eV Total energy + Delta-G solvation = -4013.917302 eV No. of doubly occupied orbitals = 54 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.029 amu Computer time = 0.63 seconds Orbital eigenvalues (eV) -40.66697 -38.93000 -37.85351 -36.54136 -33.65673 -32.65053 -31.88227 -31.84614 -31.30510 -30.81836 -30.18860 -28.88061 -26.97104 -24.39989 -23.07403 -21.99676 -21.26651 -19.93372 -18.70083 -17.74332 -16.88300 -15.97799 -15.68891 -15.33708 -14.98679 -14.58161 -14.25037 -14.09762 -14.03944 -13.83979 -13.61692 -13.51078 -13.29748 -13.21331 -12.87575 -12.71300 -12.54631 -12.30563 -12.05618 -11.93201 -11.61940 -10.73708 -10.46378 -10.26899 -10.04587 -9.94069 -9.61008 -8.93960 -8.90503 -8.53645 -8.32854 -7.93544 -7.79039 -7.59541 -5.28290 -1.73173 1.03118 1.54914 1.90432 2.48634 2.75458 3.20070 3.31072 3.54047 3.69856 3.84344 3.97782 4.24193 4.40795 4.52828 4.69565 4.82282 4.90750 5.20421 5.27557 5.34715 5.46234 5.54856 5.61261 5.79296 5.82443 5.87122 6.00622 6.17903 6.44105 6.62272 7.03316 7.15006 7.18539 7.53631 7.71982 8.01500 10.18306 10.58541 Molecular weight = 343.03amu Principal moments of inertia in cm(-1) A = 0.015848 B = 0.003987 C = 0.003311 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1766.398714 B = 7021.641679 C = 8453.479608 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.520 3.480 3 O -0.676 6.676 4 C -0.102 4.102 5 C -0.077 4.077 6 C -0.103 4.103 7 C -0.120 4.120 8 C 0.581 3.419 9 O -0.503 6.503 10 N -0.621 5.621 11 C 0.098 3.902 12 C -0.104 4.104 13 C -0.164 4.164 14 C 0.385 3.615 15 O -0.697 6.697 16 O -0.736 6.736 17 C 0.116 3.884 18 C -0.059 4.059 19 Br -0.045 7.045 20 C -0.060 4.060 21 H 0.141 0.859 22 H 0.129 0.871 23 H 0.089 0.911 24 H 0.083 0.917 25 H 0.093 0.907 26 H 0.108 0.892 27 H 0.137 0.863 28 H 0.141 0.859 29 H 0.144 0.856 30 H 0.330 0.670 31 H 0.327 0.673 32 H 0.105 0.895 33 H 0.073 0.927 34 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.749 -18.754 -6.929 20.181 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 -0.594 6.594 2 C 0.354 3.646 3 O -0.591 6.591 4 C -0.106 4.106 5 C -0.095 4.095 6 C -0.122 4.122 7 C -0.125 4.125 8 C 0.370 3.630 9 O -0.377 6.377 10 N -0.358 5.358 11 C -0.025 4.025 12 C -0.142 4.142 13 C -0.183 4.183 14 C 0.341 3.659 15 O -0.527 6.527 16 O -0.567 6.567 17 C -0.007 4.007 18 C -0.140 4.140 19 Br 0.041 6.959 20 C -0.080 4.080 21 H 0.159 0.841 22 H 0.147 0.853 23 H 0.107 0.893 24 H 0.101 0.899 25 H 0.111 0.889 26 H 0.126 0.874 27 H 0.155 0.845 28 H 0.159 0.841 29 H 0.162 0.838 30 H 0.165 0.835 31 H 0.162 0.838 32 H 0.123 0.877 33 H 0.092 0.908 34 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges 2.391 -17.836 -6.600 19.167 hybrid contribution 1.365 -1.016 0.147 1.708 sum 3.756 -18.852 -6.453 20.276 Atomic orbital electron populations 1.90740 1.16938 1.89977 1.61720 1.16682 0.86007 0.84461 0.77436 1.90754 1.73856 1.33167 1.61308 1.23224 0.93829 1.00503 0.93052 1.21560 1.01275 0.90842 0.95838 1.21148 0.91533 0.98653 1.00855 1.19445 0.93934 0.91344 1.07781 1.17991 0.82874 0.82500 0.79640 1.90843 1.27321 1.80317 1.39169 1.48263 1.39195 1.12437 1.35870 1.22233 0.93160 0.96525 0.90547 1.22882 0.91772 0.95990 1.03511 1.23594 1.00433 0.91757 1.02480 1.31622 0.39858 0.88704 1.05730 1.93421 1.27638 1.32891 1.98717 1.93406 1.24233 1.40342 1.98677 1.22240 1.02563 0.82897 0.92979 1.21755 0.90432 0.94795 1.06973 1.96674 1.02447 1.99225 1.97589 1.21486 0.94482 0.96303 0.95733 0.84146 0.85331 0.89328 0.89881 0.88889 0.87383 0.84486 0.84140 0.83823 0.83530 0.83837 0.87673 0.90838 0.83740 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -22.53 17.23 -20.51 -0.35 -22.88 16 2 C 0.52 16.13 8.01 34.64 0.28 16.41 16 3 O -0.68 -22.91 17.23 -20.51 -0.35 -23.26 16 4 C -0.10 -2.48 5.87 -104.94 -0.62 -3.10 16 5 C -0.08 -1.50 9.58 -39.20 -0.38 -1.87 16 6 C -0.10 -1.58 8.41 -39.25 -0.33 -1.91 16 7 C -0.12 -2.03 5.36 -104.86 -0.56 -2.59 16 8 C 0.58 9.03 6.89 -12.24 -0.08 8.95 16 9 O -0.50 -9.45 15.57 5.34 0.08 -9.37 16 10 N -0.62 -6.63 3.33 -171.70 -0.57 -7.20 16 11 C 0.10 0.63 5.95 -3.07 -0.02 0.61 16 12 C -0.10 -0.15 6.42 -24.89 -0.16 -0.31 16 13 C -0.16 -0.67 2.62 -88.59 -0.23 -0.91 16 14 C 0.38 1.02 9.13 37.15 0.34 1.36 16 15 O -0.70 -10.07 15.65 -57.73 -0.90 -10.97 16 16 O -0.74 -11.08 17.78 -57.73 -1.03 -12.11 16 17 C 0.12 1.00 6.09 -2.65 -0.02 0.98 16 18 C -0.06 -1.14 6.24 -39.16 -0.24 -1.38 16 19 Br -0.05 -0.80 31.43 -68.01 -2.14 -2.94 16 20 C -0.06 -1.32 9.32 -39.17 -0.37 -1.68 16 21 H 0.14 2.68 7.63 -52.49 -0.40 2.28 16 22 H 0.13 1.43 6.33 -52.49 -0.33 1.10 16 23 H 0.09 0.51 5.84 -51.93 -0.30 0.21 16 24 H 0.08 0.61 8.14 -51.92 -0.42 0.18 16 25 H 0.09 -0.12 8.04 -51.93 -0.42 -0.54 16 26 H 0.11 -0.06 8.14 -51.93 -0.42 -0.48 16 27 H 0.14 0.81 7.93 -51.93 -0.41 0.40 16 28 H 0.14 -0.10 7.97 -51.92 -0.41 -0.51 16 29 H 0.14 -0.24 8.14 -51.93 -0.42 -0.66 16 30 H 0.33 4.41 8.90 45.56 0.41 4.82 16 31 H 0.33 4.43 8.90 45.56 0.41 4.83 16 32 H 0.10 1.34 7.23 -51.93 -0.38 0.97 16 33 H 0.07 0.51 7.90 -51.92 -0.41 0.10 16 34 H 0.14 3.28 7.63 -52.49 -0.40 2.88 16 LS Contribution 316.87 15.07 4.78 4.78 Total: -1.00 -46.99 316.87 -6.80 -53.79 By element: Atomic # 1 Polarization: 19.51 SS G_CDS: -3.92 Total: 15.59 kcal Atomic # 6 Polarization: 16.96 SS G_CDS: -2.39 Total: 14.57 kcal Atomic # 7 Polarization: -6.63 SS G_CDS: -0.57 Total: -7.20 kcal Atomic # 8 Polarization: -76.04 SS G_CDS: -2.55 Total: -78.59 kcal Atomic # 35 Polarization: -0.80 SS G_CDS: -2.14 Total: -2.94 kcal Total LS contribution 4.78 Total: 4.78 kcal Total: -46.99 -6.80 -53.79 kcal The number of atoms in the molecule is 34 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. REAL300009850748.mol2 35 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 16.783 kcal (2) G-P(sol) polarization free energy of solvation -46.990 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -30.207 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.798 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.787 kcal (6) G-S(sol) free energy of system = (1) + (5) -37.004 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.63 seconds