Wall clock time and date at job start Mon Jan 13 2020 22:20:07 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 1.22270 * 1 3 3 O 1.22263 * 119.99634 * 2 1 4 4 C 1.47736 * 119.99881 * 179.97438 * 2 1 3 5 5 C 1.39864 * 120.60030 * 5.58445 * 4 2 1 6 6 C 1.38626 * 118.32736 * 179.97438 * 5 4 2 7 7 Br 1.89096 * 120.28266 * 180.02562 * 6 5 4 8 8 C 1.38649 * 119.44002 * 0.02562 * 6 5 4 9 9 N 1.31688 * 121.18702 * 359.97438 * 8 6 5 10 10 C 1.32388 * 121.82607 * 0.02562 * 9 8 6 11 11 C 1.48331 * 119.78987 * 179.97438 * 10 9 8 12 12 O 1.21490 * 119.99644 * 256.27124 * 11 10 9 13 13 N 1.34775 * 120.00450 * 76.26928 * 11 10 9 14 14 C 1.46921 * 120.62910 * 4.77108 * 13 11 10 15 15 C 1.53627 * 108.54223 * 126.36937 * 14 13 11 16 16 C 1.53039 * 109.23926 * 54.85612 * 15 14 13 17 17 C 1.53005 * 109.44857 * 178.49646 * 16 15 14 18 Xx 1.57003 * 109.47111 * 295.06188 * 17 16 15 19 18 O 1.42003 * 119.99913 * 0.02562 * 18 17 16 20 19 O 1.41994 * 119.99773 * 179.97438 * 18 17 16 21 20 C 1.53035 * 109.54158 * 298.51096 * 16 15 14 22 21 C 1.46921 * 120.63106 * 185.05762 * 13 11 10 23 22 H 1.08001 * 120.83508 * 0.25301 * 5 4 2 24 23 H 1.08003 * 119.40739 * 180.02562 * 8 6 5 25 24 H 1.08995 * 109.59176 * 246.20256 * 14 13 11 26 25 H 1.09004 * 109.58748 * 6.63337 * 14 13 11 27 26 H 1.09002 * 109.63822 * 294.86764 * 15 14 13 28 27 H 1.08999 * 109.43283 * 174.72514 * 15 14 13 29 28 H 1.08999 * 109.45888 * 58.53402 * 16 15 14 30 29 H 1.08995 * 109.46723 * 55.06355 * 17 16 15 31 30 H 1.09000 * 109.46806 * 175.06578 * 17 16 15 32 31 H 0.96702 * 113.99517 * 179.97438 * 19 18 17 33 32 H 0.96701 * 113.99969 * 180.02562 * 20 18 17 34 33 H 1.09002 * 109.50071 * 301.41517 * 21 16 15 35 34 H 1.08996 * 109.49904 * 181.31360 * 21 16 15 36 35 H 1.09000 * 109.58784 * 353.36740 * 22 13 11 37 36 H 1.09003 * 109.58783 * 113.65222 * 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 1.2227 0.0000 0.0000 3 8 1.8339 1.0589 0.0000 4 6 1.9614 -1.2794 0.0006 5 6 1.2797 -2.4952 -0.1160 6 6 2.0197 -3.6674 -0.1107 7 35 1.1547 -5.3417 -0.2658 8 6 3.3994 -3.6017 0.0093 9 7 4.0202 -2.4455 0.1179 10 6 3.3619 -1.2969 0.1183 11 6 4.1069 -0.0205 0.2438 12 8 4.1110 0.5791 1.3005 13 7 4.7794 0.4742 -0.8142 14 6 4.6994 -0.1829 -2.1258 15 6 4.2763 0.8611 -3.1704 16 6 5.2434 2.0461 -3.1194 17 6 4.8486 3.0721 -4.1836 18 8 5.5048 1.1108 -5.7436 19 8 4.7290 3.2081 -6.7677 20 6 5.1826 2.6974 -1.7359 21 6 5.6115 1.6773 -0.6765 22 1 0.2043 -2.5198 -0.2124 23 1 3.9754 -4.5153 0.0130 24 1 5.6743 -0.5930 -2.3893 25 1 3.9615 -0.9844 -2.0886 26 1 3.2655 1.2070 -2.9540 27 1 4.3029 0.4122 -4.1633 28 1 6.2575 1.6956 -3.3115 29 1 3.8057 3.3568 -4.0444 30 1 5.4818 3.9543 -4.0902 31 1 5.5859 0.8120 -6.6598 32 1 4.8739 2.7370 -7.5997 33 1 4.1633 3.0259 -1.5329 34 1 5.8543 3.5553 -1.7078 35 1 5.4756 2.1037 0.3174 36 1 6.6596 1.4153 -0.8215 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 REAL300009850780.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 22:20:07 Heat of formation + Delta-G solvation = -38.257431 kcal Electronic energy + Delta-G solvation = -26701.238731 eV Core-core repulsion = 22466.303565 eV Total energy + Delta-G solvation = -4234.935165 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 = 1.08 seconds Orbital eigenvalues (eV) -40.53729 -39.27178 -37.43555 -37.02990 -33.96560 -33.09306 -32.44154 -31.68031 -31.49308 -31.15128 -30.94401 -29.52385 -28.09859 -24.53284 -23.96906 -23.48653 -22.67828 -20.84390 -19.49210 -18.79445 -17.48427 -16.48913 -16.08426 -15.45345 -15.28809 -14.86385 -14.74493 -14.49080 -14.27223 -14.01888 -13.85489 -13.62539 -13.36043 -13.24390 -13.08888 -12.92676 -12.82850 -12.47218 -12.35369 -12.20934 -11.55601 -11.36705 -11.17896 -10.95159 -10.86670 -10.40007 -9.90025 -9.66854 -9.58997 -9.30502 -9.26554 -8.62895 -8.56391 -8.39205 -7.99710 -7.84714 -7.68385 -5.00087 -1.34571 0.91608 1.40019 1.61200 3.07853 3.16144 3.57814 3.75544 3.87118 4.05027 4.29428 4.46017 4.57599 4.84274 4.90670 5.03228 5.08116 5.15903 5.21339 5.28863 5.38498 5.45717 5.56710 5.67034 5.75040 5.80620 5.82880 6.00572 6.07885 6.18783 6.24841 6.39087 6.72517 6.80734 7.64018 7.84608 7.92051 8.01725 8.63081 10.07070 10.46799 Molecular weight = 358.04amu Principal moments of inertia in cm(-1) A = 0.012820 B = 0.003522 C = 0.003227 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2183.565480 B = 7948.150687 C = 8673.970142 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.672 6.672 2 C 0.524 3.476 3 O -0.653 6.653 4 C -0.143 4.143 5 C -0.016 4.016 6 C -0.147 4.147 7 Br -0.045 7.045 8 C 0.121 3.879 9 N -0.463 5.463 10 C 0.127 3.873 11 C 0.622 3.378 12 O -0.513 6.513 13 N -0.607 5.607 14 C 0.124 3.876 15 C -0.140 4.140 16 C -0.140 4.140 17 C 0.390 3.610 18 O -0.708 6.708 19 O -0.744 6.744 20 C -0.117 4.117 21 C 0.130 3.870 22 H 0.155 0.845 23 H 0.165 0.835 24 H 0.071 0.929 25 H 0.079 0.921 26 H 0.080 0.920 27 H 0.111 0.889 28 H 0.121 0.879 29 H 0.142 0.858 30 H 0.139 0.861 31 H 0.323 0.677 32 H 0.324 0.676 33 H 0.095 0.905 34 H 0.089 0.911 35 H 0.107 0.893 36 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.696 -5.217 -2.703 10.495 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 -0.587 6.587 2 C 0.357 3.643 3 O -0.567 6.567 4 C -0.149 4.149 5 C -0.043 4.043 6 C -0.228 4.228 7 Br 0.040 6.960 8 C -0.039 4.039 9 N -0.174 5.174 10 C -0.013 4.013 11 C 0.408 3.592 12 O -0.386 6.386 13 N -0.342 5.342 14 C 0.001 3.999 15 C -0.178 4.178 16 C -0.159 4.159 17 C 0.348 3.652 18 O -0.539 6.539 19 O -0.574 6.574 20 C -0.156 4.156 21 C 0.008 3.992 22 H 0.172 0.828 23 H 0.182 0.818 24 H 0.089 0.911 25 H 0.097 0.903 26 H 0.098 0.902 27 H 0.129 0.871 28 H 0.139 0.861 29 H 0.160 0.840 30 H 0.156 0.844 31 H 0.158 0.842 32 H 0.157 0.843 33 H 0.114 0.886 34 H 0.107 0.893 35 H 0.125 0.875 36 H 0.089 0.911 Dipole moment (debyes) X Y Z Total from point charges 8.883 -4.474 -0.663 9.968 hybrid contribution -0.540 -0.899 -1.808 2.090 sum 8.343 -5.373 -2.470 10.226 Atomic orbital electron populations 1.90775 1.16624 1.89661 1.61629 1.16500 0.86103 0.83967 0.77770 1.90761 1.72943 1.31974 1.60998 1.24173 0.93753 1.01393 0.95613 1.21924 1.01602 0.89346 0.91418 1.23078 0.96514 0.92607 1.10628 1.96654 1.79433 1.22794 1.97151 1.22712 0.89748 0.96143 0.95322 1.67669 1.39611 0.97354 1.12737 1.21337 0.91636 0.92375 0.95917 1.17216 0.75874 0.82659 0.83407 1.90707 1.60372 1.58910 1.28625 1.47672 1.48613 1.28271 1.09670 1.21595 1.01721 0.94994 0.81601 1.22310 0.98491 0.95205 1.01807 1.22475 1.05132 0.97948 0.90297 1.32045 1.04911 0.88002 0.40265 1.93428 1.93728 1.43993 1.22712 1.93442 1.92948 1.42810 1.28198 1.22143 1.05317 0.99238 0.88860 1.21372 0.93496 0.84614 0.99750 0.82769 0.81808 0.91124 0.90292 0.90181 0.87125 0.86108 0.84031 0.84362 0.84239 0.84289 0.88606 0.89280 0.87504 0.91092 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -22.11 17.33 -20.52 -0.36 -22.46 16 2 C 0.52 15.83 7.98 34.61 0.28 16.11 16 3 O -0.65 -20.42 14.83 -26.51 -0.39 -20.82 16 4 C -0.14 -3.52 5.91 -104.53 -0.62 -4.14 16 5 C -0.02 -0.33 9.47 -38.83 -0.37 -0.69 16 6 C -0.15 -2.51 6.25 -39.29 -0.25 -2.76 16 7 Br -0.04 -0.61 33.73 -68.01 -2.29 -2.91 16 8 C 0.12 1.99 10.93 -17.46 -0.19 1.80 16 9 N -0.46 -8.85 10.26 -9.45 -0.10 -8.95 16 10 C 0.13 2.83 4.52 -82.60 -0.37 2.45 16 11 C 0.62 13.81 5.07 -12.11 -0.06 13.75 16 12 O -0.51 -13.03 15.82 -12.89 -0.20 -13.23 16 13 N -0.61 -10.37 2.97 -173.44 -0.51 -10.88 16 14 C 0.12 1.87 6.35 -3.49 -0.02 1.85 16 15 C -0.14 -1.88 5.23 -26.39 -0.14 -2.02 16 16 C -0.14 -1.29 1.86 -90.58 -0.17 -1.45 16 17 C 0.39 3.05 9.01 37.16 0.33 3.39 16 18 O -0.71 -11.80 14.55 -57.73 -0.84 -12.64 16 19 O -0.74 -13.73 17.78 -57.73 -1.03 -14.76 16 20 C -0.12 -1.03 5.36 -26.61 -0.14 -1.17 16 21 C 0.13 1.63 6.44 -3.71 -0.02 1.61 16 22 H 0.15 3.23 7.74 -52.49 -0.41 2.82 16 23 H 0.16 2.07 8.06 -52.48 -0.42 1.64 16 24 H 0.07 0.93 8.14 -51.93 -0.42 0.51 16 25 H 0.08 1.37 6.36 -51.93 -0.33 1.04 16 26 H 0.08 1.23 8.14 -51.93 -0.42 0.81 16 27 H 0.11 1.62 5.85 -51.93 -0.30 1.32 16 28 H 0.12 1.08 8.03 -51.93 -0.42 0.66 16 29 H 0.14 0.85 8.14 -51.93 -0.42 0.42 16 30 H 0.14 0.44 8.14 -51.93 -0.42 0.01 16 31 H 0.32 4.98 8.90 45.56 0.41 5.39 16 32 H 0.32 5.34 8.90 45.56 0.41 5.74 16 33 H 0.10 1.05 8.14 -51.93 -0.42 0.62 16 34 H 0.09 0.40 8.14 -51.93 -0.42 -0.02 16 35 H 0.11 1.52 7.00 -51.93 -0.36 1.16 16 36 H 0.07 0.69 8.14 -51.93 -0.42 0.26 16 LS Contribution 329.48 15.07 4.97 4.97 Total: -1.00 -43.68 329.48 -6.89 -50.57 By element: Atomic # 1 Polarization: 26.78 SS G_CDS: -4.39 Total: 22.39 kcal Atomic # 6 Polarization: 30.46 SS G_CDS: -1.74 Total: 28.71 kcal Atomic # 7 Polarization: -19.22 SS G_CDS: -0.61 Total: -19.83 kcal Atomic # 8 Polarization: -81.09 SS G_CDS: -2.82 Total: -83.91 kcal Atomic # 35 Polarization: -0.61 SS G_CDS: -2.29 Total: -2.91 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -43.68 -6.89 -50.57 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. REAL300009850780.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 12.313 kcal (2) G-P(sol) polarization free energy of solvation -43.678 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -31.365 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.892 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.570 kcal (6) G-S(sol) free energy of system = (1) + (5) -38.257 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.08 seconds