Wall clock time and date at job start Mon Jan 13 2020 22:29:04 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 1.21919 * 1 3 3 O 1.21923 * 120.00297 * 2 1 4 4 C 1.50699 * 120.00136 * 179.97438 * 2 1 3 5 5 O 1.42904 * 109.46785 * 0.02562 * 4 2 1 6 6 C 1.35912 * 116.99634 * 179.97438 * 5 4 2 7 7 C 1.38808 * 119.99030 * 359.72108 * 6 5 4 8 8 C 1.38284 * 120.24302 * 179.76602 * 7 6 5 9 9 C 1.37966 * 120.20468 * 0.51123 * 8 7 6 10 10 C 1.39607 * 119.96611 * 359.74614 * 9 8 7 11 11 C 1.47854 * 120.11944 * 179.97438 * 10 9 8 12 12 O 1.21546 * 120.00124 * 128.57760 * 11 10 9 13 13 N 1.34776 * 119.99800 * 308.58538 * 11 10 9 14 14 C 1.46885 * 120.47390 * 3.55899 * 13 11 10 15 15 C 1.52881 * 109.00613 * 235.45265 * 14 13 11 16 16 C 1.52758 * 109.16222 * 307.68284 * 15 14 13 17 17 C 1.53393 * 113.52855 * 188.80503 * 16 15 14 18 18 C 1.53847 * 86.98221 * 89.33561 * 17 16 15 19 19 C 1.53002 * 113.60400 * 139.72136 * 18 17 16 20 Xx 1.56995 * 109.46913 * 87.44128 * 19 18 17 21 20 O 1.42008 * 119.99765 * 150.00130 * 20 19 18 22 21 O 1.41992 * 120.00245 * 330.00168 * 20 19 18 23 22 C 1.53419 * 113.48480 * 286.64768 * 16 15 14 24 23 C 1.52756 * 113.00261 * 57.66404 * 16 15 14 25 24 C 1.46882 * 120.47167 * 183.83538 * 13 11 10 26 25 C 1.38504 * 119.98355 * 179.97438 * 6 5 4 27 26 H 1.08999 * 109.47679 * 240.00219 * 4 2 1 28 27 H 1.09004 * 109.47456 * 120.00262 * 4 2 1 29 28 H 1.08004 * 119.87778 * 0.02562 * 7 6 5 30 29 H 1.07998 * 119.89974 * 180.25921 * 8 7 6 31 30 H 1.08000 * 120.01730 * 179.76949 * 9 8 7 32 31 H 1.08997 * 109.58160 * 355.27766 * 14 13 11 33 32 H 1.09000 * 109.58873 * 115.70431 * 14 13 11 34 33 H 1.09002 * 109.60348 * 187.71485 * 15 14 13 35 34 H 1.08999 * 109.39949 * 67.52954 * 15 14 13 36 35 H 1.09001 * 113.63135 * 203.85908 * 17 16 15 37 36 H 1.09000 * 113.63251 * 334.81282 * 17 16 15 38 37 H 1.08998 * 113.60717 * 270.59945 * 18 17 16 39 38 H 1.09000 * 109.46946 * 207.44172 * 19 18 17 40 39 H 1.09001 * 109.47217 * 327.43629 * 19 18 17 41 40 H 0.96693 * 113.99666 * 179.97438 * 21 20 19 42 41 H 0.96697 * 114.00240 * 180.02562 * 22 20 19 43 42 H 1.09003 * 113.63348 * 25.13482 * 23 16 15 44 43 H 1.08993 * 113.63204 * 156.10028 * 23 16 15 45 44 H 1.09002 * 109.53789 * 182.32686 * 24 16 15 46 45 H 1.08998 * 109.53990 * 62.09502 * 24 16 15 47 46 H 1.08996 * 109.59231 * 244.28999 * 25 13 11 48 47 H 1.09004 * 109.58543 * 4.57818 * 25 13 11 49 48 H 1.07996 * 120.09832 * 359.95484 * 26 6 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 8 1.0440 -2.3912 0.0005 6 6 1.5636 -3.6471 0.0004 7 6 2.9397 -3.8287 -0.0054 8 6 3.4739 -5.1042 -0.0006 9 6 2.6423 -6.2051 -0.0007 10 6 1.2570 -6.0324 -0.0002 11 6 0.3626 -7.2098 -0.0009 12 8 -0.5275 -7.2973 0.8222 13 7 0.5344 -8.1861 -0.9140 14 6 1.6539 -8.1295 -1.8633 15 6 1.1043 -8.2184 -3.2871 16 6 0.1925 -9.4391 -3.3973 17 6 -0.2450 -9.7488 -4.8345 18 6 1.0175 -10.6210 -4.9445 19 6 0.7920 -11.9330 -5.6987 20 8 1.4781 -12.7515 -8.0587 21 8 0.7202 -10.4256 -7.8041 22 6 0.9536 -10.7711 -3.4146 23 6 -0.9643 -9.4121 -2.4000 24 6 -0.3985 -9.3187 -0.9780 25 6 0.7196 -4.7453 0.0008 26 1 2.5994 -1.3625 0.8906 27 1 2.5994 -1.3632 -0.8894 28 1 3.5956 -2.9707 -0.0094 29 1 4.5455 -5.2391 -0.0009 30 1 3.0628 -7.1998 -0.0007 31 1 2.1914 -7.1895 -1.7387 32 1 2.3292 -8.9657 -1.6822 33 1 1.9297 -8.3152 -3.9924 34 1 0.5349 -7.3166 -3.5123 35 1 -1.1742 -10.3154 -4.8959 36 1 -0.2339 -8.8792 -5.4917 37 1 1.8951 -10.0767 -5.2933 38 1 1.5012 -12.6816 -5.3455 39 1 -0.2247 -12.2838 -5.5215 40 1 1.5762 -12.5108 -8.9900 41 1 0.8805 -10.3760 -8.7564 42 1 1.9287 -10.7235 -2.9298 43 1 0.3558 -11.6201 -3.0834 44 1 -1.5523 -10.3245 -2.4991 45 1 -1.5964 -8.5465 -2.5983 46 1 0.1287 -10.2408 -0.7332 47 1 -1.2113 -9.1631 -0.2685 48 1 -0.3513 -4.6054 0.0019 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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=-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 REAL300009850806.mol2 49 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 22:29:04 Heat of formation + Delta-G solvation = -63.295346 kcal Electronic energy + Delta-G solvation = -32869.011987 eV Core-core repulsion = 28124.713821 eV Total energy + Delta-G solvation = -4744.298167 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 349.180 amu Computer time = 1.73 seconds Orbital eigenvalues (eV) -41.67907 -40.31540 -39.24023 -37.39404 -36.53026 -36.30253 -32.71565 -32.36790 -31.98343 -31.79079 -31.33616 -31.07887 -29.96425 -28.41801 -27.07148 -26.84240 -24.93279 -24.06062 -22.98985 -22.20083 -21.30481 -20.21025 -18.85201 -18.17359 -17.84113 -16.90667 -16.50492 -16.14838 -15.89399 -15.86000 -15.44487 -15.30900 -15.25627 -15.23716 -14.61076 -14.42748 -14.28951 -14.00390 -13.87070 -13.77777 -13.53381 -13.37695 -13.29966 -13.12756 -13.05794 -12.81150 -12.64139 -12.30412 -12.20197 -12.01266 -11.97974 -11.78886 -11.70448 -11.14004 -11.05906 -10.86966 -10.77801 -10.36295 -10.08980 -10.00568 -9.97917 -9.08599 -8.95825 -8.91307 -7.94410 -7.83437 -7.69718 -7.31895 -5.34144 -1.74692 0.99841 1.48834 2.44424 2.68807 3.10000 3.23555 3.37232 3.55577 3.67825 3.78514 3.79982 3.90682 4.05704 4.22631 4.39383 4.49890 4.56198 4.65351 4.71610 4.77347 4.79829 4.86250 4.94447 4.99555 5.05708 5.14658 5.20502 5.22210 5.29078 5.33005 5.38328 5.41918 5.47059 5.50196 5.57202 5.64507 5.73783 5.89712 5.97363 6.13923 6.25190 6.34197 6.38500 6.43420 6.55190 6.74511 7.02386 7.47609 7.66579 7.90562 7.93636 10.30629 10.72810 Molecular weight = 349.18amu Principal moments of inertia in cm(-1) A = 0.013746 B = 0.002240 C = 0.002098 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2036.440628 B =12497.799522 C =13345.638653 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.669 6.669 2 C 0.501 3.499 3 O -0.686 6.686 4 C -0.008 4.008 5 O -0.277 6.277 6 C 0.142 3.858 7 C -0.198 4.198 8 C -0.081 4.081 9 C -0.151 4.151 10 C -0.093 4.093 11 C 0.569 3.431 12 O -0.528 6.528 13 N -0.608 5.608 14 C 0.095 3.905 15 C -0.117 4.117 16 C -0.075 4.075 17 C -0.117 4.117 18 C -0.169 4.169 19 C 0.387 3.613 20 O -0.744 6.744 21 O -0.704 6.704 22 C -0.099 4.099 23 C -0.119 4.119 24 C 0.112 3.888 25 C -0.111 4.111 26 H 0.062 0.938 27 H 0.061 0.939 28 H 0.133 0.867 29 H 0.128 0.872 30 H 0.125 0.875 31 H 0.106 0.894 32 H 0.070 0.930 33 H 0.082 0.918 34 H 0.081 0.919 35 H 0.092 0.908 36 H 0.089 0.911 37 H 0.141 0.859 38 H 0.136 0.864 39 H 0.135 0.865 40 H 0.326 0.674 41 H 0.328 0.672 42 H 0.097 0.903 43 H 0.098 0.902 44 H 0.079 0.921 45 H 0.077 0.923 46 H 0.067 0.933 47 H 0.096 0.904 48 H 0.137 0.863 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.916 -32.731 -5.438 33.409 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 -0.583 6.583 2 C 0.334 3.666 3 O -0.603 6.603 4 C -0.086 4.086 5 O -0.189 6.189 6 C 0.094 3.906 7 C -0.217 4.217 8 C -0.099 4.099 9 C -0.169 4.169 10 C -0.096 4.096 11 C 0.358 3.642 12 O -0.404 6.404 13 N -0.342 5.342 14 C -0.027 4.027 15 C -0.155 4.155 16 C -0.075 4.075 17 C -0.155 4.155 18 C -0.187 4.187 19 C 0.345 3.655 20 O -0.575 6.575 21 O -0.534 6.534 22 C -0.136 4.136 23 C -0.157 4.157 24 C -0.010 4.010 25 C -0.130 4.130 26 H 0.080 0.920 27 H 0.080 0.920 28 H 0.151 0.849 29 H 0.146 0.854 30 H 0.143 0.857 31 H 0.124 0.876 32 H 0.088 0.912 33 H 0.101 0.899 34 H 0.099 0.901 35 H 0.111 0.889 36 H 0.108 0.892 37 H 0.159 0.841 38 H 0.154 0.846 39 H 0.153 0.847 40 H 0.160 0.840 41 H 0.162 0.838 42 H 0.115 0.885 43 H 0.116 0.884 44 H 0.098 0.902 45 H 0.096 0.904 46 H 0.086 0.914 47 H 0.114 0.886 48 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges 2.783 -32.569 -3.468 32.871 hybrid contribution 0.930 -0.122 -1.919 2.136 sum 3.713 -32.691 -5.387 33.339 Atomic orbital electron populations 1.90677 1.17408 1.89845 1.60322 1.17892 0.86702 0.84808 0.77197 1.90717 1.74163 1.31799 1.63656 1.24595 0.94454 0.89335 1.00203 1.86412 1.35855 1.10630 1.85954 1.19302 0.91631 0.86833 0.92827 1.21572 0.94441 0.98844 1.06826 1.20811 0.99591 0.91513 0.97957 1.20938 0.91632 0.98949 1.05418 1.19412 0.93577 0.92400 1.04196 1.18423 0.83483 0.81892 0.80392 1.90797 1.33561 1.78331 1.37759 1.47922 1.29109 1.23158 1.33967 1.22021 0.88578 1.04339 0.87779 1.21715 0.99346 0.97415 0.96985 1.21523 0.96227 0.93967 0.95804 1.23162 0.95515 1.00901 0.95886 1.24007 1.04699 0.96807 0.93179 1.31992 1.04157 0.97690 0.31706 1.93407 1.93306 1.45044 1.25705 1.93438 1.92946 1.42493 1.24570 1.23342 1.03299 0.99403 0.87567 1.21893 0.96603 1.03450 0.93760 1.21573 0.93826 0.88298 0.97298 1.20339 1.00428 0.88729 1.03504 0.92027 0.92045 0.84869 0.85438 0.85749 0.87561 0.91178 0.89918 0.90077 0.88941 0.89198 0.84149 0.84597 0.84663 0.83992 0.83825 0.88485 0.88396 0.90229 0.90386 0.91449 0.88569 0.84555 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.67 -24.37 17.40 -26.62 -0.46 -24.84 16 2 C 0.50 16.58 8.13 36.01 0.29 16.87 16 3 O -0.69 -24.38 18.00 -20.23 -0.36 -24.75 16 4 C -0.01 -0.21 5.30 36.01 0.19 -0.02 16 5 O -0.28 -6.77 9.67 -39.31 -0.38 -7.15 16 6 C 0.14 2.70 6.68 -39.27 -0.26 2.44 16 7 C -0.20 -3.08 9.03 -39.35 -0.36 -3.43 16 8 C -0.08 -0.95 10.03 -39.66 -0.40 -1.35 16 9 C -0.15 -1.67 7.35 -39.17 -0.29 -1.96 16 10 C -0.09 -1.28 4.98 -104.99 -0.52 -1.80 16 11 C 0.57 7.42 7.22 -12.33 -0.09 7.33 16 12 O -0.53 -8.83 16.45 5.33 0.09 -8.75 16 13 N -0.61 -5.13 2.95 -174.05 -0.51 -5.64 16 14 C 0.10 0.54 5.28 -3.89 -0.02 0.52 16 15 C -0.12 -0.54 5.18 -26.92 -0.14 -0.68 16 16 C -0.08 -0.21 0.76 -154.34 -0.12 -0.33 16 17 C -0.12 -0.38 6.70 -26.09 -0.17 -0.55 16 18 C -0.17 -0.26 3.12 -89.73 -0.28 -0.54 16 19 C 0.39 0.65 9.38 37.16 0.35 1.00 16 20 O -0.74 -10.82 17.78 -57.73 -1.03 -11.84 16 21 O -0.70 -9.36 17.00 -57.73 -0.98 -10.34 16 22 C -0.10 0.03 6.41 -26.07 -0.17 -0.14 16 23 C -0.12 -0.47 5.25 -26.69 -0.14 -0.61 16 24 C 0.11 0.69 6.29 -3.66 -0.02 0.66 16 25 C -0.11 -1.90 9.68 -39.02 -0.38 -2.28 16 26 H 0.06 1.40 7.67 -51.93 -0.40 1.00 16 27 H 0.06 1.38 7.64 -51.93 -0.40 0.98 16 28 H 0.13 2.01 6.28 -52.48 -0.33 1.68 16 29 H 0.13 1.10 8.06 -52.49 -0.42 0.68 16 30 H 0.12 0.98 7.13 -52.49 -0.37 0.61 16 31 H 0.11 0.75 4.48 -51.93 -0.23 0.51 16 32 H 0.07 0.23 7.41 -51.93 -0.38 -0.15 16 33 H 0.08 0.29 7.30 -51.93 -0.38 -0.08 16 34 H 0.08 0.56 8.14 -51.93 -0.42 0.14 16 35 H 0.09 0.19 7.85 -51.93 -0.41 -0.22 16 36 H 0.09 0.55 8.09 -51.93 -0.42 0.13 16 37 H 0.14 0.43 7.60 -51.93 -0.39 0.03 16 38 H 0.14 -0.22 8.14 -51.93 -0.42 -0.64 16 39 H 0.14 -0.24 7.84 -51.93 -0.41 -0.65 16 40 H 0.33 4.24 8.90 45.56 0.41 4.64 16 41 H 0.33 4.03 8.90 45.56 0.41 4.44 16 42 H 0.10 -0.08 7.33 -51.93 -0.38 -0.46 16 43 H 0.10 -0.24 8.03 -51.93 -0.42 -0.66 16 44 H 0.08 0.14 8.12 -51.93 -0.42 -0.28 16 45 H 0.08 0.48 8.14 -51.93 -0.42 0.06 16 46 H 0.07 0.27 8.05 -51.93 -0.42 -0.15 16 47 H 0.10 0.81 6.99 -51.93 -0.36 0.44 16 48 H 0.14 2.45 8.06 -52.49 -0.42 2.03 16 LS Contribution 392.21 15.07 5.91 5.91 Total: -1.00 -50.50 392.21 -7.68 -58.18 By element: Atomic # 1 Polarization: 21.51 SS G_CDS: -7.43 Total: 14.08 kcal Atomic # 6 Polarization: 17.66 SS G_CDS: -2.52 Total: 15.13 kcal Atomic # 7 Polarization: -5.13 SS G_CDS: -0.51 Total: -5.64 kcal Atomic # 8 Polarization: -84.53 SS G_CDS: -3.13 Total: -87.66 kcal Total LS contribution 5.91 Total: 5.91 kcal Total: -50.50 -7.68 -58.18 kcal The number of atoms in the molecule is 48 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. REAL300009850806.mol2 49 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 -5.118 kcal (2) G-P(sol) polarization free energy of solvation -50.495 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -55.613 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.683 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.178 kcal (6) G-S(sol) free energy of system = (1) + (5) -63.295 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.73 seconds