Wall clock time and date at job start Mon Jan 13 2020 20:58:05 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 1.21533 * 1 3 3 N 1.34774 * 119.99997 * 2 1 4 4 C 1.39844 * 120.00412 * 5.29405 * 3 2 1 5 5 C 1.38922 * 120.01264 * 213.35763 * 4 3 2 6 6 C 1.38294 * 120.15048 * 180.02562 * 5 4 3 7 7 Br 1.89105 * 119.91162 * 179.97438 * 6 5 4 8 8 C 1.38153 * 120.17533 * 359.74697 * 6 5 4 9 9 C 1.39335 * 120.01583 * 0.50918 * 8 6 5 10 10 C 1.48487 * 120.07589 * 179.76842 * 9 8 6 11 11 N 1.32847 * 126.66038 * 179.40406 * 10 9 8 12 12 N 1.28937 * 107.55097 * 179.86983 * 11 10 9 13 13 N 1.28736 * 109.10475 * 0.40519 * 12 11 10 14 14 N 1.28927 * 109.11026 * 359.74751 * 13 12 11 15 15 C 1.38733 * 120.00658 * 33.37499 * 4 3 2 16 16 C 1.48052 * 119.99852 * 180.02562 * 2 1 3 17 17 C 1.39552 * 120.02158 * 179.72726 * 16 2 1 18 18 C 1.37871 * 119.97337 * 179.71531 * 17 16 2 19 19 C 1.39349 * 120.02365 * 0.55409 * 18 17 16 20 Xx 1.57004 * 119.97590 * 179.70141 * 19 18 17 21 20 O 1.42004 * 119.99647 * 180.02562 * 20 19 18 22 21 O 1.41997 * 119.99915 * 0.02562 * 20 19 18 23 22 C 1.39350 * 120.04834 * 359.72070 * 19 18 17 24 23 C 1.37863 * 120.02223 * 359.97438 * 23 19 18 25 24 H 0.97000 * 119.99917 * 185.28439 * 3 2 1 26 25 H 1.07995 * 119.92146 * 359.97438 * 5 4 3 27 26 H 1.07999 * 119.98711 * 180.27742 * 8 6 5 28 27 H 1.07994 * 120.08760 * 359.96126 * 15 4 3 29 28 H 1.08000 * 120.01592 * 359.97438 * 17 16 2 30 29 H 1.08000 * 119.99113 * 180.25053 * 18 17 16 31 30 H 0.96700 * 113.99763 * 179.97438 * 21 20 19 32 31 H 0.96705 * 113.99816 * 180.02562 * 22 20 19 33 32 H 1.07994 * 119.98480 * 180.02562 * 23 19 18 34 33 H 1.08002 * 120.01126 * 179.97438 * 24 23 19 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 1.2153 0.0000 0.0000 3 7 1.8892 1.1672 0.0000 4 6 1.1945 2.3757 0.1117 5 6 1.6648 3.5101 -0.5377 6 6 0.9804 4.7069 -0.4287 7 35 1.6271 6.2471 -1.3151 8 6 -0.1770 4.7791 0.3221 9 6 -0.6522 3.6470 0.9808 10 6 -1.8933 3.7243 1.7924 11 7 -2.4664 2.7302 2.4619 12 7 -3.5187 3.2044 3.0366 13 7 -3.6309 4.4535 2.7459 14 7 -2.6493 4.7996 1.9851 15 6 0.0357 2.4422 0.8715 16 6 1.9556 -1.2822 -0.0006 17 6 3.3511 -1.2828 -0.0063 18 6 4.0394 -2.4773 -0.0009 19 6 3.3421 -3.6838 -0.0014 20 8 3.4171 -6.2733 -0.0033 21 8 5.5471 -5.0435 -0.0021 22 6 1.9487 -3.6844 -0.0014 23 6 1.2584 -2.4910 -0.0005 24 1 2.8561 1.1689 -0.0774 25 1 2.5674 3.4575 -1.1284 26 1 -0.7115 5.7142 0.4015 27 1 -0.3317 1.5613 1.3769 28 1 3.8917 -0.3478 -0.0108 29 1 5.1194 -2.4781 -0.0013 30 1 3.9854 -7.0556 -0.0043 31 1 5.9405 -5.9270 -0.0031 32 1 1.4093 -4.6200 -0.0014 33 1 0.1784 -2.4917 -0.0009 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300019972900.mol2 34 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 20:58:05 Heat of formation + Delta-G solvation = 198.166872 kcal Electronic energy + Delta-G solvation = -25459.052542 eV Core-core repulsion = 21189.863072 eV Total energy + Delta-G solvation = -4269.189471 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 375.010 amu Computer time = 2.19 seconds Orbital eigenvalues (eV) -41.36128 -41.16646 -39.73212 -38.30310 -35.31906 -32.56666 -32.47626 -32.35044 -32.03217 -31.74851 -30.82851 -30.43346 -28.80503 -28.42408 -24.74470 -23.76167 -23.27205 -22.48591 -21.02696 -20.19379 -20.09355 -18.81663 -17.29748 -16.49281 -15.96116 -15.80938 -15.75016 -15.62397 -14.92897 -14.74810 -14.63266 -14.42990 -14.29600 -14.19115 -13.94914 -13.82139 -13.37941 -13.06502 -12.30260 -12.24721 -11.72821 -11.60295 -11.09361 -10.58175 -10.52839 -10.41125 -10.38141 -10.31509 -10.24550 -10.21328 -10.15853 -9.24854 -9.14450 -9.08338 -8.57885 -8.55660 -8.20010 -7.43426 -5.59894 -2.40446 -0.43956 0.05921 1.21729 1.27067 1.63911 1.99824 2.45768 2.82227 3.43239 3.55799 3.63394 3.73133 3.91506 4.00192 4.36025 4.53765 4.65028 4.77086 4.85738 4.90062 5.05277 5.14631 5.23973 5.30429 5.34305 5.41454 5.62115 5.66632 6.12106 6.21433 6.27617 6.63924 6.93548 6.97271 7.17266 7.34805 7.35510 7.62933 7.75871 7.78172 8.35092 11.12538 Molecular weight = 375.01amu Principal moments of inertia in cm(-1) A = 0.009461 B = 0.002609 C = 0.002080 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2958.666177 B =10727.870269 C =13456.053468 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.483 6.483 2 C 0.555 3.445 3 N -0.660 5.660 4 C 0.140 3.860 5 C -0.129 4.129 6 C -0.070 4.070 7 Br -0.055 7.055 8 C -0.082 4.082 9 C 0.075 3.925 10 C 0.075 3.925 11 N -0.361 5.361 12 N -0.187 5.187 13 N -0.187 5.187 14 N -0.365 5.365 15 C -0.086 4.086 16 C -0.118 4.118 17 C -0.045 4.045 18 C -0.113 4.113 19 C 0.339 3.661 20 O -0.663 6.663 21 O -0.670 6.670 22 C -0.111 4.111 23 C -0.013 4.013 24 H 0.409 0.591 25 H 0.132 0.868 26 H 0.143 0.857 27 H 0.150 0.850 28 H 0.169 0.831 29 H 0.180 0.820 30 H 0.335 0.665 31 H 0.335 0.665 32 H 0.181 0.819 33 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.457 -4.685 -10.154 21.581 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 -0.355 6.355 2 C 0.341 3.659 3 N -0.306 5.306 4 C 0.046 3.954 5 C -0.152 4.152 6 C -0.150 4.150 7 Br 0.031 6.969 8 C -0.105 4.105 9 C 0.070 3.930 10 C -0.202 4.202 11 N -0.227 5.227 12 N -0.178 5.178 13 N -0.177 5.177 14 N -0.231 5.231 15 C -0.109 4.109 16 C -0.121 4.121 17 C -0.064 4.064 18 C -0.131 4.131 19 C 0.328 3.672 20 O -0.492 6.492 21 O -0.500 6.500 22 C -0.129 4.129 23 C -0.032 4.032 24 H 0.246 0.754 25 H 0.150 0.850 26 H 0.161 0.839 27 H 0.167 0.833 28 H 0.186 0.814 29 H 0.197 0.803 30 H 0.171 0.829 31 H 0.170 0.830 32 H 0.198 0.802 33 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 16.080 -2.808 -9.824 19.051 hybrid contribution 2.300 -2.405 -0.309 3.342 sum 18.379 -5.212 -10.133 21.625 Atomic orbital electron populations 1.90975 1.12513 1.86512 1.45536 1.17944 0.87408 0.82873 0.77646 1.43139 1.10487 1.04067 1.72935 1.17225 0.95030 0.84487 0.98650 1.20545 1.01929 0.90943 1.01802 1.21211 0.98669 0.92142 1.02989 1.96655 1.87328 1.35833 1.77115 1.21206 0.94069 0.99782 0.95422 1.17377 0.90754 0.91792 0.93069 1.23545 0.99696 0.90198 1.06795 1.74903 1.06050 1.29235 1.12481 1.77975 1.13316 1.04924 1.21607 1.77961 1.17944 1.08393 1.13445 1.74878 1.03661 1.27773 1.16794 1.21288 0.93770 0.98915 0.96920 1.20412 0.93690 0.94839 1.03175 1.21384 0.92339 0.95600 0.97059 1.21531 1.05105 0.85410 1.01024 1.28819 0.80455 0.55250 1.02665 1.93493 1.29164 1.26568 1.99984 1.93484 1.31950 1.24539 1.99984 1.21675 0.89415 1.01134 1.00677 1.21448 1.01909 0.86249 0.93576 0.75400 0.85002 0.83917 0.83272 0.81415 0.80333 0.82947 0.83034 0.80193 0.79953 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 -0.48 -7.31 14.02 5.34 0.07 -7.23 16 2 C 0.56 5.64 7.51 -12.24 -0.09 5.55 16 3 N -0.66 -5.90 5.28 -10.69 -0.06 -5.96 16 4 C 0.14 1.88 6.27 -83.77 -0.53 1.35 16 5 C -0.13 -1.59 9.69 -39.31 -0.38 -1.97 16 6 C -0.07 -1.03 6.22 -39.59 -0.25 -1.28 16 7 Br -0.05 -0.68 33.69 -68.01 -2.29 -2.97 16 8 C -0.08 -1.52 9.43 -39.20 -0.37 -1.89 16 9 C 0.08 1.62 5.87 -104.92 -0.62 1.00 16 10 C 0.07 2.04 7.93 -156.43 -1.24 0.80 16 11 N -0.36 -10.58 12.15 32.14 0.39 -10.19 16 12 N -0.19 -5.77 13.46 60.35 0.81 -4.96 16 13 N -0.19 -5.74 13.45 60.35 0.81 -4.92 16 14 N -0.37 -10.64 12.15 32.14 0.39 -10.24 16 15 C -0.09 -1.59 8.30 -39.06 -0.32 -1.92 16 16 C -0.12 -0.74 5.88 -104.89 -0.62 -1.36 16 17 C -0.05 -0.16 9.53 -39.23 -0.37 -0.53 16 18 C -0.11 -0.57 9.74 -39.30 -0.38 -0.96 16 19 C 0.34 2.74 9.79 -38.75 -0.38 2.36 16 20 O -0.66 -9.63 17.23 -57.73 -0.99 -10.63 16 21 O -0.67 -9.53 17.23 -57.73 -0.99 -10.52 16 22 C -0.11 -0.71 9.74 -39.31 -0.38 -1.09 16 23 C -0.01 -0.08 9.58 -39.23 -0.38 -0.46 16 24 H 0.41 1.71 6.86 -40.82 -0.28 1.43 16 25 H 0.13 1.16 8.06 -52.49 -0.42 0.73 16 26 H 0.14 2.75 7.88 -52.49 -0.41 2.34 16 27 H 0.15 3.03 6.23 -52.49 -0.33 2.70 16 28 H 0.17 -0.01 6.40 -52.49 -0.34 -0.35 16 29 H 0.18 0.79 7.75 -52.49 -0.41 0.38 16 30 H 0.34 3.93 8.90 45.56 0.41 4.33 16 31 H 0.33 3.86 8.90 45.56 0.41 4.27 16 32 H 0.18 1.10 7.75 -52.49 -0.41 0.69 16 33 H 0.18 1.05 7.64 -52.49 -0.40 0.65 16 LS Contribution 330.52 15.07 4.98 4.98 Total: -1.00 -40.48 330.52 -5.37 -45.84 By element: Atomic # 1 Polarization: 19.36 SS G_CDS: -2.18 Total: 17.18 kcal Atomic # 6 Polarization: 5.92 SS G_CDS: -6.31 Total: -0.38 kcal Atomic # 7 Polarization: -38.62 SS G_CDS: 2.35 Total: -36.27 kcal Atomic # 8 Polarization: -26.47 SS G_CDS: -1.91 Total: -28.38 kcal Atomic # 35 Polarization: -0.68 SS G_CDS: -2.29 Total: -2.97 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -40.48 -5.37 -45.84 kcal The number of atoms in the molecule is 33 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. REAL300019972900.mol2 34 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 244.009 kcal (2) G-P(sol) polarization free energy of solvation -40.477 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 203.532 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.365 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.843 kcal (6) G-S(sol) free energy of system = (1) + (5) 198.167 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.19 seconds