Wall clock time and date at job start Tue Jan 14 2020 11:18:02 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 1.21922 * 1 3 3 O 1.21931 * 120.00070 * 2 1 4 4 C 1.50701 * 120.00048 * 179.97438 * 2 1 3 5 5 N 1.46895 * 109.47079 * 359.73714 * 4 2 1 6 6 C 1.46853 * 110.99798 * 67.12592 * 5 4 2 7 7 C 1.53038 * 109.52082 * 185.83739 * 6 5 4 8 8 C 1.53117 * 109.28186 * 300.82358 * 7 6 5 9 9 N 1.46498 * 109.52294 * 177.56108 * 8 7 6 10 10 C 1.34780 * 120.00136 * 154.99753 * 9 8 7 11 11 O 1.21581 * 119.99817 * 0.02562 * 10 9 8 12 12 N 1.34776 * 120.00267 * 179.97438 * 10 9 8 13 13 C 1.39183 * 119.99974 * 185.51665 * 12 10 9 14 14 C 1.35163 * 120.00588 * 325.24844 * 13 12 10 15 15 C 1.40128 * 122.27565 * 180.02562 * 14 13 12 16 16 C 1.34671 * 122.50840 * 359.97438 * 15 14 13 17 17 C 1.47645 * 120.35117 * 0.02562 * 16 15 14 18 18 C 1.48118 * 117.50072 * 359.72497 * 17 16 15 19 19 N 1.32257 * 116.67016 * 179.68472 * 18 17 16 20 Xx 1.67114 * 100.49994 * 0.45397 * 19 18 17 21 20 N 1.32733 * 125.96795 * 179.97438 * 17 16 15 22 21 C 1.53115 * 109.16175 * 57.65510 * 8 7 6 23 22 C 1.46839 * 111.00379 * 191.33632 * 5 4 2 24 23 H 1.09004 * 109.46800 * 239.74114 * 4 2 1 25 24 H 1.08999 * 109.47373 * 119.73922 * 4 2 1 26 25 H 1.08998 * 109.46313 * 65.82733 * 6 5 4 27 26 H 1.08994 * 109.45664 * 305.84672 * 6 5 4 28 27 H 1.08999 * 109.50255 * 180.87486 * 7 6 5 29 28 H 1.09004 * 109.50174 * 60.76732 * 7 6 5 30 29 H 1.09001 * 109.51988 * 297.68367 * 8 7 6 31 30 H 0.97002 * 120.00095 * 335.00181 * 9 8 7 32 31 H 0.96998 * 119.99716 * 5.51211 * 12 10 9 33 32 H 1.07994 * 118.86236 * 359.97438 * 14 13 12 34 33 H 1.08001 * 118.74244 * 179.97438 * 15 14 13 35 34 H 1.07990 * 119.82685 * 179.97438 * 16 15 14 36 35 H 1.09000 * 109.50619 * 62.28666 * 22 8 7 37 36 H 1.09003 * 109.50459 * 182.40564 * 22 8 7 38 37 H 1.08995 * 109.46386 * 294.18164 * 23 5 4 39 38 H 1.09004 * 109.46408 * 54.15443 * 23 5 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 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 7 1.0182 -2.4216 0.0074 6 6 0.2662 -2.4787 -1.2526 7 6 -0.8150 -3.5574 -1.1545 8 6 -0.1555 -4.9098 -0.8702 9 7 -1.1896 -5.9362 -0.7174 10 6 -0.8973 -7.2290 -0.9621 11 8 0.2247 -7.5434 -1.3091 12 7 -1.8485 -8.1734 -0.8210 13 6 -1.5198 -9.5185 -0.9613 14 6 -0.5776 -9.8946 -1.8545 15 6 -0.2103 -11.2347 -2.0351 16 6 -0.7684 -12.2391 -1.3328 17 6 -1.8106 -11.9563 -0.3260 18 6 -2.2010 -10.5418 -0.1245 19 7 -3.1404 -10.3078 0.7766 20 7 -2.4331 -12.8560 0.4256 21 6 0.6605 -4.8094 0.4215 22 6 1.6988 -3.6943 0.2777 23 1 2.6029 -1.3604 0.8883 24 1 2.5959 -1.3653 -0.8917 25 1 0.9455 -2.7189 -2.0705 26 1 -0.2013 -1.5122 -1.4406 27 1 -1.3628 -3.6103 -2.0953 28 1 -1.5028 -3.3107 -0.3457 29 1 0.5020 -5.1756 -1.6979 30 1 -2.0847 -5.6854 -0.4402 31 1 -2.7621 -7.9155 -0.6217 32 1 -0.0918 -9.1360 -2.4502 33 1 0.5495 -11.4710 -2.7655 34 1 -0.4526 -13.2569 -1.5075 35 1 -0.0040 -4.5824 1.2552 36 1 1.1670 -5.7567 0.6066 37 1 2.3716 -3.9288 -0.5472 38 1 2.2720 -3.6108 1.2011 RHF calculation, no. of doubly occupied orbitals= 58 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) 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 REAL300013458617.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:18:02 Heat of formation + Delta-G solvation = 65.281579 kcal Electronic energy + Delta-G solvation = -25761.348899 eV Core-core repulsion = 21757.936396 eV Total energy + Delta-G solvation = -4003.412503 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 302.139 amu Computer time = 4.47 seconds Orbital eigenvalues (eV) -41.18392 -39.30016 -38.41829 -36.78525 -35.56005 -34.90139 -34.47001 -32.41101 -32.08056 -31.11713 -30.44731 -28.87644 -26.30202 -25.72285 -23.30488 -22.78551 -21.78673 -21.49924 -20.59723 -19.72417 -18.68696 -17.67209 -17.53934 -16.40399 -16.17283 -15.80816 -15.50908 -15.16998 -14.69270 -14.49386 -14.30034 -14.15999 -14.11280 -13.50891 -13.38483 -13.28068 -12.86287 -12.76300 -12.65188 -12.42698 -12.23837 -11.81699 -11.67592 -11.31599 -11.17179 -10.90055 -10.79805 -10.58719 -10.40484 -10.26802 -10.09049 -9.22252 -8.44840 -8.30689 -7.66142 -7.52240 -7.39176 -6.82805 -2.10939 -0.69409 1.18912 1.48326 1.99306 2.63006 3.00898 3.29668 3.71332 3.93838 4.10837 4.55288 4.60629 4.64969 4.89620 5.01536 5.07982 5.31318 5.36859 5.45655 5.49291 5.57395 5.63905 5.69723 5.72892 5.86618 5.89243 5.95016 5.97610 6.02969 6.17203 6.25895 6.31869 6.37736 6.40678 6.50747 6.60385 6.72576 6.87063 6.93208 7.45861 7.83777 7.95461 8.05456 10.62354 11.04637 Molecular weight = 302.14amu Principal moments of inertia in cm(-1) A = 0.039563 B = 0.002753 C = 0.002694 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 707.569394 B =10169.625427 C =10392.171151 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 0.496 3.504 3 O -0.707 6.707 4 C -0.008 4.008 5 N -0.513 5.513 6 C 0.061 3.939 7 C -0.118 4.118 8 C 0.161 3.839 9 N -0.725 5.725 10 C 0.705 3.295 11 O -0.562 6.562 12 N -0.670 5.670 13 C 0.228 3.772 14 C -0.129 4.129 15 C -0.020 4.020 16 C -0.110 4.110 17 C 0.187 3.813 18 C 0.149 3.851 19 N -0.367 5.367 20 N -0.302 5.302 21 C -0.123 4.123 22 C 0.054 3.946 23 H 0.069 0.931 24 H 0.028 0.972 25 H 0.017 0.983 26 H 0.110 0.890 27 H 0.067 0.933 28 H 0.079 0.921 29 H 0.088 0.912 30 H 0.400 0.600 31 H 0.414 0.586 32 H 0.168 0.832 33 H 0.153 0.847 34 H 0.165 0.835 35 H 0.072 0.928 36 H 0.066 0.934 37 H 0.025 0.975 38 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.388 -27.486 -7.680 28.739 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 0.331 3.669 3 O -0.624 6.624 4 C -0.138 4.138 5 N -0.238 5.238 6 C -0.067 4.067 7 C -0.156 4.156 8 C 0.057 3.943 9 N -0.377 5.377 10 C 0.406 3.594 11 O -0.438 6.438 12 N -0.316 5.316 13 C 0.122 3.878 14 C -0.157 4.157 15 C -0.044 4.044 16 C -0.136 4.136 17 C -0.044 4.044 18 C -0.086 4.086 19 N -0.123 5.123 20 N -0.058 5.058 21 C -0.162 4.162 22 C -0.075 4.075 23 H 0.088 0.912 24 H 0.046 0.954 25 H 0.035 0.965 26 H 0.128 0.872 27 H 0.086 0.914 28 H 0.098 0.902 29 H 0.106 0.894 30 H 0.235 0.765 31 H 0.250 0.750 32 H 0.185 0.815 33 H 0.171 0.829 34 H 0.182 0.818 35 H 0.091 0.909 36 H 0.084 0.916 37 H 0.043 0.957 38 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges -4.747 -27.943 -5.626 28.897 hybrid contribution 0.512 -0.129 -0.716 0.890 sum -4.235 -28.073 -6.343 29.090 Atomic orbital electron populations 1.90562 1.17586 1.90093 1.61066 1.18114 0.86606 0.85664 0.76514 1.90650 1.74302 1.34072 1.63377 1.23320 0.95259 0.95800 0.99415 1.61697 1.26525 1.01512 1.34079 1.22113 0.94674 1.00609 0.89319 1.21867 0.99223 0.92334 1.02221 1.21169 0.88461 0.85950 0.98747 1.45384 1.15715 1.04633 1.71990 1.15850 0.83839 0.81047 0.78676 1.90930 1.20117 1.80194 1.52578 1.42481 1.12739 1.02698 1.73715 1.17412 0.98481 0.80287 0.91571 1.21027 0.98958 0.97439 0.98227 1.20940 0.95998 0.91427 0.96018 1.21748 0.93101 1.00994 0.97762 1.26392 0.91788 0.91695 0.94516 1.25076 0.96903 0.88995 0.97624 1.87868 1.02447 1.15142 1.06888 1.87988 1.19011 0.94470 1.04342 1.21954 0.98315 0.98195 0.97692 1.22081 0.94920 0.90150 1.00371 0.91247 0.95403 0.96510 0.87237 0.91390 0.90249 0.89374 0.76540 0.75000 0.81451 0.82905 0.81806 0.90931 0.91562 0.95661 0.91034 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 77. 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 -23.34 15.32 -20.23 -0.31 -23.65 16 2 C 0.50 16.23 7.73 36.01 0.28 16.51 16 3 O -0.71 -25.70 18.00 -20.24 -0.36 -26.07 16 4 C -0.01 -0.20 5.53 -4.98 -0.03 -0.23 16 5 N -0.51 -11.14 4.37 -236.12 -1.03 -12.18 16 6 C 0.06 1.21 5.11 -3.83 -0.02 1.19 16 7 C -0.12 -1.73 5.57 -26.65 -0.15 -1.88 16 8 C 0.16 2.09 2.52 -67.81 -0.17 1.92 16 9 N -0.72 -7.29 5.09 -58.56 -0.30 -7.59 16 10 C 0.71 7.42 8.36 -86.92 -0.73 6.70 16 11 O -0.56 -7.34 13.35 5.29 0.07 -7.27 16 12 N -0.67 -5.54 5.34 -12.63 -0.07 -5.61 16 13 C 0.23 1.91 6.52 -81.29 -0.53 1.38 16 14 C -0.13 -0.86 8.56 -39.97 -0.34 -1.21 16 15 C -0.02 -0.08 9.83 -40.14 -0.39 -0.47 16 16 C -0.11 -0.51 10.27 -37.01 -0.38 -0.89 16 17 C 0.19 1.66 7.36 -79.58 -0.59 1.07 16 18 C 0.15 1.49 7.34 -79.31 -0.58 0.91 16 19 N -0.37 -4.59 19.00 35.14 0.67 -3.92 16 20 N -0.30 -3.42 19.05 34.97 0.67 -2.76 16 21 C -0.12 -1.77 5.67 -26.65 -0.15 -1.92 16 22 C 0.05 0.93 5.46 -3.84 -0.02 0.90 16 23 H 0.07 1.67 7.96 -51.93 -0.41 1.26 16 24 H 0.03 0.68 8.11 -51.93 -0.42 0.25 16 25 H 0.02 0.31 8.14 -51.93 -0.42 -0.11 16 26 H 0.11 2.63 5.89 -51.93 -0.31 2.32 16 27 H 0.07 0.85 8.14 -51.93 -0.42 0.43 16 28 H 0.08 1.22 8.14 -51.93 -0.42 0.80 16 29 H 0.09 1.23 7.58 -51.93 -0.39 0.83 16 30 H 0.40 3.09 8.63 -40.82 -0.35 2.74 16 31 H 0.41 2.66 8.84 -40.82 -0.36 2.30 16 32 H 0.17 1.27 5.98 -52.49 -0.31 0.96 16 33 H 0.15 0.08 8.06 -52.49 -0.42 -0.34 16 34 H 0.16 0.30 8.06 -52.49 -0.42 -0.13 16 35 H 0.07 1.09 8.14 -51.93 -0.42 0.66 16 36 H 0.07 0.93 8.14 -51.93 -0.42 0.50 16 37 H 0.03 0.42 8.14 -51.93 -0.42 0.00 16 38 H 0.07 1.19 8.00 -51.93 -0.42 0.78 16 LS Contribution 321.30 15.07 4.84 4.84 Total: -1.00 -40.96 321.30 -5.99 -46.94 By element: Atomic # 1 Polarization: 19.62 SS G_CDS: -6.36 Total: 13.26 kcal Atomic # 6 Polarization: 27.78 SS G_CDS: -3.80 Total: 23.98 kcal Atomic # 7 Polarization: -31.98 SS G_CDS: -0.06 Total: -32.05 kcal Atomic # 8 Polarization: -56.38 SS G_CDS: -0.60 Total: -56.98 kcal Total LS contribution 4.84 Total: 4.84 kcal Total: -40.96 -5.99 -46.94 kcal The number of atoms in the molecule is 38 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. REAL300013458617.mol2 39 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 112.223 kcal (2) G-P(sol) polarization free energy of solvation -40.956 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 71.267 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.986 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.941 kcal (6) G-S(sol) free energy of system = (1) + (5) 65.282 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.47 seconds