Wall clock time and date at job start Mon Jan 13 2020 22:08:17 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 1.21924 * 1 3 3 O 1.21923 * 119.99794 * 2 1 4 4 C 1.50701 * 119.99766 * 180.02562 * 2 1 3 5 5 N 1.46498 * 109.47319 * 359.97438 * 4 2 1 6 6 C 1.35467 * 119.46901 * 270.02409 * 5 4 2 7 7 C 1.35820 * 121.21435 * 180.02562 * 6 5 4 8 8 Br 1.89100 * 119.94185 * 179.97438 * 7 6 5 9 9 C 1.39524 * 120.11660 * 359.67794 * 7 6 5 10 10 C 1.39343 * 118.95242 * 0.56671 * 9 7 6 11 11 C 1.47086 * 120.57633 * 179.73190 * 10 9 7 12 12 O 1.21648 * 120.00106 * 259.32891 * 11 10 9 13 13 N 1.34782 * 119.99925 * 79.33487 * 11 10 9 14 14 C 1.47021 * 125.64639 * 354.96583 * 13 11 10 15 15 C 1.54323 * 107.26715 * 178.96496 * 14 13 11 16 16 C 1.55160 * 102.94371 * 337.80141 * 15 14 13 17 17 C 1.53005 * 111.00299 * 153.57794 * 16 15 14 18 Xx 1.57002 * 109.46996 * 181.35383 * 17 16 15 19 18 O 1.41990 * 120.00055 * 150.00038 * 18 17 16 20 19 O 1.42001 * 119.99860 * 330.00143 * 18 17 16 21 20 C 1.47421 * 125.64348 * 174.98915 * 13 11 10 22 21 C 1.34650 * 119.46655 * 89.99979 * 5 4 2 23 22 O 1.21886 * 120.09619 * 359.97438 * 22 5 4 24 23 H 1.08999 * 109.46906 * 239.99527 * 4 2 1 25 24 H 1.09003 * 109.46853 * 120.00288 * 4 2 1 26 25 H 1.08006 * 119.38966 * 0.02562 * 6 5 4 27 26 H 1.08004 * 120.52394 * 180.30155 * 9 7 6 28 27 H 1.08998 * 109.88013 * 298.37654 * 14 13 11 29 28 H 1.08997 * 109.88284 * 59.54694 * 14 13 11 30 29 H 1.09002 * 110.72462 * 96.16556 * 15 14 13 31 30 H 1.09004 * 110.71996 * 219.44322 * 15 14 13 32 31 H 1.08995 * 111.00520 * 277.42950 * 16 15 14 33 32 H 1.08997 * 109.47164 * 301.35002 * 17 16 15 34 33 H 1.08996 * 109.46630 * 61.35432 * 17 16 15 35 34 H 0.96706 * 114.00319 * 179.97438 * 19 18 17 36 35 H 0.96704 * 114.00049 * 180.02562 * 20 18 17 37 36 H 1.08999 * 110.37229 * 322.94271 * 21 13 11 38 37 H 1.09004 * 110.36496 * 85.27200 * 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 1.0207 -2.4186 -0.0005 6 6 0.5877 -2.9251 1.1790 7 6 -0.2941 -3.9573 1.2205 8 35 -0.8741 -4.6368 2.8871 9 6 -0.7775 -4.5131 0.0355 10 6 -0.3320 -4.0002 -1.1811 11 6 -0.8137 -4.5631 -2.4517 12 8 -0.1186 -5.3443 -3.0733 13 7 -2.0253 -4.2132 -2.9275 14 6 -3.0065 -3.3665 -2.2333 15 6 -4.2262 -3.2189 -3.1672 16 6 -3.6308 -3.5235 -4.5673 17 6 -4.7042 -4.0645 -5.5139 18 8 -4.5919 -5.4334 -7.7102 19 8 -2.9369 -3.6479 -7.3615 20 6 -2.5861 -4.6165 -4.2298 21 6 0.5898 -2.9218 -1.1727 22 8 0.9903 -2.4520 -2.2237 23 1 2.5994 -1.3632 0.8893 24 1 2.5994 -1.3624 -0.8906 25 1 0.9504 -2.5003 2.1034 26 1 -1.4826 -5.3309 0.0609 27 1 -3.3098 -3.8399 -1.2995 28 1 -2.5736 -2.3868 -2.0312 29 1 -4.9985 -3.9440 -2.9106 30 1 -4.6208 -2.2035 -3.1287 31 1 -3.1502 -2.6403 -4.9880 32 1 -5.1372 -4.9714 -5.0919 33 1 -5.4851 -3.3152 -5.6436 34 1 -4.1277 -5.5607 -8.5489 35 1 -2.6087 -3.9219 -8.2289 36 1 -1.8039 -4.6409 -4.9886 37 1 -3.0686 -5.5906 -4.1497 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850744.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 22:08:17 Heat of formation + Delta-G solvation = -61.069429 kcal Electronic energy + Delta-G solvation = -28436.638469 eV Core-core repulsion = 23882.031909 eV Total energy + Delta-G solvation = -4554.606560 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 374.039 amu Computer time = 3.05 seconds Orbital eigenvalues (eV) -41.33389 -40.07720 -37.93365 -37.21179 -36.77846 -34.36426 -33.34575 -32.56367 -31.74459 -31.55517 -31.16055 -30.04169 -29.09059 -27.49297 -27.01160 -24.70188 -23.22101 -22.58962 -21.13008 -20.00178 -18.66913 -17.80086 -17.41945 -16.86395 -16.74155 -16.13282 -15.51009 -15.29214 -15.03205 -14.42472 -14.39337 -14.20489 -13.88853 -13.80762 -13.76217 -13.59473 -13.50641 -13.20292 -12.98051 -12.70186 -12.63910 -12.44385 -12.40284 -12.16177 -11.82737 -11.45716 -11.26872 -10.77677 -10.45746 -10.12863 -9.91696 -9.90938 -9.79998 -9.62923 -8.83832 -8.77297 -8.05019 -7.98627 -7.90236 -7.33097 -5.14354 -1.59071 0.67803 1.49046 1.74686 2.36923 2.77508 3.11531 3.36793 3.49088 3.67717 3.72221 3.83939 4.11428 4.41251 4.47463 4.60666 4.65387 4.70282 4.86627 4.91712 5.00503 5.03632 5.29563 5.48694 5.54375 5.57264 5.65007 5.72434 5.82813 5.90516 6.00757 6.08746 6.27750 6.46651 7.18410 7.31393 7.67533 7.85674 8.10947 8.25831 10.11351 10.46598 Molecular weight = 374.04amu Principal moments of inertia in cm(-1) A = 0.009781 B = 0.003502 C = 0.002898 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2861.983313 B = 7994.074391 C = 9660.755136 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 0.492 3.508 3 O -0.679 6.679 4 C 0.007 3.993 5 N -0.441 5.441 6 C 0.231 3.769 7 C -0.237 4.237 8 Br -0.032 7.032 9 C 0.048 3.952 10 C -0.263 4.263 11 C 0.619 3.381 12 O -0.518 6.518 13 N -0.617 5.617 14 C 0.102 3.898 15 C -0.100 4.100 16 C -0.168 4.168 17 C 0.387 3.613 18 O -0.738 6.738 19 O -0.697 6.697 20 C 0.118 3.882 21 C 0.541 3.459 22 O -0.523 6.523 23 H 0.097 0.903 24 H 0.108 0.892 25 H 0.170 0.830 26 H 0.142 0.858 27 H 0.084 0.916 28 H 0.088 0.912 29 H 0.092 0.908 30 H 0.109 0.891 31 H 0.138 0.862 32 H 0.141 0.859 33 H 0.144 0.856 34 H 0.327 0.673 35 H 0.330 0.670 36 H 0.100 0.900 37 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -13.201 -13.115 6.519 19.717 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 -0.593 6.593 2 C 0.325 3.675 3 O -0.593 6.593 4 C -0.116 4.116 5 N -0.144 5.144 6 C 0.091 3.909 7 C -0.321 4.321 8 Br 0.051 6.949 9 C 0.024 3.976 10 C -0.272 4.272 11 C 0.407 3.593 12 O -0.393 6.393 13 N -0.353 5.353 14 C -0.021 4.021 15 C -0.138 4.138 16 C -0.187 4.187 17 C 0.343 3.657 18 O -0.568 6.568 19 O -0.527 6.527 20 C -0.005 4.005 21 C 0.340 3.660 22 O -0.402 6.402 23 H 0.116 0.884 24 H 0.126 0.874 25 H 0.187 0.813 26 H 0.160 0.840 27 H 0.102 0.898 28 H 0.106 0.894 29 H 0.111 0.889 30 H 0.128 0.872 31 H 0.156 0.844 32 H 0.159 0.841 33 H 0.162 0.838 34 H 0.161 0.839 35 H 0.165 0.835 36 H 0.118 0.882 37 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges -13.432 -12.725 7.419 19.935 hybrid contribution 1.037 -0.374 -1.763 2.079 sum -12.395 -13.099 5.656 18.900 Atomic orbital electron populations 1.90675 1.17165 1.89719 1.61708 1.18176 0.86686 0.85500 0.77153 1.90725 1.73908 1.32329 1.62383 1.23930 0.93309 0.89545 1.04783 1.45388 1.35605 1.27710 1.05714 1.22047 0.89092 0.88782 0.90948 1.20398 1.11952 1.07133 0.92646 1.96641 1.89513 1.85990 1.22746 1.21392 0.92620 0.94446 0.89119 1.20486 1.08419 1.04529 0.93725 1.16946 0.78792 0.79769 0.83776 1.90816 1.54935 1.34388 1.59136 1.48286 1.16337 1.51703 1.18953 1.22106 0.87574 0.97170 0.95274 1.22847 0.98483 1.04816 0.87616 1.23702 0.98401 1.03603 0.92979 1.31612 0.86331 1.02304 0.45483 1.93411 1.58187 1.66580 1.38619 1.93427 1.58931 1.62862 1.37458 1.22256 0.96750 0.95214 0.86266 1.16506 0.82680 0.83489 0.83278 1.90943 1.58264 1.61730 1.29302 0.88446 0.87424 0.81268 0.84045 0.89801 0.89383 0.88902 0.87234 0.84418 0.84122 0.83840 0.83930 0.83497 0.88195 0.90468 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 53. 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 -21.96 17.33 -20.23 -0.35 -22.31 16 2 C 0.49 14.90 8.12 36.01 0.29 15.19 16 3 O -0.68 -22.94 18.00 -20.23 -0.36 -23.30 16 4 C 0.01 0.17 5.88 -5.19 -0.03 0.14 16 5 N -0.44 -9.12 2.07 -120.61 -0.25 -9.37 16 6 C 0.23 3.73 9.97 -16.81 -0.17 3.56 16 7 C -0.24 -3.29 6.18 -39.97 -0.25 -3.54 16 8 Br -0.03 -0.35 33.69 -68.01 -2.29 -2.64 16 9 C 0.05 0.67 9.65 -38.69 -0.37 0.30 16 10 C -0.26 -4.74 4.85 -104.51 -0.51 -5.25 16 11 C 0.62 11.17 6.84 -12.67 -0.09 11.08 16 12 O -0.52 -11.10 17.41 5.23 0.09 -11.01 16 13 N -0.62 -8.35 3.33 -171.91 -0.57 -8.92 16 14 C 0.10 0.97 6.47 -3.06 -0.02 0.95 16 15 C -0.10 -0.41 6.42 -24.90 -0.16 -0.57 16 16 C -0.17 -1.17 2.84 -88.46 -0.25 -1.42 16 17 C 0.39 1.82 8.93 37.16 0.33 2.15 16 18 O -0.74 -12.29 17.78 -57.73 -1.03 -13.31 16 19 O -0.70 -11.83 16.89 -57.73 -0.98 -12.81 16 20 C 0.12 1.31 6.36 -2.53 -0.02 1.30 16 21 C 0.54 12.02 7.43 -14.93 -0.11 11.90 16 22 O -0.52 -13.80 16.10 5.02 0.08 -13.72 16 23 H 0.10 1.82 8.00 -51.93 -0.42 1.40 16 24 H 0.11 2.53 7.38 -51.93 -0.38 2.15 16 25 H 0.17 2.27 8.02 -52.48 -0.42 1.85 16 26 H 0.14 1.50 8.06 -52.48 -0.42 1.08 16 27 H 0.08 0.64 8.14 -51.93 -0.42 0.21 16 28 H 0.09 1.12 8.14 -51.93 -0.42 0.70 16 29 H 0.09 0.05 8.04 -51.93 -0.42 -0.37 16 30 H 0.11 0.29 8.14 -51.93 -0.42 -0.13 16 31 H 0.14 1.32 7.89 -51.93 -0.41 0.91 16 32 H 0.14 0.15 8.10 -51.93 -0.42 -0.27 16 33 H 0.14 0.02 8.14 -51.93 -0.42 -0.40 16 34 H 0.33 4.95 8.90 45.56 0.41 5.36 16 35 H 0.33 5.14 8.90 45.56 0.41 5.54 16 36 H 0.10 1.52 8.09 -51.93 -0.42 1.10 16 37 H 0.08 0.68 8.00 -51.93 -0.42 0.26 16 LS Contribution 354.48 15.07 5.34 5.34 Total: -1.00 -50.61 354.48 -6.27 -56.88 By element: Atomic # 1 Polarization: 23.99 SS G_CDS: -4.61 Total: 19.38 kcal Atomic # 6 Polarization: 37.15 SS G_CDS: -1.35 Total: 35.80 kcal Atomic # 7 Polarization: -17.47 SS G_CDS: -0.82 Total: -18.29 kcal Atomic # 8 Polarization: -93.93 SS G_CDS: -2.54 Total: -96.47 kcal Atomic # 35 Polarization: -0.35 SS G_CDS: -2.29 Total: -2.64 kcal Total LS contribution 5.34 Total: 5.34 kcal Total: -50.61 -6.27 -56.88 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. REAL300009850744.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 -4.192 kcal (2) G-P(sol) polarization free energy of solvation -50.612 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -54.803 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.266 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.878 kcal (6) G-S(sol) free energy of system = (1) + (5) -61.069 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.05 seconds