Wall clock time and date at job start Tue Jan 14 2020 11:07:13 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21923 * 1 3 3 O 1.21921 * 119.99594 * 2 1 4 4 C 1.50693 * 120.00282 * 180.02562 * 2 1 3 5 5 C 1.53007 * 109.61643 * 29.77105 * 4 2 1 6 6 N 1.46500 * 109.47227 * 300.22572 * 5 4 2 7 7 C 1.34778 * 119.99832 * 179.97438 * 6 5 4 8 8 O 1.21582 * 119.99959 * 0.02562 * 7 6 5 9 9 N 1.34773 * 119.99645 * 179.97438 * 7 6 5 10 10 C 1.39193 * 119.99885 * 175.45592 * 9 7 6 11 11 C 1.35159 * 120.00238 * 35.00637 * 10 9 7 12 12 C 1.40123 * 122.27643 * 179.97438 * 11 10 9 13 13 C 1.34673 * 122.50763 * 0.02562 * 12 11 10 14 14 C 1.47646 * 120.34978 * 359.97438 * 13 12 11 15 15 C 1.48113 * 117.49834 * 359.69055 * 14 13 12 16 16 N 1.32255 * 116.66781 * 179.66251 * 15 14 13 17 Xx 1.67115 * 100.50055 * 0.48365 * 16 15 14 18 17 N 1.32723 * 125.96667 * 179.97438 * 14 13 12 19 18 C 1.53171 * 109.54696 * 149.99352 * 4 2 1 20 19 C 1.53094 * 109.16755 * 176.84411 * 19 4 2 21 20 O 1.42903 * 109.41451 * 302.40013 * 20 19 4 22 21 C 1.42900 * 114.10281 * 61.15295 * 21 20 19 23 22 C 1.53093 * 109.41191 * 298.84418 * 22 21 20 24 23 H 1.09007 * 109.46854 * 60.22222 * 5 4 2 25 24 H 1.09000 * 109.47357 * 180.22356 * 5 4 2 26 25 H 0.96997 * 120.00186 * 0.02562 * 6 5 4 27 26 H 0.96994 * 120.00247 * 355.46670 * 9 7 6 28 27 H 1.08001 * 118.86588 * 0.02562 * 11 10 9 29 28 H 1.08007 * 118.74946 * 179.97438 * 12 11 10 30 29 H 1.08001 * 119.82632 * 179.97438 * 13 12 11 31 30 H 1.09003 * 109.52054 * 56.94691 * 19 4 2 32 31 H 1.09003 * 109.52732 * 296.75533 * 19 4 2 33 32 H 1.09006 * 109.47783 * 62.37350 * 20 19 4 34 33 H 1.09000 * 109.48673 * 182.39945 * 20 19 4 35 34 H 1.09005 * 109.47878 * 58.82222 * 22 21 20 36 35 H 1.08991 * 109.48355 * 178.85847 * 22 21 20 37 36 H 1.09007 * 109.52143 * 177.51636 * 23 22 21 38 37 H 1.08998 * 109.52422 * 297.63482 * 23 22 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 1.9728 -1.3050 -0.0006 5 6 1.1462 -2.3751 -0.7167 6 7 -0.1337 -2.5475 -0.0252 7 6 -1.0309 -3.4437 -0.4817 8 8 -0.7778 -4.1094 -1.4670 9 7 -2.2082 -3.6027 0.1548 10 6 -3.1728 -4.4583 -0.3694 11 6 -2.7982 -5.5923 -1.0023 12 6 -3.7285 -6.4873 -1.5472 13 6 -5.0575 -6.2806 -1.4790 14 6 -5.5920 -5.0766 -0.8121 15 6 -4.6158 -4.1289 -0.2267 16 7 -5.1120 -3.0528 0.3605 17 7 -6.8749 -4.7625 -0.6815 18 6 3.3115 -1.1234 -0.7224 19 6 4.1034 -2.4316 -0.6493 20 8 4.2890 -2.7987 0.7192 21 6 3.0720 -3.0280 1.4321 22 6 2.2387 -1.7438 1.4427 23 1 0.9643 -2.0653 -1.7459 24 1 1.6916 -3.3188 -0.7123 25 1 -0.3358 -2.0161 0.7607 26 1 -2.3834 -3.1207 0.9781 27 1 -1.7455 -5.8168 -1.0905 28 1 -3.3659 -7.3766 -2.0414 29 1 -5.7360 -6.9993 -1.9144 30 1 3.8793 -0.3267 -0.2417 31 1 3.1308 -0.8648 -1.7657 32 1 3.5535 -3.2187 -1.1653 33 1 5.0750 -2.2955 -1.1244 34 1 2.5086 -3.8229 0.9433 35 1 3.3005 -3.3215 2.4566 36 1 1.2906 -1.9288 1.9478 37 1 2.7843 -0.9599 1.9680 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=WATER REAL300013458597.mol2 38 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 11:07:13 Heat of formation + Delta-G solvation = -27.256310 kcal Electronic energy + Delta-G solvation = -26945.415441 eV Core-core repulsion = 22840.271532 eV Total energy + Delta-G solvation = -4105.143909 eV No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 303.128 amu Computer time = 3.24 seconds Orbital eigenvalues (eV) -42.02913 -41.16008 -39.52413 -39.01869 -36.61397 -35.99907 -35.13837 -34.93463 -33.95380 -32.73978 -32.07980 -29.67479 -27.86809 -26.53799 -25.69010 -24.59013 -23.14008 -22.04875 -21.49885 -21.20442 -19.75585 -19.27319 -18.15224 -17.51307 -16.99227 -16.91305 -16.71684 -16.57677 -16.31619 -16.07655 -15.73145 -15.57126 -15.35437 -15.10516 -14.86531 -14.73660 -14.24181 -14.04833 -13.99105 -13.66249 -13.24414 -13.20774 -12.96382 -12.47526 -12.38036 -12.27342 -11.86575 -11.59329 -11.37803 -11.30384 -11.01768 -10.68527 -10.31935 -10.20877 -10.05548 -9.27855 -9.21737 -8.90645 -2.79430 -1.28768 0.56861 0.93376 1.32486 1.94442 2.44947 2.65062 2.95623 2.97725 3.10304 3.37437 3.58567 3.66272 3.82797 3.90840 4.08615 4.12047 4.14962 4.20301 4.30108 4.31089 4.55284 4.60644 4.63645 4.68842 4.75435 4.81841 4.84630 4.94922 5.07851 5.09311 5.22151 5.25540 5.31366 5.33114 5.39319 5.49194 5.71464 5.83786 6.25209 6.75983 7.28675 8.06074 8.36020 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.023063 B = 0.003995 C = 0.003631 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1213.751878 B = 7007.812728 C = 7710.580594 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.719 6.719 2 C 0.481 3.519 3 O -0.738 6.738 4 C -0.132 4.132 5 C 0.176 3.824 6 N -0.705 5.705 7 C 0.705 3.295 8 O -0.592 6.592 9 N -0.664 5.664 10 C 0.196 3.804 11 C -0.107 4.107 12 C 0.002 3.998 13 C -0.100 4.100 14 C 0.191 3.809 15 C 0.158 3.842 16 N -0.448 5.448 17 N -0.337 5.337 18 C -0.124 4.124 19 C 0.067 3.933 20 O -0.393 6.393 21 C 0.069 3.931 22 C -0.127 4.127 23 H 0.036 0.964 24 H 0.093 0.907 25 H 0.405 0.595 26 H 0.415 0.585 27 H 0.168 0.832 28 H 0.208 0.792 29 H 0.207 0.793 30 H 0.054 0.946 31 H 0.062 0.938 32 H 0.070 0.930 33 H 0.117 0.883 34 H 0.068 0.932 35 H 0.118 0.882 36 H 0.072 0.928 37 H 0.049 0.951 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.948 -23.516 -1.768 23.602 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 -0.636 6.636 2 C 0.319 3.681 3 O -0.656 6.656 4 C -0.135 4.135 5 C 0.052 3.948 6 N -0.358 5.358 7 C 0.405 3.595 8 O -0.472 6.472 9 N -0.309 5.309 10 C 0.092 3.908 11 C -0.135 4.135 12 C -0.021 4.021 13 C -0.126 4.126 14 C -0.039 4.039 15 C -0.076 4.076 16 N -0.205 5.205 17 N -0.093 5.093 18 C -0.162 4.162 19 C -0.010 4.010 20 O -0.312 6.312 21 C -0.007 4.007 22 C -0.165 4.165 23 H 0.054 0.946 24 H 0.111 0.889 25 H 0.242 0.758 26 H 0.252 0.748 27 H 0.185 0.815 28 H 0.225 0.775 29 H 0.224 0.776 30 H 0.073 0.927 31 H 0.080 0.920 32 H 0.088 0.912 33 H 0.135 0.865 34 H 0.086 0.914 35 H 0.136 0.864 36 H 0.090 0.910 37 H 0.068 0.932 Dipole moment (debyes) X Y Z Total from point charges -2.736 -21.989 -1.683 22.223 hybrid contribution -0.175 1.508 0.527 1.607 sum -2.911 -20.482 -1.156 20.720 Atomic orbital electron populations 1.90557 1.19216 1.90949 1.62899 1.18982 0.86105 0.87936 0.75028 1.90594 1.74510 1.37243 1.63239 1.21759 0.96855 0.97224 0.97669 1.20994 0.82022 0.97634 0.94183 1.45132 1.17548 1.39690 1.33473 1.15824 0.80154 0.81139 0.82356 1.90830 1.78165 1.50606 1.27615 1.42336 1.13409 1.47833 1.27370 1.17730 0.80071 0.90651 1.02385 1.21279 1.03590 0.90558 0.98027 1.21429 0.90679 0.98458 0.91547 1.22412 0.97578 0.92211 1.00361 1.27439 0.93228 0.95692 0.87546 1.25358 0.90845 0.95310 0.96131 1.87883 1.25927 1.00565 1.06106 1.87950 1.06334 0.90744 1.24267 1.21893 0.94565 0.99691 1.00085 1.22744 1.01473 0.93761 0.82987 1.87863 1.30479 1.89063 1.23752 1.22681 0.85294 0.94258 0.98454 1.21971 1.00910 0.99468 0.94187 0.94572 0.88900 0.75758 0.74839 0.81531 0.77506 0.77634 0.92691 0.91966 0.91217 0.86500 0.91401 0.86424 0.90951 0.93171 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 71. 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 -0.72 -46.89 15.15 19.05 0.29 -46.60 16 2 C 0.48 29.29 6.76 71.23 0.48 29.77 16 3 O -0.74 -51.38 17.02 19.05 0.32 -51.05 16 4 C -0.13 -5.79 0.50 -52.81 -0.03 -5.81 16 5 C 0.18 6.78 3.88 86.38 0.33 7.12 16 6 N -0.70 -26.52 4.30 -478.52 -2.06 -28.58 16 7 C 0.70 23.97 8.38 179.06 1.50 25.47 16 8 O -0.59 -20.76 13.73 -3.97 -0.05 -20.82 16 9 N -0.66 -19.36 5.34 -312.15 -1.67 -21.03 16 10 C 0.20 4.92 6.51 40.06 0.26 5.19 16 11 C -0.11 -1.84 8.55 22.02 0.19 -1.65 16 12 C 0.00 0.02 9.83 21.91 0.22 0.23 16 13 C -0.10 -1.00 10.27 23.94 0.25 -0.75 16 14 C 0.19 4.32 7.36 44.12 0.32 4.64 16 15 C 0.16 4.53 7.34 44.50 0.33 4.85 16 16 N -0.45 -16.31 19.00 -42.74 -0.81 -17.12 16 17 N -0.34 -9.47 19.04 -43.28 -0.82 -10.30 16 18 C -0.12 -4.89 4.57 30.68 0.14 -4.75 16 19 C 0.07 1.91 6.57 72.01 0.47 2.38 16 20 O -0.39 -11.86 10.76 -148.98 -1.60 -13.46 16 21 C 0.07 1.91 6.57 72.01 0.47 2.38 16 22 C -0.13 -4.69 4.77 30.68 0.15 -4.54 16 23 H 0.04 1.56 8.14 -2.38 -0.02 1.54 16 24 H 0.09 2.94 5.01 -2.39 -0.01 2.93 16 25 H 0.40 16.21 5.92 -92.71 -0.55 15.66 16 26 H 0.42 11.74 8.84 -92.71 -0.82 10.92 16 27 H 0.17 3.05 6.03 -2.91 -0.02 3.03 16 28 H 0.21 -0.50 8.06 -2.91 -0.02 -0.52 16 29 H 0.21 0.39 8.06 -2.91 -0.02 0.37 16 30 H 0.05 2.46 7.75 -2.39 -0.02 2.44 16 31 H 0.06 2.47 8.14 -2.39 -0.02 2.45 16 32 H 0.07 1.74 6.61 -2.38 -0.02 1.72 16 33 H 0.12 2.74 8.14 -2.39 -0.02 2.72 16 34 H 0.07 1.65 6.60 -2.38 -0.02 1.64 16 35 H 0.12 2.59 8.14 -2.39 -0.02 2.57 16 36 H 0.07 2.53 6.83 -2.38 -0.02 2.51 16 37 H 0.05 2.06 8.14 -2.39 -0.02 2.04 16 Total: -1.00 -89.48 306.63 -2.93 -92.41 By element: Atomic # 1 Polarization: 53.62 SS G_CDS: -1.61 Total: 52.01 kcal Atomic # 6 Polarization: 59.45 SS G_CDS: 5.08 Total: 64.53 kcal Atomic # 7 Polarization: -71.65 SS G_CDS: -5.36 Total: -77.02 kcal Atomic # 8 Polarization: -130.89 SS G_CDS: -1.05 Total: -131.93 kcal Total: -89.48 -2.93 -92.41 kcal The number of atoms in the molecule is 37 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. REAL300013458597.mol2 38 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 65.151 kcal (2) G-P(sol) polarization free energy of solvation -89.476 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -24.325 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.932 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -92.408 kcal (6) G-S(sol) free energy of system = (1) + (5) -27.256 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.24 seconds