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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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=WATER 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 = -84.481298 kcal Electronic energy + Delta-G solvation = -23531.301285 eV Core-core repulsion = 19515.325232 eV Total energy + Delta-G solvation = -4015.976053 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 = 0.62 seconds Orbital eigenvalues (eV) -41.71440 -40.43674 -39.18740 -38.43689 -35.13503 -34.44509 -33.43730 -32.75317 -32.28462 -32.16796 -30.66747 -30.39112 -27.79039 -25.60168 -23.96289 -23.48834 -21.68318 -21.11858 -20.62134 -18.76204 -17.72934 -17.51552 -16.92636 -16.77303 -16.03007 -15.80971 -15.61788 -15.40490 -15.29377 -14.90339 -14.76831 -14.63401 -14.54047 -14.32643 -14.12700 -13.89385 -13.57115 -13.39554 -12.89735 -12.46506 -12.30133 -11.96937 -11.86584 -11.61065 -10.96088 -10.91619 -10.81619 -10.53146 -10.40863 -10.17695 -9.96681 -9.89456 -9.89253 -9.76136 -6.30034 -1.90263 -0.53236 0.00625 0.40742 1.38886 1.65311 2.25171 2.71045 2.96700 3.21538 3.31974 3.42821 3.52596 3.60419 3.75973 3.82582 4.02892 4.10421 4.12781 4.18092 4.23109 4.32934 4.57031 4.68794 4.70971 4.80090 4.81906 4.93404 4.97627 5.04288 5.22391 5.39719 5.54900 6.18818 6.60694 6.79054 6.88560 7.75673 8.11573 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 -0.712 6.712 2 C 0.504 3.496 3 O -0.722 6.722 4 C -0.141 4.141 5 C -0.065 4.065 6 C -0.068 4.068 7 C -0.103 4.103 8 C 0.576 3.424 9 O -0.545 6.545 10 N -0.611 5.611 11 C 0.075 3.925 12 C -0.078 4.078 13 C -0.158 4.158 14 C 0.410 3.590 15 O -0.751 6.751 16 O -0.794 6.794 17 C 0.105 3.895 18 C -0.069 4.069 19 Br -0.035 7.035 20 C -0.065 4.065 21 H 0.148 0.852 22 H 0.190 0.810 23 H 0.108 0.892 24 H 0.074 0.926 25 H 0.143 0.857 26 H 0.142 0.858 27 H 0.119 0.881 28 H 0.190 0.810 29 H 0.205 0.795 30 H 0.324 0.676 31 H 0.323 0.677 32 H 0.055 0.945 33 H 0.101 0.899 34 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.006 -22.762 -8.420 24.270 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 -0.630 6.630 2 C 0.342 3.658 3 O -0.640 6.640 4 C -0.145 4.145 5 C -0.083 4.083 6 C -0.087 4.087 7 C -0.108 4.108 8 C 0.364 3.636 9 O -0.422 6.422 10 N -0.345 5.345 11 C -0.046 4.046 12 C -0.114 4.114 13 C -0.177 4.177 14 C 0.371 3.629 15 O -0.583 6.583 16 O -0.626 6.626 17 C -0.017 4.017 18 C -0.149 4.149 19 Br 0.051 6.949 20 C -0.085 4.085 21 H 0.166 0.834 22 H 0.207 0.793 23 H 0.126 0.874 24 H 0.092 0.908 25 H 0.161 0.839 26 H 0.160 0.840 27 H 0.137 0.863 28 H 0.208 0.792 29 H 0.222 0.778 30 H 0.158 0.842 31 H 0.157 0.843 32 H 0.074 0.926 33 H 0.119 0.881 34 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges -0.436 -21.858 -8.140 23.329 hybrid contribution 2.008 0.302 0.558 2.106 sum 1.572 -21.556 -7.582 22.904 Atomic orbital electron populations 1.90669 1.18542 1.91129 1.62640 1.17373 0.85904 0.86507 0.75978 1.90691 1.74343 1.36245 1.62705 1.22198 0.94353 0.98769 0.99132 1.21610 1.01565 0.90370 0.94793 1.21553 0.90633 0.99269 0.97206 1.19851 0.94835 0.91496 1.04633 1.17749 0.82550 0.82830 0.80517 1.90839 1.28911 1.81044 1.41444 1.48240 1.39368 1.11967 1.34895 1.22737 0.92335 0.99798 0.89699 1.23008 0.90002 0.93090 1.05344 1.23613 1.02316 0.92793 0.98933 1.32694 0.31068 0.87495 1.11620 1.93370 1.29359 1.36875 1.98691 1.93332 1.23921 1.46619 1.98678 1.22446 1.00014 0.82370 0.96822 1.21769 0.91210 0.94738 1.07221 1.96678 1.01433 1.99218 1.97554 1.21168 0.93743 0.96745 0.96880 0.83435 0.79349 0.87369 0.90794 0.83889 0.83968 0.86304 0.79234 0.77752 0.84230 0.84317 0.92622 0.88088 0.85901 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 -0.71 -48.49 17.23 17.90 0.31 -48.18 16 2 C 0.50 32.34 8.01 70.35 0.56 32.91 16 3 O -0.72 -51.25 17.23 17.92 0.31 -50.94 16 4 C -0.14 -6.90 5.87 -20.07 -0.12 -7.02 16 5 C -0.06 -2.38 9.58 22.52 0.22 -2.16 16 6 C -0.07 -1.79 8.41 22.49 0.19 -1.60 16 7 C -0.10 -3.20 5.36 -20.02 -0.11 -3.30 16 8 C 0.58 16.38 6.89 86.84 0.60 16.98 16 9 O -0.55 -19.96 15.57 -3.82 -0.06 -20.02 16 10 N -0.61 -10.45 3.33 -815.42 -2.71 -13.16 16 11 C 0.08 0.48 5.95 86.73 0.52 0.99 16 12 C -0.08 0.45 6.42 31.79 0.20 0.66 16 13 C -0.16 -0.39 2.62 -9.48 -0.02 -0.42 16 14 C 0.41 -0.63 9.13 71.98 0.66 0.03 16 15 O -0.75 -22.46 15.65 -127.47 -1.99 -24.46 16 16 O -0.79 -23.59 17.78 -127.47 -2.27 -25.85 16 17 C 0.11 1.43 6.09 86.78 0.53 1.96 16 18 C -0.07 -2.61 6.24 22.54 0.14 -2.47 16 19 Br -0.03 -1.23 31.43 -20.37 -0.64 -1.87 16 20 C -0.07 -2.92 9.32 22.54 0.21 -2.71 16 21 H 0.15 5.23 7.63 -2.91 -0.02 5.21 16 22 H 0.19 2.73 6.33 -2.91 -0.02 2.71 16 23 H 0.11 0.34 5.84 -2.39 -0.01 0.33 16 24 H 0.07 0.68 8.14 -2.38 -0.02 0.67 16 25 H 0.14 -2.04 8.04 -2.39 -0.02 -2.06 16 26 H 0.14 -1.52 8.14 -2.39 -0.02 -1.54 16 27 H 0.12 0.97 7.93 -2.39 -0.02 0.95 16 28 H 0.19 -1.99 7.97 -2.38 -0.02 -2.01 16 29 H 0.21 -2.59 8.14 -2.39 -0.02 -2.61 16 30 H 0.32 9.60 8.90 -74.06 -0.66 8.94 16 31 H 0.32 9.34 8.90 -74.06 -0.66 8.68 16 32 H 0.06 1.40 7.23 -2.39 -0.02 1.38 16 33 H 0.10 0.86 7.90 -2.38 -0.02 0.84 16 34 H 0.12 5.92 7.63 -2.91 -0.02 5.90 16 Total: -1.00 -118.22 316.87 -5.03 -123.25 By element: Atomic # 1 Polarization: 28.94 SS G_CDS: -1.55 Total: 27.39 kcal Atomic # 6 Polarization: 30.27 SS G_CDS: 3.57 Total: 33.84 kcal Atomic # 7 Polarization: -10.45 SS G_CDS: -2.71 Total: -13.16 kcal Atomic # 8 Polarization: -165.75 SS G_CDS: -3.70 Total: -169.45 kcal Atomic # 35 Polarization: -1.23 SS G_CDS: -0.64 Total: -1.87 kcal Total: -118.22 -5.03 -123.25 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 38.774 kcal (2) G-P(sol) polarization free energy of solvation -118.224 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -79.450 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.031 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.255 kcal (6) G-S(sol) free energy of system = (1) + (5) -84.481 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.62 seconds