Wall clock time and date at job start Mon Jan 13 2020 21:44:28 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 1.22265 * 1 3 3 O 1.22262 * 120.00169 * 2 1 4 4 C 1.47741 * 119.99699 * 180.02562 * 2 1 3 5 5 C 1.39963 * 120.47481 * 359.97438 * 4 2 1 6 6 C 1.38482 * 118.34288 * 179.97438 * 5 4 2 7 7 C 1.39266 * 119.20493 * 0.02562 * 6 5 4 8 8 C 1.48340 * 119.55989 * 179.97438 * 7 6 5 9 9 O 1.21489 * 119.99986 * 0.02562 * 8 7 6 10 10 N 1.34777 * 120.00258 * 179.97438 * 8 7 6 11 11 C 1.39549 * 120.00148 * 185.28668 * 10 8 7 12 12 C 1.37878 * 119.65213 * 213.70893 * 11 10 8 13 13 C 1.40277 * 119.56898 * 179.97438 * 12 11 10 14 14 C 1.40771 * 120.97611 * 180.08369 * 13 12 11 15 15 C 1.35721 * 119.99691 * 179.97438 * 14 13 12 16 16 C 1.40470 * 120.84405 * 0.27504 * 15 14 13 17 Xx 1.57000 * 119.71986 * 179.72965 * 16 15 14 18 17 O 1.42003 * 120.00063 * 359.97438 * 17 16 15 19 18 O 1.42002 * 120.00077 * 180.02562 * 17 16 15 20 19 C 1.38438 * 120.55984 * 359.46091 * 16 15 14 21 20 C 1.40173 * 119.50289 * 0.51374 * 20 16 15 22 21 C 1.40767 * 120.98218 * 179.78947 * 21 20 16 23 22 C 1.35858 * 119.90586 * 179.97438 * 22 21 20 24 23 N 1.32763 * 120.88523 * 0.26902 * 7 6 5 25 24 C 1.31389 * 121.80926 * 359.43889 * 24 7 6 26 25 H 1.08004 * 120.82603 * 359.95814 * 5 4 2 27 26 H 1.07999 * 120.39255 * 180.02562 * 6 5 4 28 27 H 0.97004 * 119.99788 * 5.27754 * 10 8 7 29 28 H 1.08003 * 120.21669 * 0.05669 * 12 11 10 30 29 H 1.08004 * 120.00076 * 0.02562 * 14 13 12 31 30 H 1.08002 * 119.58032 * 180.02562 * 15 14 13 32 31 H 0.96703 * 114.00010 * 180.02562 * 18 17 16 33 32 H 0.96705 * 114.00161 * 179.97438 * 19 17 16 34 33 H 1.08007 * 120.24784 * 180.25580 * 20 16 15 35 34 H 1.07996 * 120.04391 * 359.94789 * 22 21 20 36 35 H 1.08000 * 119.55399 * 179.97438 * 23 22 21 37 36 H 1.08004 * 119.64475 * 180.30961 * 25 24 7 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 1.2226 0.0000 0.0000 3 8 1.8340 1.0588 0.0000 4 6 1.9613 -1.2795 -0.0006 5 6 1.2715 -2.4974 -0.0006 6 6 2.0080 -3.6701 -0.0017 7 6 3.3988 -3.5991 -0.0022 8 6 4.1955 -4.8504 -0.0028 9 8 3.6342 -5.9278 -0.0033 10 7 5.5420 -4.7920 -0.0038 11 6 6.2911 -5.9641 -0.1157 12 6 7.5014 -6.0650 0.5370 13 6 8.2528 -7.2441 0.4238 14 6 9.4913 -7.3798 1.0789 15 6 10.2016 -8.5298 0.9561 16 6 9.7203 -9.5935 0.1751 17 8 11.8133 -11.0206 0.7170 18 8 10.0861 -11.9885 -0.7422 19 6 8.5034 -9.4935 -0.4773 20 6 7.7539 -8.3145 -0.3632 21 6 6.5147 -8.1775 -1.0169 22 6 5.8062 -7.0251 -0.8909 23 7 4.0213 -2.4264 0.0037 24 6 3.3598 -1.2912 -0.0007 25 1 0.1917 -2.5218 0.0005 26 1 1.5096 -4.6282 -0.0021 27 1 5.9904 -3.9353 0.0732 28 1 7.8680 -5.2420 1.1328 29 1 9.8760 -6.5691 1.6800 30 1 11.1509 -8.6267 1.4620 31 1 12.2610 -11.8664 0.5778 32 1 10.6757 -12.7547 -0.7615 33 1 8.1362 -10.3161 -1.0731 34 1 6.1281 -8.9871 -1.6180 35 1 4.8563 -6.9260 -1.3952 36 1 3.9019 -0.3570 -0.0007 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=WATER REAL300009850677.mol2 37 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 21:44:28 Heat of formation + Delta-G solvation = -5.323300 kcal Electronic energy + Delta-G solvation = -26452.544543 eV Core-core repulsion = 22100.573907 eV Total energy + Delta-G solvation = -4351.970636 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.098 amu Computer time = 1.06 seconds Orbital eigenvalues (eV) -42.34621 -41.60102 -40.59714 -39.21558 -37.98786 -35.70677 -35.14988 -34.07191 -33.47304 -33.14098 -32.57648 -32.55914 -31.28095 -29.87485 -26.60579 -24.90443 -24.58011 -24.07815 -23.43300 -22.22140 -20.93685 -19.67086 -19.19296 -18.14175 -17.75668 -17.59337 -17.17858 -16.66717 -16.49795 -16.18169 -15.88281 -15.79567 -15.70063 -15.37814 -15.35127 -15.18312 -15.15013 -14.73705 -14.63165 -14.29304 -14.22762 -13.97025 -13.75374 -13.47264 -13.16010 -12.34178 -11.80698 -11.52298 -11.35673 -11.22648 -11.19405 -10.99674 -10.97444 -10.54915 -10.41488 -10.27925 -10.20437 -9.92516 -9.80212 -9.11160 -6.58820 -2.86436 -1.14613 -0.74803 -0.59565 0.09013 0.51892 1.17103 1.52808 1.66807 2.49402 2.65405 2.82384 2.87153 3.09846 3.27703 3.41079 3.41678 3.55396 3.63940 3.77294 3.88918 3.91674 3.95421 4.01244 4.20266 4.24098 4.32516 4.46096 4.56993 4.60322 4.73855 4.83637 4.89517 4.93283 5.06555 5.14150 5.16042 5.19341 5.44277 5.59533 6.04413 6.40915 6.50020 6.59048 6.78815 7.74877 8.09210 Molecular weight = 324.10amu Principal moments of inertia in cm(-1) A = 0.038814 B = 0.002125 C = 0.002036 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 721.209059 B =13174.877209 C =13751.463399 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.507 3.493 3 O -0.712 6.712 4 C -0.189 4.189 5 C -0.047 4.047 6 C -0.108 4.108 7 C 0.062 3.938 8 C 0.592 3.408 9 O -0.524 6.524 10 N -0.646 5.646 11 C 0.168 3.832 12 C -0.116 4.116 13 C -0.032 4.032 14 C -0.013 4.013 15 C -0.119 4.119 16 C 0.319 3.681 17 O -0.736 6.736 18 O -0.753 6.753 19 C -0.073 4.073 20 C -0.034 4.034 21 C -0.067 4.067 22 C -0.110 4.110 23 N -0.452 5.452 24 C 0.137 3.863 25 H 0.144 0.856 26 H 0.172 0.828 27 H 0.436 0.564 28 H 0.183 0.817 29 H 0.223 0.777 30 H 0.182 0.818 31 H 0.333 0.667 32 H 0.332 0.668 33 H 0.180 0.820 34 H 0.165 0.835 35 H 0.138 0.862 36 H 0.172 0.828 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.377 -16.517 1.230 24.006 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 -0.635 6.635 2 C 0.345 3.655 3 O -0.630 6.630 4 C -0.193 4.193 5 C -0.073 4.073 6 C -0.129 4.129 7 C -0.076 4.076 8 C 0.379 3.621 9 O -0.399 6.399 10 N -0.291 5.291 11 C 0.073 3.927 12 C -0.137 4.137 13 C -0.032 4.032 14 C -0.029 4.029 15 C -0.136 4.136 16 C 0.314 3.686 17 O -0.567 6.567 18 O -0.584 6.584 19 C -0.091 4.091 20 C -0.035 4.035 21 C -0.086 4.086 22 C -0.129 4.129 23 N -0.164 5.164 24 C -0.022 4.022 25 H 0.162 0.838 26 H 0.190 0.810 27 H 0.277 0.723 28 H 0.201 0.799 29 H 0.240 0.760 30 H 0.199 0.801 31 H 0.168 0.832 32 H 0.166 0.834 33 H 0.197 0.803 34 H 0.182 0.818 35 H 0.156 0.844 36 H 0.190 0.810 Dipole moment (debyes) X Y Z Total from point charges 16.794 -15.585 1.345 22.951 hybrid contribution 0.182 -1.703 -0.415 1.763 sum 16.976 -17.288 0.930 24.248 Atomic orbital electron populations 1.90696 1.19040 1.91097 1.62675 1.17232 0.85818 0.86352 0.76072 1.90693 1.74132 1.35678 1.62489 1.23240 0.97513 0.98714 0.99832 1.21967 1.01782 0.90694 0.92819 1.22182 0.93490 0.99836 0.97372 1.21170 0.92087 0.92162 1.02223 1.17738 0.82166 0.86934 0.75286 1.90792 1.71419 1.29000 1.48651 1.43243 1.05230 1.10229 1.70379 1.18057 0.92312 0.87050 0.95245 1.21177 0.93817 0.98429 1.00242 1.18270 0.95291 0.93440 0.96229 1.21519 0.90335 0.93797 0.97288 1.21375 1.05227 0.87159 0.99871 1.28630 0.81085 0.52921 1.05998 1.93446 1.50378 1.34867 1.78046 1.93444 1.46494 1.39167 1.79298 1.21842 0.89051 0.99058 0.99115 1.17657 0.95215 0.89431 1.01212 1.21048 0.91221 0.98362 0.97930 1.21093 1.01064 0.93027 0.97745 1.67512 1.40050 0.97304 1.11491 1.22944 0.90319 0.96237 0.92720 0.83788 0.81047 0.72275 0.79944 0.76046 0.80129 0.83192 0.83367 0.80328 0.81779 0.84382 0.81047 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -48.49 17.31 17.90 0.31 -48.18 16 2 C 0.51 31.29 8.02 70.33 0.56 31.85 16 3 O -0.71 -47.46 17.27 17.91 0.31 -47.15 16 4 C -0.19 -8.72 5.89 -19.95 -0.12 -8.84 16 5 C -0.05 -1.79 9.71 22.75 0.22 -1.57 16 6 C -0.11 -3.22 9.62 22.58 0.22 -3.00 16 7 C 0.06 1.72 6.75 41.94 0.28 2.00 16 8 C 0.59 13.14 7.54 86.93 0.66 13.80 16 9 O -0.52 -13.13 13.97 -3.68 -0.05 -13.18 16 10 N -0.65 -9.64 5.30 -305.77 -1.62 -11.26 16 11 C 0.17 1.98 6.25 38.27 0.24 2.22 16 12 C -0.12 -0.63 9.69 22.68 0.22 -0.41 16 13 C -0.03 -0.18 5.74 -21.25 -0.12 -0.30 16 14 C -0.01 -0.02 9.73 22.31 0.22 0.20 16 15 C -0.12 -1.03 9.65 22.23 0.21 -0.82 16 16 C 0.32 5.42 9.78 22.86 0.22 5.65 16 17 O -0.74 -24.43 17.20 -127.47 -2.19 -26.63 16 18 O -0.75 -25.93 17.19 -127.47 -2.19 -28.13 16 19 C -0.07 -0.92 9.49 22.79 0.22 -0.71 16 20 C -0.03 -0.32 5.74 -21.28 -0.12 -0.44 16 21 C -0.07 -0.64 9.74 22.34 0.22 -0.42 16 22 C -0.11 -1.43 8.54 22.16 0.19 -1.24 16 23 N -0.45 -13.48 9.53 -183.81 -1.75 -15.23 16 24 C 0.14 5.22 10.76 85.15 0.92 6.14 16 25 H 0.14 5.56 7.72 -2.91 -0.02 5.53 16 26 H 0.17 4.15 7.63 -2.91 -0.02 4.13 16 27 H 0.44 5.18 8.14 -92.71 -0.75 4.42 16 28 H 0.18 -0.22 8.06 -2.91 -0.02 -0.25 16 29 H 0.22 -1.63 8.06 -2.91 -0.02 -1.65 16 30 H 0.18 1.54 7.73 -2.91 -0.02 1.52 16 31 H 0.33 9.70 8.90 -74.06 -0.66 9.04 16 32 H 0.33 10.01 8.90 -74.05 -0.66 9.35 16 33 H 0.18 2.34 7.73 -2.91 -0.02 2.32 16 34 H 0.16 0.92 8.06 -2.91 -0.02 0.89 16 35 H 0.14 2.21 6.39 -2.91 -0.02 2.19 16 36 H 0.17 6.48 7.65 -2.91 -0.02 6.46 16 Total: -1.00 -96.46 335.40 -5.23 -101.69 By element: Atomic # 1 Polarization: 46.24 SS G_CDS: -2.27 Total: 43.96 kcal Atomic # 6 Polarization: 39.87 SS G_CDS: 4.23 Total: 44.11 kcal Atomic # 7 Polarization: -23.12 SS G_CDS: -3.37 Total: -26.49 kcal Atomic # 8 Polarization: -159.45 SS G_CDS: -3.82 Total: -163.27 kcal Total: -96.46 -5.23 -101.69 kcal The number of atoms in the molecule is 36 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. REAL300009850677.mol2 37 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 96.370 kcal (2) G-P(sol) polarization free energy of solvation -96.464 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -0.094 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.229 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.693 kcal (6) G-S(sol) free energy of system = (1) + (5) -5.323 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.06 seconds