Wall clock time and date at job start Thu Jan 16 2020 23:42:30 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 1.21925 * 119.99782 * 2 1 4 4 C 1.50698 * 120.00018 * 179.97438 * 2 1 3 5 5 N 1.46902 * 109.46956 * 29.99939 * 4 2 1 6 6 H 1.00901 * 109.47186 * 304.99962 * 5 4 2 7 7 H 1.00902 * 109.46701 * 184.99951 * 5 4 2 8 8 C 1.46901 * 109.46784 * 65.00414 * 5 4 2 9 9 C 1.50701 * 109.46921 * 179.97438 * 8 5 4 10 10 C 1.38363 * 119.87913 * 269.72394 * 9 8 5 11 11 C 1.37980 * 120.12267 * 179.76817 * 10 9 8 12 12 C 1.39386 * 119.87480 * 0.52534 * 11 10 9 13 Xx 1.56997 * 120.12181 * 179.70578 * 12 11 10 14 13 O 1.42002 * 119.99973 * 180.02562 * 13 12 11 15 14 O 1.41998 * 119.99850 * 0.02562 * 13 12 11 16 15 C 1.39394 * 119.75757 * 359.72940 * 12 11 10 17 16 C 1.37974 * 119.87732 * 359.97438 * 16 12 11 18 17 C 1.50708 * 109.46939 * 270.00337 * 4 2 1 19 18 C 1.38234 * 119.99069 * 79.72532 * 18 4 2 20 19 C 1.38213 * 120.01217 * 179.72498 * 19 18 4 21 20 C 1.38329 * 119.98891 * 0.54845 * 20 19 18 22 21 Br 1.89092 * 120.01488 * 179.70506 * 21 20 19 23 22 C 1.38327 * 119.97713 * 359.72313 * 21 20 19 24 23 C 1.38222 * 119.98919 * 0.02562 * 23 21 20 25 24 H 1.09000 * 109.47344 * 150.00609 * 4 2 1 26 25 H 1.09002 * 109.47401 * 59.99682 * 8 5 4 27 26 H 1.09001 * 109.46874 * 299.99694 * 8 5 4 28 27 H 1.08002 * 119.93846 * 0.02562 * 10 9 8 29 28 H 1.07998 * 120.06028 * 180.23421 * 11 10 9 30 29 H 0.96705 * 113.99552 * 179.97438 * 14 13 12 31 30 H 0.96705 * 113.99871 * 179.97438 * 15 13 12 32 31 H 1.08005 * 120.06034 * 180.02562 * 16 12 11 33 32 H 1.07995 * 119.93903 * 180.02562 * 17 16 12 34 33 H 1.08005 * 119.99197 * 359.97438 * 19 18 4 35 34 H 1.08004 * 120.01175 * 180.25216 * 20 19 18 36 35 H 1.08000 * 120.00911 * 179.97438 * 23 21 20 37 36 H 1.08000 * 119.99477 * 179.97438 * 24 23 21 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 1.1788 -2.3292 -0.6915 6 1 0.2660 -2.3914 -0.2660 7 1 1.6448 -3.2212 -0.6198 8 6 1.0355 -1.9638 -2.1071 9 6 0.2216 -3.0147 -2.8172 10 6 0.8540 -4.0962 -3.4044 11 6 0.1133 -5.0637 -4.0517 12 6 -1.2737 -4.9445 -4.1229 13 8 -3.5343 -5.9140 -4.9353 14 8 -1.4756 -7.1522 -5.4628 15 6 -1.9051 -3.8501 -3.5341 16 6 -1.1550 -2.8916 -2.8840 17 6 2.2238 -1.7395 1.4217 18 6 1.2180 -2.3533 2.1445 19 6 1.4496 -2.7570 3.4460 20 6 2.6845 -2.5365 4.0289 21 35 2.9994 -3.0811 5.8122 22 6 3.6889 -1.9172 3.3071 23 6 3.4580 -1.5185 2.0039 24 1 2.9252 -1.1750 -0.5132 25 1 2.0217 -1.8965 -2.5666 26 1 0.5322 -1.0001 -2.1844 27 1 1.9291 -4.1853 -3.3524 28 1 0.6076 -5.9094 -4.5064 29 1 -3.9690 -6.6349 -5.4113 30 1 -2.0797 -7.7717 -5.8947 31 1 -2.9795 -3.7530 -3.5859 32 1 -1.6432 -2.0436 -2.4272 33 1 0.2523 -2.5211 1.6909 34 1 0.6650 -3.2403 4.0094 35 1 4.6531 -1.7444 3.7618 36 1 4.2420 -1.0346 1.4404 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 REAL300018282426.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:42:30 Heat of formation + Delta-G solvation = 123.916103 kcal Electronic energy + Delta-G solvation = -23938.387657 eV Core-core repulsion = 19980.022566 eV Total energy + Delta-G solvation = -3958.365091 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 = 2.31 seconds Orbital eigenvalues (eV) -43.13331 -41.35179 -40.00959 -38.63079 -34.80176 -34.71352 -33.42262 -33.33466 -33.11935 -32.63215 -32.49422 -31.19191 -28.22172 -27.49372 -24.96038 -24.31477 -23.63552 -22.97425 -21.46974 -19.96335 -19.67491 -18.29522 -17.82916 -17.42875 -17.11763 -16.91377 -16.78248 -16.54581 -15.78756 -15.73865 -15.67509 -15.45426 -15.15371 -15.07832 -14.92837 -14.81457 -14.51785 -14.32559 -14.26968 -13.91160 -13.27556 -12.75907 -12.63711 -12.16912 -11.48613 -11.45124 -11.33639 -11.29168 -11.27008 -10.43735 -10.32465 -10.10208 -10.05990 -9.89457 -9.47233 -6.43126 -3.29952 -1.38312 -0.97648 -0.51352 -0.10202 0.34083 0.39556 1.32743 1.79902 2.00556 2.21979 2.34558 2.48379 2.56118 2.66735 2.80694 2.84105 2.91801 3.14231 3.35196 3.42628 3.50938 3.59191 3.61894 3.72093 3.80149 3.82163 3.86306 3.91983 4.04925 4.07969 4.22893 4.30673 4.40319 4.52352 4.69433 4.84102 4.90777 5.32729 6.32561 6.51264 8.08909 8.33077 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.660 6.660 2 C 0.497 3.503 3 O -0.625 6.625 4 C -0.008 4.008 5 N -0.485 5.485 6 H 0.429 0.571 7 H 0.413 0.587 8 C 0.047 3.953 9 C -0.144 4.144 10 C -0.054 4.054 11 C -0.109 4.109 12 C 0.328 3.672 13 O -0.645 6.645 14 O -0.653 6.653 15 C -0.106 4.106 16 C -0.045 4.045 17 C -0.093 4.093 18 C -0.111 4.111 19 C -0.082 4.082 20 C -0.081 4.081 21 Br -0.037 7.037 22 C -0.083 4.083 23 C -0.081 4.081 24 H 0.143 0.857 25 H 0.142 0.858 26 H 0.155 0.845 27 H 0.171 0.829 28 H 0.178 0.822 29 H 0.342 0.658 30 H 0.341 0.659 31 H 0.180 0.820 32 H 0.178 0.822 33 H 0.131 0.869 34 H 0.141 0.859 35 H 0.142 0.858 36 H 0.143 0.857 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.072 -7.767 -1.880 9.465 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 -0.575 6.575 2 C 0.325 3.675 3 O -0.534 6.534 4 C -0.114 4.114 5 N 0.022 4.978 6 H 0.264 0.736 7 H 0.243 0.757 8 C -0.075 4.075 9 C -0.145 4.145 10 C -0.072 4.072 11 C -0.127 4.127 12 C 0.315 3.685 13 O -0.475 6.475 14 O -0.482 6.482 15 C -0.124 4.124 16 C -0.063 4.063 17 C -0.094 4.094 18 C -0.130 4.130 19 C -0.101 4.101 20 C -0.160 4.160 21 Br 0.049 6.951 22 C -0.103 4.103 23 C -0.101 4.101 24 H 0.161 0.839 25 H 0.160 0.840 26 H 0.173 0.827 27 H 0.188 0.812 28 H 0.196 0.804 29 H 0.178 0.822 30 H 0.177 0.823 31 H 0.197 0.803 32 H 0.196 0.804 33 H 0.149 0.851 34 H 0.159 0.841 35 H 0.160 0.840 36 H 0.160 0.840 Dipole moment (debyes) X Y Z Total from point charges 5.901 -6.240 -0.644 8.613 hybrid contribution -1.259 -2.040 -1.249 2.703 sum 4.642 -8.280 -1.893 9.680 Atomic orbital electron populations 1.90865 1.15779 1.88265 1.62624 1.17869 0.86555 0.84373 0.78672 1.90933 1.73184 1.30073 1.59221 1.24447 1.00730 0.94385 0.91804 1.44189 1.20671 1.17550 1.15363 0.73609 0.75656 1.22446 1.05945 1.01375 0.77708 1.20046 0.94456 0.96761 1.03247 1.21202 1.00773 0.90275 0.94983 1.21654 0.89313 1.01948 0.99755 1.28981 0.79302 0.71943 0.88228 1.93453 1.29389 1.44956 1.79667 1.93445 1.28862 1.45914 1.79996 1.21751 1.05546 0.89301 0.95780 1.21425 0.91922 0.97213 0.95710 1.19396 0.95223 1.00664 0.94102 1.20888 0.97936 0.99325 0.94846 1.21117 0.95664 0.98614 0.94754 1.22031 0.97147 1.03834 0.93029 1.96850 1.96378 1.89562 1.12274 1.21231 0.99075 0.96158 0.93808 1.21018 0.96238 0.97716 0.95097 0.83890 0.84005 0.82669 0.81211 0.80432 0.82167 0.82258 0.80277 0.80432 0.85122 0.84110 0.83992 0.83972 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 45. 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 -0.66 -4.60 16.46 -20.23 -0.33 -4.93 16 2 C 0.50 2.30 6.08 36.00 0.22 2.52 16 3 O -0.63 -7.08 18.00 -20.23 -0.36 -7.45 16 4 C -0.01 0.04 2.52 -70.01 -0.18 -0.13 16 5 N -0.49 5.75 1.28 -110.45 -0.14 5.61 16 6 H 0.43 -4.98 6.48 -39.29 -0.25 -5.23 16 7 H 0.41 -6.79 8.59 -39.29 -0.34 -7.12 16 8 C 0.05 -0.56 5.21 -4.97 -0.03 -0.59 16 9 C -0.14 1.66 5.36 -104.53 -0.56 1.10 16 10 C -0.05 0.62 9.68 -39.63 -0.38 0.24 16 11 C -0.11 0.78 9.75 -39.25 -0.38 0.40 16 12 C 0.33 -1.15 9.80 -38.72 -0.38 -1.53 16 13 O -0.65 -3.22 17.25 -57.73 -1.00 -4.22 16 14 O -0.65 -3.10 17.25 -57.73 -1.00 -4.09 16 15 C -0.11 0.65 9.75 -39.25 -0.38 0.26 16 16 C -0.04 0.42 9.68 -39.63 -0.38 0.03 16 17 C -0.09 0.34 4.83 -104.62 -0.51 -0.16 16 18 C -0.11 0.44 9.30 -39.59 -0.37 0.07 16 19 C -0.08 0.20 9.79 -39.56 -0.39 -0.19 16 20 C -0.08 0.10 6.22 -39.52 -0.25 -0.15 16 21 Br -0.04 0.01 33.70 -68.01 -2.29 -2.28 16 22 C -0.08 0.16 9.79 -39.55 -0.39 -0.23 16 23 C -0.08 0.22 9.67 -39.59 -0.38 -0.16 16 24 H 0.14 -1.05 7.95 -51.93 -0.41 -1.47 16 25 H 0.14 -2.04 8.05 -51.93 -0.42 -2.46 16 26 H 0.16 -1.31 6.67 -51.93 -0.35 -1.65 16 27 H 0.17 -2.54 8.06 -52.49 -0.42 -2.96 16 28 H 0.18 -1.16 7.77 -52.49 -0.41 -1.56 16 29 H 0.34 0.91 8.90 45.56 0.41 1.31 16 30 H 0.34 0.86 8.90 45.56 0.41 1.27 16 31 H 0.18 -0.92 7.77 -52.48 -0.41 -1.33 16 32 H 0.18 -1.83 8.06 -52.49 -0.42 -2.25 16 33 H 0.13 -0.86 6.75 -52.48 -0.35 -1.22 16 34 H 0.14 -0.50 8.06 -52.48 -0.42 -0.93 16 35 H 0.14 -0.42 8.06 -52.49 -0.42 -0.84 16 36 H 0.14 -0.58 8.04 -52.49 -0.42 -1.00 16 LS Contribution 339.49 15.07 5.12 5.12 Total: 0.00 -29.23 339.49 -8.98 -38.21 By element: Atomic # 1 Polarization: -23.20 SS G_CDS: -4.24 Total: -27.45 kcal Atomic # 6 Polarization: 6.21 SS G_CDS: -4.73 Total: 1.48 kcal Atomic # 7 Polarization: 5.75 SS G_CDS: -0.14 Total: 5.61 kcal Atomic # 8 Polarization: -18.01 SS G_CDS: -2.69 Total: -20.69 kcal Atomic # 35 Polarization: 0.01 SS G_CDS: -2.29 Total: -2.28 kcal Total LS contribution 5.12 Total: 5.12 kcal Total: -29.23 -8.98 -38.21 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. REAL300018282426.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 162.130 kcal (2) G-P(sol) polarization free energy of solvation -29.233 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 132.897 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.980 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -38.214 kcal (6) G-S(sol) free energy of system = (1) + (5) 123.916 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.31 seconds