Wall clock time and date at job start Tue Jan 14 2020 11:19:58 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 1.22288 * 1 3 3 O 1.22301 * 120.00336 * 2 1 4 4 C 1.47541 * 120.00110 * 180.02562 * 2 1 3 5 5 C 1.39695 * 120.15789 * 0.02562 * 4 2 1 6 6 C 1.37945 * 119.84027 * 180.02562 * 5 4 2 7 7 C 1.50700 * 119.91987 * 179.97438 * 6 5 4 8 8 N 1.46504 * 109.46902 * 90.00169 * 7 6 5 9 9 C 1.34770 * 119.99891 * 179.97438 * 8 7 6 10 10 O 1.21583 * 119.99892 * 359.97438 * 9 8 7 11 11 N 1.34777 * 120.00480 * 179.97438 * 9 8 7 12 12 C 1.39181 * 120.00569 * 185.67443 * 11 9 8 13 13 C 1.35165 * 120.00623 * 25.09400 * 12 11 9 14 14 C 1.40122 * 122.27970 * 179.97438 * 13 12 11 15 15 C 1.34670 * 122.50553 * 359.97438 * 14 13 12 16 16 C 1.47645 * 120.35197 * 0.02562 * 15 14 13 17 17 C 1.48110 * 117.49963 * 359.70749 * 16 15 14 18 18 N 1.32255 * 116.67171 * 179.70857 * 17 16 15 19 Xx 1.67121 * 100.49971 * 0.45048 * 18 17 16 20 19 N 1.32730 * 125.96801 * 179.97438 * 16 15 14 21 20 C 1.38365 * 120.15480 * 0.26622 * 6 5 4 22 21 C 1.38408 * 120.32244 * 359.45561 * 21 6 5 23 22 C 1.37900 * 120.15673 * 0.54581 * 22 21 6 24 23 H 1.08002 * 120.07735 * 0.03670 * 5 4 2 25 24 H 1.08996 * 109.47002 * 329.99532 * 7 6 5 26 25 H 1.08999 * 109.46632 * 209.99275 * 7 6 5 27 26 H 0.96998 * 120.00341 * 359.97438 * 8 7 6 28 27 H 0.97007 * 119.99263 * 5.95761 * 11 9 8 29 28 H 1.07999 * 118.86188 * 359.97438 * 13 12 11 30 29 H 1.08005 * 118.74406 * 179.97438 * 14 13 12 31 30 H 1.07999 * 119.82321 * 180.02562 * 15 14 13 32 31 H 1.07995 * 119.83704 * 179.70647 * 21 6 5 33 32 H 1.07999 * 119.91996 * 180.26995 * 22 21 6 34 33 H 1.08004 * 120.07985 * 179.74946 * 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 1.2229 0.0000 0.0000 3 8 1.8345 1.0591 0.0000 4 6 1.9606 -1.2777 -0.0006 5 6 1.2655 -2.4895 -0.0017 6 6 1.9619 -3.6802 -0.0016 7 6 1.2138 -4.9885 -0.0022 8 7 0.9720 -5.4121 -1.3837 9 6 0.3148 -6.5625 -1.6305 10 8 -0.0769 -7.2490 -0.7067 11 7 0.0919 -6.9521 -2.9013 12 6 -0.6875 -8.0762 -3.1582 13 6 -1.6123 -8.4776 -2.2578 14 6 -2.4227 -9.6013 -2.4678 15 6 -2.3373 -10.3578 -3.5787 16 6 -1.3645 -10.0216 -4.6372 17 6 -0.5081 -8.8318 -4.4262 18 7 0.3614 -8.5492 -5.3818 19 7 -1.1861 -10.6869 -5.7718 20 6 3.3455 -3.6763 0.0050 21 6 4.0409 -2.4796 0.0003 22 6 3.3580 -1.2815 0.0003 23 1 0.1855 -2.4939 -0.0027 24 1 0.2607 -4.8622 0.5113 25 1 1.8060 -5.7457 0.5116 26 1 1.2849 -4.8646 -2.1207 27 1 0.4781 -6.4512 -3.6369 28 1 -1.7308 -7.9127 -1.3450 29 1 -3.1432 -9.8710 -1.7097 30 1 -2.9839 -11.2148 -3.6958 31 1 3.8855 -4.6116 0.0098 32 1 5.1209 -2.4841 0.0011 33 1 3.9019 -0.3485 0.0008 RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300013458622.mol2 34 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 11:19:58 Heat of formation + Delta-G solvation = 43.990279 kcal Electronic energy + Delta-G solvation = -23281.097645 eV Core-core repulsion = 19424.122228 eV Total energy + Delta-G solvation = -3856.975416 eV No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 295.097 amu Computer time = 4.41 seconds Orbital eigenvalues (eV) -41.94204 -40.64770 -39.65400 -38.90157 -36.54375 -35.94907 -35.10441 -35.01922 -33.14045 -32.14017 -31.78503 -29.55757 -27.20835 -26.33806 -24.63293 -23.41078 -22.48196 -22.09464 -21.35086 -20.32116 -19.51170 -18.40582 -17.64389 -17.19419 -16.70967 -16.58131 -16.44308 -16.33092 -16.08502 -15.70619 -15.48030 -15.16121 -14.90191 -14.81486 -14.74667 -14.03099 -13.91278 -13.72274 -13.36047 -13.26622 -12.94787 -12.57288 -12.50121 -11.97212 -11.80132 -11.40632 -11.05910 -10.49659 -10.38517 -10.23299 -9.85807 -9.84904 -9.74813 -9.21609 -8.86067 -2.80794 -1.30580 0.11542 0.34052 0.52123 0.97578 1.33736 1.84536 2.46223 2.50178 2.68450 3.07248 3.34841 3.55197 3.56060 3.61271 3.89645 4.05444 4.11677 4.21569 4.25462 4.38446 4.52003 4.55486 4.66345 4.74609 4.77889 5.02471 5.03843 5.09839 5.19082 5.25448 5.33642 5.46409 5.47371 5.53050 5.66685 5.73295 5.85050 6.04840 6.66995 7.21424 7.81963 8.18889 Molecular weight = 295.10amu Principal moments of inertia in cm(-1) A = 0.026419 B = 0.002966 C = 0.002923 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1059.596831 B = 9439.088052 C = 9575.449961 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.728 6.728 2 C 0.497 3.503 3 O -0.730 6.730 4 C -0.185 4.185 5 C -0.066 4.066 6 C -0.118 4.118 7 C 0.194 3.806 8 N -0.722 5.722 9 C 0.710 3.290 10 O -0.582 6.582 11 N -0.661 5.661 12 C 0.217 3.783 13 C -0.147 4.147 14 C 0.019 3.981 15 C -0.119 4.119 16 C 0.199 3.801 17 C 0.151 3.849 18 N -0.461 5.461 19 N -0.306 5.306 20 C -0.076 4.076 21 C -0.124 4.124 22 C -0.086 4.086 23 H 0.110 0.890 24 H 0.074 0.926 25 H 0.101 0.899 26 H 0.410 0.590 27 H 0.419 0.581 28 H 0.167 0.833 29 H 0.202 0.798 30 H 0.203 0.797 31 H 0.168 0.832 32 H 0.162 0.838 33 H 0.109 0.891 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.278 -27.880 -2.317 28.167 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 -0.646 6.646 2 C 0.337 3.663 3 O -0.649 6.649 4 C -0.187 4.187 5 C -0.085 4.085 6 C -0.118 4.118 7 C 0.071 3.929 8 N -0.376 5.376 9 C 0.410 3.590 10 O -0.460 6.460 11 N -0.305 5.305 12 C 0.112 3.888 13 C -0.175 4.175 14 C -0.005 4.005 15 C -0.145 4.145 16 C -0.028 4.028 17 C -0.082 4.082 18 N -0.219 5.219 19 N -0.064 5.064 20 C -0.094 4.094 21 C -0.142 4.142 22 C -0.105 4.105 23 H 0.128 0.872 24 H 0.093 0.907 25 H 0.119 0.881 26 H 0.245 0.755 27 H 0.257 0.743 28 H 0.184 0.816 29 H 0.219 0.781 30 H 0.219 0.781 31 H 0.186 0.814 32 H 0.179 0.821 33 H 0.127 0.873 Dipole moment (debyes) X Y Z Total from point charges -2.523 -28.466 -3.890 28.841 hybrid contribution 0.140 1.514 -0.358 1.562 sum -2.382 -26.952 -4.248 27.388 Atomic orbital electron populations 1.90642 1.19371 1.91550 1.63071 1.17615 0.85888 0.87227 0.75533 1.90647 1.74363 1.36723 1.63200 1.21879 0.96190 0.96995 1.03645 1.21232 0.99724 0.91257 0.96305 1.19809 0.94578 0.93115 1.04329 1.20040 0.99952 0.91602 0.81340 1.45182 1.60123 1.22255 1.10029 1.15717 0.79176 0.81899 0.82163 1.90887 1.56726 1.55262 1.43150 1.42370 1.52869 1.27039 1.08240 1.17713 0.92635 0.86845 0.91596 1.21302 0.94329 1.00653 1.01182 1.21389 0.94114 0.89239 0.95708 1.22266 0.99701 1.04466 0.88080 1.27609 0.93525 0.87386 0.94299 1.24646 0.97968 0.89585 0.96044 1.87882 0.97339 1.25148 1.11536 1.87983 0.93205 1.09373 1.15843 1.21553 0.92635 0.99135 0.96083 1.21440 1.01432 0.90847 1.00469 1.21514 0.92800 0.99574 0.96575 0.87238 0.90739 0.88061 0.75466 0.74336 0.81595 0.78136 0.78077 0.81409 0.82088 0.87302 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 69. 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 -0.73 -53.53 17.24 17.82 0.31 -53.23 16 2 C 0.50 34.00 8.01 70.28 0.56 34.56 16 3 O -0.73 -54.14 17.25 17.77 0.31 -53.83 16 4 C -0.19 -9.55 5.87 -20.11 -0.12 -9.67 16 5 C -0.07 -2.75 9.25 22.55 0.21 -2.54 16 6 C -0.12 -3.35 5.24 -19.90 -0.10 -3.45 16 7 C 0.19 4.24 5.80 85.63 0.50 4.74 16 8 N -0.72 -14.12 5.55 -482.31 -2.68 -16.80 16 9 C 0.71 14.48 8.33 179.06 1.49 15.97 16 10 O -0.58 -13.93 13.50 -3.98 -0.05 -13.98 16 11 N -0.66 -11.76 5.36 -312.15 -1.67 -13.43 16 12 C 0.22 3.75 6.64 40.07 0.27 4.01 16 13 C -0.15 -1.81 8.58 22.02 0.19 -1.62 16 14 C 0.02 0.08 9.83 21.91 0.22 0.29 16 15 C -0.12 -0.72 10.27 23.94 0.25 -0.47 16 16 C 0.20 3.37 7.36 44.12 0.32 3.70 16 17 C 0.15 3.16 7.33 44.50 0.33 3.48 16 18 N -0.46 -12.58 18.95 -42.74 -0.81 -13.39 16 19 N -0.31 -6.82 19.04 -43.28 -0.82 -7.65 16 20 C -0.08 -1.84 9.69 22.34 0.22 -1.62 16 21 C -0.12 -3.60 10.03 22.23 0.22 -3.38 16 22 C -0.09 -3.65 9.60 22.55 0.22 -3.44 16 23 H 0.11 4.87 7.65 -2.91 -0.02 4.85 16 24 H 0.07 1.78 8.08 -2.39 -0.02 1.76 16 25 H 0.10 1.83 8.08 -2.39 -0.02 1.81 16 26 H 0.41 7.20 8.49 -92.71 -0.79 6.41 16 27 H 0.42 6.70 8.77 -92.70 -0.81 5.88 16 28 H 0.17 2.44 5.60 -2.91 -0.02 2.43 16 29 H 0.20 -0.88 8.06 -2.91 -0.02 -0.91 16 30 H 0.20 -0.22 8.06 -2.91 -0.02 -0.24 16 31 H 0.17 2.53 8.06 -2.91 -0.02 2.51 16 32 H 0.16 3.34 8.06 -2.91 -0.02 3.32 16 33 H 0.11 4.93 7.65 -2.91 -0.02 4.91 16 Total: -1.00 -96.57 305.27 -2.46 -99.02 By element: Atomic # 1 Polarization: 34.52 SS G_CDS: -1.79 Total: 32.73 kcal Atomic # 6 Polarization: 35.80 SS G_CDS: 4.76 Total: 40.56 kcal Atomic # 7 Polarization: -45.29 SS G_CDS: -5.99 Total: -51.28 kcal Atomic # 8 Polarization: -121.60 SS G_CDS: 0.56 Total: -121.04 kcal Total: -96.57 -2.46 -99.02 kcal The number of atoms in the molecule is 33 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. REAL300013458622.mol2 34 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 143.015 kcal (2) G-P(sol) polarization free energy of solvation -96.566 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 46.449 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.459 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.024 kcal (6) G-S(sol) free energy of system = (1) + (5) 43.990 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.42 seconds