Wall clock time and date at job start Thu Jan 16 2020 23:41:46 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 1.21927 * 1 3 3 O 1.21921 * 119.99677 * 2 1 4 4 C 1.50697 * 120.00078 * 179.97438 * 2 1 3 5 5 C 1.52997 * 109.47303 * 353.66444 * 4 2 1 6 6 N 1.46903 * 109.46965 * 293.91060 * 5 4 2 7 7 H 1.00895 * 109.47310 * 54.18078 * 6 5 4 8 8 H 1.00896 * 109.47498 * 294.17697 * 6 5 4 9 9 C 1.46906 * 109.47102 * 174.17667 * 6 5 4 10 10 C 1.50694 * 109.47361 * 175.30370 * 9 6 5 11 11 C 1.38366 * 119.87958 * 269.73030 * 10 9 6 12 12 C 1.37976 * 120.12060 * 179.76335 * 11 10 9 13 13 C 1.39390 * 119.87655 * 0.53009 * 12 11 10 14 Xx 1.57008 * 120.11835 * 179.69944 * 13 12 11 15 14 O 1.41994 * 119.99547 * 180.02562 * 14 13 12 16 15 O 1.41990 * 120.00101 * 0.02562 * 14 13 12 17 16 C 1.39386 * 119.75944 * 359.72430 * 13 12 11 18 17 C 1.37978 * 119.87417 * 359.97438 * 17 13 12 19 18 C 1.50702 * 109.47162 * 173.91221 * 5 4 2 20 19 C 1.38209 * 119.99667 * 79.72602 * 19 5 4 21 20 C 1.38260 * 120.02135 * 179.77073 * 20 19 5 22 21 C 1.38199 * 120.01203 * 0.50277 * 21 20 19 23 22 C 1.38346 * 119.98210 * 359.74988 * 22 21 20 24 23 Br 1.89100 * 120.00572 * 180.02562 * 23 22 21 25 24 C 1.38237 * 119.98995 * 259.99782 * 19 5 4 26 25 H 1.09004 * 109.46734 * 233.66383 * 4 2 1 27 26 H 1.08997 * 109.46889 * 113.66719 * 4 2 1 28 27 H 1.09001 * 109.47319 * 53.90794 * 5 4 2 29 28 H 1.08994 * 109.46960 * 295.30918 * 9 6 5 30 29 H 1.09008 * 109.46764 * 55.30477 * 9 6 5 31 30 H 1.08001 * 119.94161 * 0.02562 * 11 10 9 32 31 H 1.08003 * 120.06089 * 180.23088 * 12 11 10 33 32 H 0.96699 * 114.00109 * 180.02562 * 15 14 13 34 33 H 0.96703 * 114.00169 * 179.97438 * 16 14 13 35 34 H 1.07996 * 120.06004 * 180.02562 * 17 13 12 36 35 H 1.08004 * 119.93616 * 180.02562 * 18 17 13 37 36 H 1.08002 * 119.98946 * 0.02562 * 20 19 5 38 37 H 1.08009 * 119.99714 * 180.23221 * 21 20 19 39 38 H 1.07993 * 120.01002 * 179.76928 * 22 21 20 40 39 H 1.08001 * 120.00966 * 359.96053 * 25 19 5 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 0.9862 -2.4635 0.1603 6 7 0.3658 -2.3985 1.4903 7 1 -0.0433 -1.4863 1.6264 8 1 1.0672 -2.5614 2.1970 9 6 -0.6805 -3.4245 1.5932 10 6 -1.2377 -3.4352 2.9933 11 6 -0.6709 -4.2533 3.9545 12 6 -1.1740 -4.2634 5.2393 13 6 -2.2621 -3.4556 5.5652 14 8 -3.9525 -2.6443 7.3527 15 8 -2.2606 -4.3024 8.0134 16 6 -2.8325 -2.6373 4.5916 17 6 -2.3174 -2.6305 3.3116 18 6 1.7193 -3.7718 0.0114 19 6 2.4448 -4.2819 1.0714 20 6 3.1137 -5.4844 0.9369 21 6 3.0656 -6.1719 -0.2610 22 6 2.3438 -5.6590 -1.3240 23 35 2.2771 -6.5995 -2.9631 24 6 1.6706 -4.4586 -1.1873 25 1 2.6818 -1.3148 0.8285 26 1 2.5117 -1.4138 -0.9406 27 1 0.2135 -2.3909 -0.6050 28 1 -1.4792 -3.2012 0.8860 29 1 -0.2550 -4.4016 1.3640 30 1 0.1695 -4.8821 3.6998 31 1 -0.7285 -4.8996 5.9898 32 1 -4.2390 -2.7196 8.2732 33 1 -2.6860 -4.2415 8.8797 34 1 -3.6755 -2.0091 4.8390 35 1 -2.7583 -1.9965 2.5566 36 1 2.4859 -3.7429 2.0065 37 1 3.6774 -5.8845 1.7668 38 1 3.5912 -7.1093 -0.3672 39 1 1.1067 -4.0581 -2.0168 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=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 REAL300018279601.mol2 40 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 23:41:46 Heat of formation + Delta-G solvation = 121.169846 kcal Electronic energy + Delta-G solvation = -26186.935491 eV Core-core repulsion = 22072.913694 eV Total energy + Delta-G solvation = -4114.021797 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 366.053 amu Computer time = 2.73 seconds Orbital eigenvalues (eV) -43.40193 -41.44418 -40.16404 -38.76933 -35.22491 -34.26205 -33.79516 -33.47623 -33.28521 -33.01227 -32.66753 -31.23920 -30.65564 -27.82058 -26.30332 -25.04211 -24.40893 -23.48289 -22.81315 -20.89905 -20.04547 -19.08370 -18.82726 -18.07781 -17.52438 -17.32717 -17.01939 -16.90131 -16.51552 -15.98773 -15.80678 -15.77085 -15.53012 -15.34200 -15.20855 -15.11982 -15.04611 -14.88455 -14.55788 -14.47481 -14.30734 -13.41009 -13.35396 -13.05014 -12.96736 -12.76535 -12.34750 -11.67136 -11.53243 -11.38474 -11.33189 -11.31406 -10.73106 -10.36643 -10.13170 -9.66109 -9.50613 -9.10638 -6.45803 -3.33572 -1.44107 -1.02669 -0.75862 -0.53178 0.12004 0.26284 1.27714 1.69590 1.76362 2.01667 2.14040 2.44194 2.44721 2.55709 2.67198 2.77004 2.90866 3.06877 3.11462 3.21934 3.28110 3.29764 3.42629 3.48393 3.53801 3.66539 3.69721 3.74325 3.77475 3.91600 3.98669 4.12685 4.25934 4.34229 4.37859 4.41203 4.53093 4.57261 4.62398 4.88439 4.99060 6.29599 6.48352 8.56220 8.85612 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.483 3.517 3 O -0.655 6.655 4 C -0.210 4.210 5 C 0.103 3.897 6 N -0.499 5.499 7 H 0.445 0.555 8 H 0.412 0.588 9 C 0.044 3.956 10 C -0.148 4.148 11 C -0.055 4.055 12 C -0.108 4.108 13 C 0.328 3.672 14 O -0.642 6.642 15 O -0.651 6.651 16 C -0.105 4.105 17 C -0.045 4.045 18 C -0.120 4.120 19 C -0.114 4.114 20 C -0.098 4.098 21 C -0.076 4.076 22 C -0.082 4.082 23 Br -0.028 7.028 24 C -0.065 4.065 25 H 0.085 0.915 26 H 0.110 0.890 27 H 0.152 0.848 28 H 0.150 0.850 29 H 0.140 0.860 30 H 0.169 0.831 31 H 0.179 0.821 32 H 0.343 0.657 33 H 0.342 0.658 34 H 0.181 0.819 35 H 0.176 0.824 36 H 0.127 0.873 37 H 0.142 0.858 38 H 0.142 0.858 39 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.382 -14.108 1.614 14.205 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 -0.617 6.617 2 C 0.316 3.684 3 O -0.566 6.566 4 C -0.250 4.250 5 C 0.000 4.000 6 N 0.003 4.997 7 H 0.286 0.714 8 H 0.244 0.756 9 C -0.078 4.078 10 C -0.149 4.149 11 C -0.073 4.073 12 C -0.125 4.125 13 C 0.315 3.685 14 O -0.471 6.471 15 O -0.480 6.480 16 C -0.123 4.123 17 C -0.063 4.063 18 C -0.121 4.121 19 C -0.133 4.133 20 C -0.116 4.116 21 C -0.096 4.096 22 C -0.162 4.162 23 Br 0.058 6.942 24 C -0.085 4.085 25 H 0.103 0.897 26 H 0.128 0.872 27 H 0.170 0.830 28 H 0.168 0.832 29 H 0.158 0.842 30 H 0.186 0.814 31 H 0.196 0.804 32 H 0.179 0.821 33 H 0.178 0.822 34 H 0.198 0.802 35 H 0.194 0.806 36 H 0.144 0.856 37 H 0.160 0.840 38 H 0.160 0.840 39 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges 0.617 -14.219 -0.622 14.246 hybrid contribution -0.343 0.069 2.698 2.720 sum 0.275 -14.150 2.075 14.304 Atomic orbital electron populations 1.90661 1.17195 1.89876 1.64016 1.18245 0.86392 0.86178 0.77538 1.90839 1.73614 1.33052 1.59073 1.23590 0.99144 0.96583 1.05715 1.21948 0.99837 0.95159 0.83043 1.44692 1.17146 1.20411 1.17437 0.71396 0.75593 1.22449 0.93456 0.95311 0.96618 1.19986 0.99287 1.00755 0.94837 1.21163 0.99900 0.98092 0.88139 1.21647 0.94146 0.99792 0.96951 1.28984 0.89506 0.96979 0.53050 1.93450 1.56566 1.68033 1.29057 1.93442 1.56549 1.68429 1.29559 1.21735 1.03039 0.99344 0.88133 1.21350 0.94170 0.97536 0.93285 1.19680 1.01744 0.94984 0.95704 1.21004 0.97358 0.96689 0.98272 1.21209 0.98313 0.94312 0.97811 1.21402 0.96211 1.00311 0.91631 1.21978 1.02688 0.97357 0.94171 1.96921 1.97868 1.74239 1.25159 1.20989 0.97781 0.92455 0.97276 0.89666 0.87150 0.83028 0.83236 0.84158 0.81365 0.80399 0.82070 0.82182 0.80220 0.80640 0.85557 0.83977 0.84034 0.83702 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 -0.70 -6.12 15.35 -20.23 -0.31 -6.43 16 2 C 0.48 3.97 7.63 36.00 0.27 4.25 16 3 O -0.65 -10.21 18.00 -20.23 -0.36 -10.57 16 4 C -0.21 0.22 5.42 -27.89 -0.15 0.07 16 5 C 0.10 -0.81 1.74 -68.86 -0.12 -0.93 16 6 N -0.50 6.01 1.50 -109.22 -0.16 5.84 16 7 H 0.45 -4.28 6.63 -39.29 -0.26 -4.54 16 8 H 0.41 -6.14 6.64 -39.29 -0.26 -6.40 16 9 C 0.04 -0.63 5.28 -4.98 -0.03 -0.65 16 10 C -0.15 1.86 5.35 -104.53 -0.56 1.30 16 11 C -0.05 0.65 9.68 -39.63 -0.38 0.27 16 12 C -0.11 0.81 9.75 -39.25 -0.38 0.43 16 13 C 0.33 -1.25 9.80 -38.73 -0.38 -1.63 16 14 O -0.64 -3.07 17.25 -57.73 -1.00 -4.07 16 15 O -0.65 -2.91 17.25 -57.73 -1.00 -3.90 16 16 C -0.10 0.68 9.75 -39.25 -0.38 0.30 16 17 C -0.05 0.47 9.68 -39.63 -0.38 0.09 16 18 C -0.12 1.03 3.69 -104.63 -0.39 0.65 16 19 C -0.11 1.13 8.82 -39.58 -0.35 0.78 16 20 C -0.10 0.82 10.05 -39.59 -0.40 0.42 16 21 C -0.08 0.48 9.79 -39.56 -0.39 0.09 16 22 C -0.08 0.42 6.22 -39.52 -0.25 0.17 16 23 Br -0.03 0.08 33.70 -68.01 -2.29 -2.21 16 24 C -0.06 0.42 9.41 -39.56 -0.37 0.05 16 25 H 0.08 -0.24 8.14 -51.93 -0.42 -0.66 16 26 H 0.11 0.00 8.14 -51.93 -0.42 -0.42 16 27 H 0.15 -1.12 7.64 -51.93 -0.40 -1.52 16 28 H 0.15 -2.23 8.08 -51.93 -0.42 -2.65 16 29 H 0.14 -2.21 6.68 -51.92 -0.35 -2.55 16 30 H 0.17 -2.58 8.06 -52.49 -0.42 -3.01 16 31 H 0.18 -1.23 7.77 -52.48 -0.41 -1.64 16 32 H 0.34 0.84 8.90 45.56 0.41 1.25 16 33 H 0.34 0.78 8.90 45.56 0.41 1.18 16 34 H 0.18 -0.99 7.77 -52.49 -0.41 -1.39 16 35 H 0.18 -2.14 8.06 -52.48 -0.42 -2.56 16 36 H 0.13 -1.67 6.55 -52.49 -0.34 -2.01 16 37 H 0.14 -1.41 8.06 -52.48 -0.42 -1.83 16 38 H 0.14 -0.95 8.06 -52.49 -0.42 -1.37 16 39 H 0.15 -0.96 8.04 -52.49 -0.42 -1.38 16 LS Contribution 357.24 15.07 5.38 5.38 Total: 0.00 -32.45 357.24 -9.36 -41.81 By element: Atomic # 1 Polarization: -26.52 SS G_CDS: -4.99 Total: -31.52 kcal Atomic # 6 Polarization: 10.29 SS G_CDS: -4.63 Total: 5.65 kcal Atomic # 7 Polarization: 6.01 SS G_CDS: -0.16 Total: 5.84 kcal Atomic # 8 Polarization: -22.30 SS G_CDS: -2.67 Total: -24.97 kcal Atomic # 35 Polarization: 0.08 SS G_CDS: -2.29 Total: -2.21 kcal Total LS contribution 5.38 Total: 5.38 kcal Total: -32.45 -9.36 -41.81 kcal The number of atoms in the molecule is 39 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. REAL300018279601.mol2 40 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 162.980 kcal (2) G-P(sol) polarization free energy of solvation -32.446 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 130.533 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.363 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.810 kcal (6) G-S(sol) free energy of system = (1) + (5) 121.170 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.73 seconds