Wall clock time and date at job start Fri Jan 17 2020 01:27:08 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= 0 * 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 1.21920 * 120.00215 * 2 1 4 4 C 1.50699 * 119.99393 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.46784 * 197.11573 * 4 2 1 6 6 H 1.00906 * 109.46750 * 186.16027 * 5 4 2 7 7 H 1.00893 * 109.47216 * 306.16795 * 5 4 2 8 8 C 1.46901 * 109.46856 * 66.17017 * 5 4 2 9 9 C 1.50703 * 109.46828 * 179.19324 * 8 5 4 10 10 C 1.37949 * 120.06125 * 100.21918 * 9 8 5 11 11 C 1.38392 * 120.12218 * 179.72126 * 10 9 8 12 12 C 1.38345 * 120.24216 * 0.55167 * 11 10 9 13 13 C 1.37995 * 120.12434 * 359.72844 * 12 11 10 14 14 C 1.39367 * 119.87607 * 359.97438 * 13 12 11 15 Xx 1.57003 * 120.12351 * 180.02562 * 14 13 12 16 15 O 1.41996 * 119.99803 * 187.72111 * 15 14 13 17 16 O 1.41997 * 119.99866 * 7.71826 * 15 14 13 18 17 C 1.50698 * 109.47140 * 77.11885 * 4 2 1 19 18 C 1.38214 * 119.99819 * 79.97931 * 18 4 2 20 19 C 1.38263 * 120.02194 * 180.02562 * 19 18 4 21 20 C 1.38191 * 120.01035 * 0.02562 * 20 19 18 22 21 C 1.38349 * 119.98882 * 359.97438 * 21 20 19 23 22 Br 1.89103 * 120.00849 * 180.02562 * 22 21 20 24 23 C 1.38244 * 119.99327 * 259.99507 * 18 4 2 25 24 H 1.09001 * 109.47416 * 317.11556 * 4 2 1 26 25 H 1.08996 * 109.47303 * 299.18964 * 8 5 4 27 26 H 1.08995 * 109.47397 * 59.19397 * 8 5 4 28 27 H 1.08006 * 119.94291 * 359.97438 * 10 9 8 29 28 H 1.08000 * 119.88162 * 180.27885 * 11 10 9 30 29 H 1.07998 * 119.93936 * 179.74639 * 12 11 10 31 30 H 1.07998 * 120.06253 * 179.97438 * 13 12 11 32 31 H 0.96701 * 113.99801 * 185.02851 * 16 15 14 33 32 H 0.96693 * 113.99826 * 179.97438 * 17 15 14 34 33 H 1.08008 * 119.98820 * 0.02562 * 19 18 4 35 34 H 1.08002 * 119.99030 * 180.02562 * 20 19 18 36 35 H 1.07995 * 120.00454 * 179.97438 * 21 20 19 37 36 H 1.08001 * 120.00189 * 359.70335 * 24 18 4 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 -0.0006 5 7 3.3638 -1.0676 0.4071 6 1 3.8932 -1.9211 0.3097 7 1 3.7683 -0.3522 -0.1781 8 6 3.3951 -0.6294 1.8089 9 6 4.8237 -0.4048 2.2331 10 6 5.3400 0.8738 2.2725 11 6 6.6499 1.0821 2.6674 12 6 7.4521 0.0095 3.0137 13 6 6.9478 -1.2743 2.9724 14 6 5.6275 -1.4893 2.5814 15 8 3.7607 -3.1817 1.9804 16 8 5.8100 -4.0321 3.0416 17 6 1.9494 -1.8979 -1.3859 18 6 2.8224 -1.4329 -2.3512 19 6 2.8011 -1.9760 -3.6225 20 6 1.9066 -2.9839 -3.9287 21 6 1.0326 -3.4497 -2.9627 22 35 -0.1912 -4.8294 -3.3809 23 6 1.0547 -2.9067 -1.6910 24 1 1.5021 -1.9966 0.6984 25 1 2.8353 0.3001 1.9116 26 1 2.9452 -1.3962 2.4395 27 1 4.7195 1.7144 1.9985 28 1 7.0487 2.0852 2.7011 29 1 8.4749 0.1773 3.3172 30 1 7.5751 -2.1109 3.2426 31 1 3.4575 -4.0962 2.0635 32 1 5.3704 -4.8902 2.9687 33 1 3.5214 -0.6449 -2.1124 34 1 3.4838 -1.6125 -4.3764 35 1 1.8898 -3.4078 -4.9219 36 1 0.3757 -3.2731 -0.9354 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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=0 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 REAL300018671842.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:27:08 Heat of formation + Delta-G solvation = 124.053288 kcal Electronic energy + Delta-G solvation = -25041.986628 eV Core-core repulsion = 21083.627485 eV Total energy + Delta-G solvation = -3958.359143 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 352.037 amu Computer time = 1.44 seconds Orbital eigenvalues (eV) -42.77204 -41.27282 -39.81533 -38.39103 -34.73300 -34.51829 -33.54671 -33.36170 -32.90442 -32.84173 -32.52394 -30.38422 -28.59700 -27.38450 -24.61099 -23.97790 -23.42908 -22.98719 -21.07815 -19.60302 -19.33829 -18.19096 -17.76529 -17.45505 -17.30344 -16.60793 -16.51635 -16.30070 -16.06824 -15.53845 -15.40138 -15.32086 -15.15437 -14.96215 -14.68499 -14.61902 -14.35033 -14.27964 -13.81591 -13.59411 -13.35500 -12.55283 -12.40411 -11.96896 -11.76143 -11.43442 -11.37525 -11.31872 -11.27775 -10.42380 -10.35772 -9.89207 -9.85649 -9.68892 -9.28416 -6.75192 -3.59721 -1.33631 -1.05826 -0.20373 0.01960 0.55561 0.82220 1.37689 1.93804 2.29753 2.30748 2.60827 2.73839 2.79834 2.94680 3.00688 3.02532 3.20649 3.32801 3.48460 3.66669 3.72666 3.77746 3.81141 3.96466 3.96810 4.01592 4.09003 4.15392 4.19890 4.24264 4.28126 4.43205 4.45645 4.65394 4.99107 5.02621 5.09870 5.52414 6.04807 6.36389 8.27580 8.55578 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.626 6.626 2 C 0.500 3.500 3 O -0.669 6.669 4 C 0.001 3.999 5 N -0.472 5.472 6 H 0.420 0.580 7 H 0.416 0.584 8 C 0.049 3.951 9 C -0.127 4.127 10 C -0.049 4.049 11 C -0.104 4.104 12 C -0.051 4.051 13 C -0.112 4.112 14 C 0.321 3.679 15 O -0.725 6.725 16 O -0.607 6.607 17 C -0.089 4.089 18 C -0.108 4.108 19 C -0.103 4.103 20 C -0.082 4.082 21 C -0.084 4.084 22 Br -0.037 7.037 23 C -0.057 4.057 24 H 0.141 0.859 25 H 0.154 0.846 26 H 0.158 0.842 27 H 0.183 0.817 28 H 0.168 0.832 29 H 0.174 0.826 30 H 0.180 0.820 31 H 0.344 0.656 32 H 0.349 0.651 33 H 0.126 0.874 34 H 0.140 0.860 35 H 0.139 0.861 36 H 0.141 0.859 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.566 0.141 3.338 15.921 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 -0.534 6.534 2 C 0.329 3.671 3 O -0.585 6.585 4 C -0.105 4.105 5 N 0.032 4.968 6 H 0.256 0.744 7 H 0.249 0.751 8 C -0.073 4.073 9 C -0.128 4.128 10 C -0.067 4.067 11 C -0.122 4.122 12 C -0.068 4.068 13 C -0.130 4.130 14 C 0.309 3.691 15 O -0.557 6.557 16 O -0.436 6.436 17 C -0.091 4.091 18 C -0.127 4.127 19 C -0.122 4.122 20 C -0.102 4.102 21 C -0.164 4.164 22 Br 0.049 6.951 23 C -0.077 4.077 24 H 0.158 0.842 25 H 0.172 0.828 26 H 0.175 0.825 27 H 0.200 0.800 28 H 0.185 0.815 29 H 0.191 0.809 30 H 0.197 0.803 31 H 0.182 0.818 32 H 0.186 0.814 33 H 0.143 0.857 34 H 0.158 0.842 35 H 0.157 0.843 36 H 0.159 0.841 Dipole moment (debyes) X Y Z Total from point charges 15.120 1.330 3.369 15.548 hybrid contribution -0.098 -2.216 -0.103 2.220 sum 15.022 -0.885 3.266 15.398 Atomic orbital electron populations 1.90904 1.15818 1.87715 1.59006 1.17858 0.87053 0.83935 0.78256 1.90796 1.73105 1.31297 1.63348 1.24113 0.79996 1.10204 0.96154 1.44087 1.17808 1.19717 1.15163 0.74382 0.75128 1.22490 0.93889 1.09228 0.81670 1.20377 0.97241 0.88389 1.06793 1.21761 0.96374 0.92581 0.96026 1.21923 0.93086 1.01649 0.95532 1.21638 1.01802 0.86926 0.96464 1.21896 0.92390 0.98983 0.99698 1.29020 0.87217 0.49581 1.03241 1.93078 1.46102 1.28123 1.88357 1.93434 1.37437 1.26135 1.86626 1.19238 0.98928 0.97153 0.93788 1.21010 0.99133 0.98858 0.93710 1.21127 0.98797 0.95915 0.96347 1.21278 0.93766 0.96103 0.99022 1.21838 0.99073 0.98999 0.96466 1.96817 1.57953 1.46073 1.94282 1.20911 0.97149 0.93965 0.95706 0.84171 0.82849 0.82469 0.80022 0.81472 0.80855 0.80301 0.81785 0.81376 0.85661 0.84240 0.84290 0.84107 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 28. 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 -0.63 -9.25 18.00 -20.23 -0.36 -9.62 16 2 C 0.50 4.20 6.52 36.00 0.23 4.43 16 3 O -0.67 -6.26 15.68 -20.23 -0.32 -6.58 16 4 C 0.00 0.00 2.52 -70.02 -0.18 -0.18 16 5 N -0.47 2.38 1.04 -110.46 -0.12 2.27 16 6 H 0.42 -2.67 6.49 -39.29 -0.25 -2.93 16 7 H 0.42 -2.74 6.54 -39.30 -0.26 -3.00 16 8 C 0.05 -0.25 4.29 -4.97 -0.02 -0.27 16 9 C -0.13 0.92 5.38 -104.29 -0.56 0.36 16 10 C -0.05 0.45 9.66 -39.63 -0.38 0.07 16 11 C -0.10 1.07 10.04 -39.49 -0.40 0.67 16 12 C -0.05 0.50 10.03 -39.63 -0.40 0.11 16 13 C -0.11 0.84 9.76 -39.25 -0.38 0.45 16 14 C 0.32 -1.79 9.73 -38.72 -0.38 -2.16 16 15 O -0.72 1.21 12.10 -57.73 -0.70 0.51 16 16 O -0.61 -0.80 17.27 -57.73 -1.00 -1.80 16 17 C -0.09 -0.08 4.82 -104.63 -0.50 -0.59 16 18 C -0.11 0.09 9.30 -39.58 -0.37 -0.28 16 19 C -0.10 0.09 10.05 -39.59 -0.40 -0.31 16 20 C -0.08 -0.03 9.79 -39.56 -0.39 -0.42 16 21 C -0.08 -0.16 6.22 -39.52 -0.25 -0.41 16 22 Br -0.04 -0.08 33.70 -68.01 -2.29 -2.37 16 23 C -0.06 -0.12 9.41 -39.56 -0.37 -0.49 16 24 H 0.14 0.02 7.92 -51.93 -0.41 -0.40 16 25 H 0.15 -0.55 6.26 -51.93 -0.32 -0.87 16 26 H 0.16 -0.61 6.08 -51.93 -0.32 -0.92 16 27 H 0.18 -1.80 8.03 -52.48 -0.42 -2.22 16 28 H 0.17 -2.04 8.06 -52.49 -0.42 -2.46 16 29 H 0.17 -2.13 8.06 -52.49 -0.42 -2.56 16 30 H 0.18 -1.28 7.80 -52.49 -0.41 -1.69 16 31 H 0.34 -0.66 8.91 45.56 0.41 -0.25 16 32 H 0.35 -0.26 8.91 45.56 0.41 0.14 16 33 H 0.13 -0.47 6.77 -52.48 -0.36 -0.83 16 34 H 0.14 -0.48 8.06 -52.49 -0.42 -0.90 16 35 H 0.14 -0.16 8.06 -52.49 -0.42 -0.58 16 36 H 0.14 0.26 8.04 -52.49 -0.42 -0.16 16 LS Contribution 329.29 15.07 4.96 4.96 Total: 0.00 -22.65 329.29 -8.61 -31.25 By element: Atomic # 1 Polarization: -15.57 SS G_CDS: -4.05 Total: -19.62 kcal Atomic # 6 Polarization: 5.73 SS G_CDS: -4.74 Total: 0.99 kcal Atomic # 7 Polarization: 2.38 SS G_CDS: -0.12 Total: 2.27 kcal Atomic # 8 Polarization: -15.11 SS G_CDS: -2.38 Total: -17.49 kcal Atomic # 35 Polarization: -0.08 SS G_CDS: -2.29 Total: -2.37 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -22.65 -8.61 -31.25 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. REAL300018671842.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 155.308 kcal (2) G-P(sol) polarization free energy of solvation -22.645 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 132.663 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.610 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -31.255 kcal (6) G-S(sol) free energy of system = (1) + (5) 124.053 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.44 seconds