Wall clock time and date at job start Fri Jan 17 2020 01:02:30 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 1.21922 * 1 3 3 O 1.21923 * 119.99890 * 2 1 4 4 C 1.50698 * 120.00029 * 180.02562 * 2 1 3 5 5 H 1.09000 * 109.47312 * 350.53497 * 4 2 1 6 6 C 1.53179 * 109.47287 * 230.52882 * 4 2 1 7 7 C 1.53152 * 108.88359 * 183.44368 * 6 4 2 8 8 C 1.52848 * 117.67707 * 268.50574 * 7 6 4 9 9 C 1.52803 * 117.74991 * 199.62600 * 7 6 4 10 10 C 1.53160 * 115.01033 * 53.93089 * 7 6 4 11 11 C 1.53174 * 108.87706 * 306.06380 * 10 7 6 12 12 C 1.52940 * 109.47492 * 110.54302 * 4 2 1 13 13 H 1.08997 * 109.35211 * 303.04638 * 12 4 2 14 14 N 1.46903 * 109.41028 * 62.86843 * 12 4 2 15 15 H 1.00896 * 109.46923 * 307.16540 * 14 12 4 16 16 H 1.00895 * 109.46752 * 67.16193 * 14 12 4 17 17 C 1.46896 * 109.46988 * 187.16510 * 14 12 4 18 18 C 1.50699 * 109.47087 * 173.66606 * 17 14 12 19 19 C 1.37954 * 120.06294 * 107.66876 * 18 17 14 20 20 C 1.38388 * 120.12396 * 179.97438 * 19 18 17 21 21 C 1.38351 * 120.24450 * 0.04183 * 20 19 18 22 22 C 1.37996 * 120.11986 * 359.97438 * 21 20 19 23 23 C 1.39373 * 119.87629 * 359.72944 * 22 21 20 24 Xx 1.57003 * 120.12153 * 180.27363 * 23 22 21 25 24 O 1.42000 * 120.00147 * 165.29798 * 24 23 22 26 25 O 1.41999 * 119.99773 * 345.30141 * 24 23 22 27 26 H 1.09004 * 109.56836 * 303.25909 * 6 4 2 28 27 H 1.09001 * 109.57442 * 63.49765 * 6 4 2 29 28 H 1.09003 * 117.50398 * 359.72035 * 8 7 6 30 29 H 1.08992 * 117.50789 * 144.77967 * 8 7 6 31 30 H 1.09006 * 117.50048 * 215.10906 * 9 7 6 32 31 H 1.08998 * 117.50419 * 0.14195 * 9 7 6 33 32 H 1.09005 * 109.57285 * 186.24408 * 10 7 6 34 33 H 1.09001 * 109.56858 * 65.88186 * 10 7 6 35 34 H 1.08999 * 109.47858 * 296.56535 * 11 10 7 36 35 H 1.09009 * 109.47414 * 176.56260 * 11 10 7 37 36 H 1.09007 * 109.47135 * 293.66630 * 17 14 12 38 37 H 1.09001 * 109.47128 * 53.66017 * 17 14 12 39 38 H 1.08000 * 119.93810 * 359.97289 * 19 18 17 40 39 H 1.07997 * 119.88028 * 180.02562 * 20 19 18 41 40 H 1.07997 * 119.93943 * 179.97438 * 21 20 19 42 41 H 1.07998 * 120.06377 * 180.02562 * 22 21 20 43 42 H 0.96696 * 114.00454 * 185.69773 * 25 24 23 44 43 H 0.96708 * 113.99582 * 180.02562 * 26 24 23 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 1 1.2766 -2.1267 0.1680 6 6 3.0231 -1.2888 1.1142 7 6 3.8376 -2.5840 1.0468 8 6 3.3547 -3.7705 1.8807 9 6 4.6121 -3.0032 2.2955 10 6 4.4676 -2.8825 -0.3169 11 6 3.3721 -2.8492 -1.3869 12 6 2.6659 -1.4931 -1.3509 13 1 1.9230 -1.4502 -2.1473 14 7 3.6532 -0.4230 -1.5460 15 1 3.2092 0.4730 -1.4113 16 1 4.4022 -0.5308 -0.8786 17 6 4.1964 -0.5004 -2.9086 18 6 5.0908 0.6859 -3.1611 19 6 6.4588 0.5193 -3.2229 20 6 7.2812 1.6078 -3.4552 21 6 6.7373 2.8684 -3.6258 22 6 5.3702 3.0466 -3.5655 23 6 4.5368 1.9529 -3.3380 24 8 2.1195 1.0217 -3.3570 25 8 2.4332 3.4510 -3.1354 26 1 3.6854 -0.4336 0.9793 27 1 2.5271 -1.2172 2.0822 28 1 2.4576 -3.6301 2.4837 29 1 3.4889 -4.7678 1.4620 30 1 5.5735 -3.4959 2.1498 31 1 4.5422 -2.3582 3.1714 32 1 4.9293 -3.8698 -0.2976 33 1 5.2221 -2.1291 -0.5432 34 1 2.6489 -3.6409 -1.1914 35 1 3.8192 -3.0000 -2.3696 36 1 4.7722 -1.4195 -3.0186 37 1 3.3768 -0.4971 -3.6272 38 1 6.8888 -0.4624 -3.0898 39 1 8.3517 1.4728 -3.5032 40 1 7.3837 3.7144 -3.8064 41 1 4.9465 4.0310 -3.6992 42 1 1.1799 1.2467 -3.3968 43 1 1.4668 3.4707 -3.1054 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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) 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 REAL300018538967.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:02:30 Heat of formation + Delta-G solvation = 108.585643 kcal Electronic energy + Delta-G solvation = -27439.551929 eV Core-core repulsion = 23610.179486 eV Total energy + Delta-G solvation = -3829.372443 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 1.41 seconds Orbital eigenvalues (eV) -43.17447 -41.23326 -39.15188 -38.47399 -35.30050 -33.95555 -33.32216 -33.16544 -32.59957 -32.48333 -32.28230 -28.88718 -27.90371 -24.90715 -24.46539 -23.60148 -23.34922 -22.90259 -20.34160 -20.06167 -19.49212 -18.75627 -17.77019 -17.29984 -17.24596 -16.66359 -16.53373 -16.43731 -15.88673 -15.53283 -15.35135 -15.24373 -15.06329 -14.93581 -14.82081 -14.46847 -14.36270 -14.06174 -13.85930 -13.78419 -13.29673 -13.21140 -12.94904 -12.61516 -12.48282 -12.26061 -11.88902 -11.47907 -11.25007 -11.23890 -11.16894 -11.11691 -10.78545 -10.01290 -9.30134 -9.14160 -8.68981 -6.37473 -3.32312 -1.17995 -0.90410 0.75530 1.50854 1.98439 2.32601 2.48837 2.60273 2.72589 2.83619 2.99724 3.01345 3.09263 3.15512 3.28699 3.34582 3.39312 3.52584 3.63227 3.66559 3.76261 3.79503 3.88168 3.89727 4.01486 4.07567 4.13373 4.19553 4.21722 4.34118 4.35734 4.40708 4.54152 4.57937 4.61956 4.63002 4.71031 4.81486 4.90015 5.09742 5.11337 5.24824 5.29905 6.35512 6.63510 8.92458 9.21321 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.661 6.661 2 C 0.492 3.508 3 O -0.685 6.685 4 C -0.176 4.176 5 H 0.106 0.894 6 C -0.073 4.073 7 C -0.143 4.143 8 C -0.165 4.165 9 C -0.170 4.170 10 C -0.092 4.092 11 C -0.140 4.140 12 C 0.061 3.939 13 H 0.131 0.869 14 N -0.492 5.492 15 H 0.448 0.552 16 H 0.407 0.593 17 C 0.044 3.956 18 C -0.136 4.136 19 C -0.064 4.064 20 C -0.111 4.111 21 C -0.053 4.053 22 C -0.111 4.111 23 C 0.299 3.701 24 O -0.680 6.680 25 O -0.580 6.580 26 H 0.065 0.935 27 H 0.081 0.919 28 H 0.098 0.902 29 H 0.096 0.904 30 H 0.095 0.905 31 H 0.098 0.902 32 H 0.087 0.913 33 H 0.059 0.941 34 H 0.107 0.893 35 H 0.081 0.919 36 H 0.132 0.868 37 H 0.162 0.838 38 H 0.169 0.831 39 H 0.162 0.838 40 H 0.170 0.830 41 H 0.177 0.823 42 H 0.350 0.650 43 H 0.356 0.644 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.696 -5.526 -7.782 20.991 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 -0.573 6.573 2 C 0.325 3.675 3 O -0.602 6.602 4 C -0.197 4.197 5 H 0.124 0.876 6 C -0.111 4.111 7 C -0.143 4.143 8 C -0.202 4.202 9 C -0.207 4.207 10 C -0.129 4.129 11 C -0.178 4.178 12 C -0.042 4.042 13 H 0.149 0.851 14 N 0.000 5.000 15 H 0.297 0.703 16 H 0.239 0.761 17 C -0.079 4.079 18 C -0.137 4.137 19 C -0.082 4.082 20 C -0.129 4.129 21 C -0.071 4.071 22 C -0.128 4.128 23 C 0.285 3.715 24 O -0.512 6.512 25 O -0.408 6.408 26 H 0.084 0.916 27 H 0.100 0.900 28 H 0.117 0.883 29 H 0.114 0.886 30 H 0.114 0.886 31 H 0.116 0.884 32 H 0.105 0.895 33 H 0.077 0.923 34 H 0.125 0.875 35 H 0.100 0.900 36 H 0.150 0.850 37 H 0.179 0.821 38 H 0.186 0.814 39 H 0.179 0.821 40 H 0.187 0.813 41 H 0.194 0.806 42 H 0.189 0.811 43 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges 19.682 -5.488 -7.971 21.933 hybrid contribution -1.858 0.223 0.321 1.899 sum 17.824 -5.265 -7.650 20.098 Atomic orbital electron populations 1.90782 1.17366 1.89631 1.59498 1.18106 0.86781 0.85322 0.77283 1.90616 1.73022 1.33494 1.63036 1.23165 0.98809 1.07759 0.89947 0.87623 1.21084 0.95911 0.93856 1.00219 1.21616 1.03399 0.97402 0.91923 1.23048 0.98741 0.95549 1.02899 1.23029 0.96149 1.03665 0.97851 1.21271 0.96168 1.02811 0.92655 1.22163 0.99868 0.95873 0.99853 1.22980 0.91066 0.85974 1.04218 0.85088 1.44824 1.18199 1.23235 1.13712 0.70343 0.76091 1.22419 1.01939 0.97721 0.85795 1.20147 0.93079 0.92078 1.08437 1.21410 0.87484 1.01690 0.97628 1.21763 1.02401 0.91711 0.96996 1.21588 0.90184 0.99381 0.95911 1.21843 0.90105 1.01467 0.99396 1.29197 0.50114 0.91576 1.00652 1.93070 1.25570 1.33427 1.99179 1.93378 1.25513 1.22333 1.99594 0.91631 0.90012 0.88310 0.88592 0.88617 0.88390 0.89488 0.92301 0.87451 0.90005 0.84960 0.82095 0.81382 0.82053 0.81298 0.80558 0.81073 0.80635 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 22. 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 -12.33 17.99 -20.23 -0.36 -12.69 16 2 C 0.49 6.12 6.72 36.00 0.24 6.36 16 3 O -0.68 -9.52 15.29 -20.23 -0.31 -9.83 16 4 C -0.18 -0.63 2.41 -91.71 -0.22 -0.85 16 5 H 0.11 0.48 8.13 -51.93 -0.42 0.06 16 6 C -0.07 -0.09 4.40 -26.56 -0.12 -0.21 16 7 C -0.14 0.37 1.97 -154.53 -0.31 0.06 16 8 C -0.17 0.26 9.93 -26.79 -0.27 -0.01 16 9 C -0.17 0.38 9.99 -26.82 -0.27 0.12 16 10 C -0.09 0.58 5.24 -26.56 -0.14 0.44 16 11 C -0.14 0.88 5.19 -26.67 -0.14 0.74 16 12 C 0.06 -0.15 2.21 -67.77 -0.15 -0.30 16 13 H 0.13 -0.17 7.96 -51.93 -0.41 -0.58 16 14 N -0.49 2.24 1.15 -108.05 -0.12 2.12 16 15 H 0.45 0.17 4.22 -39.29 -0.17 0.01 16 16 H 0.41 -2.91 5.05 -39.29 -0.20 -3.11 16 17 C 0.04 -0.34 4.30 -4.98 -0.02 -0.36 16 18 C -0.14 0.97 5.44 -104.29 -0.57 0.41 16 19 C -0.06 0.65 9.66 -39.63 -0.38 0.27 16 20 C -0.11 1.11 10.04 -39.48 -0.40 0.71 16 21 C -0.05 0.45 10.03 -39.63 -0.40 0.05 16 22 C -0.11 0.56 9.77 -39.25 -0.38 0.17 16 23 C 0.30 -0.90 9.38 -38.72 -0.36 -1.27 16 24 O -0.68 -2.18 12.72 -57.73 -0.73 -2.92 16 25 O -0.58 -3.52 17.35 -57.73 -1.00 -4.52 16 26 H 0.07 0.05 6.71 -51.93 -0.35 -0.30 16 27 H 0.08 0.31 8.10 -51.93 -0.42 -0.11 16 28 H 0.10 -0.01 8.14 -51.93 -0.42 -0.43 16 29 H 0.10 -0.25 8.14 -51.93 -0.42 -0.67 16 30 H 0.10 -0.34 8.14 -51.93 -0.42 -0.76 16 31 H 0.10 -0.14 8.14 -51.93 -0.42 -0.56 16 32 H 0.09 -0.58 8.09 -51.93 -0.42 -1.00 16 33 H 0.06 -0.53 6.63 -51.93 -0.34 -0.87 16 34 H 0.11 -0.55 8.14 -51.93 -0.42 -0.97 16 35 H 0.08 -0.76 6.73 -51.92 -0.35 -1.11 16 36 H 0.13 -1.63 6.51 -51.92 -0.34 -1.97 16 37 H 0.16 -0.88 5.75 -51.93 -0.30 -1.18 16 38 H 0.17 -2.31 7.98 -52.49 -0.42 -2.72 16 39 H 0.16 -1.97 8.06 -52.49 -0.42 -2.40 16 40 H 0.17 -1.81 8.06 -52.49 -0.42 -2.23 16 41 H 0.18 -0.77 7.86 -52.49 -0.41 -1.18 16 42 H 0.35 1.60 8.92 45.56 0.41 2.01 16 43 H 0.36 1.77 8.91 45.56 0.41 2.18 16 LS Contribution 335.56 15.07 5.06 5.06 Total: 0.00 -26.32 335.56 -8.05 -34.37 By element: Atomic # 1 Polarization: -11.22 SS G_CDS: -6.70 Total: -17.92 kcal Atomic # 6 Polarization: 10.21 SS G_CDS: -3.87 Total: 6.34 kcal Atomic # 7 Polarization: 2.24 SS G_CDS: -0.12 Total: 2.12 kcal Atomic # 8 Polarization: -27.56 SS G_CDS: -2.41 Total: -29.97 kcal Total LS contribution 5.06 Total: 5.06 kcal Total: -26.32 -8.05 -34.37 kcal The number of atoms in the molecule is 43 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. REAL300018538967.mol2 44 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 142.959 kcal (2) G-P(sol) polarization free energy of solvation -26.324 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 116.635 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.049 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -34.373 kcal (6) G-S(sol) free energy of system = (1) + (5) 108.586 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.42 seconds