Wall clock time and date at job start Mon Jan 13 2020 22:15:52 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 1.21921 * 1 3 3 O 1.21919 * 120.00296 * 2 1 4 4 C 1.50698 * 119.99827 * 180.02562 * 2 1 3 5 5 O 1.42897 * 109.47342 * 0.02562 * 4 2 1 6 6 C 1.42901 * 114.00565 * 180.02562 * 5 4 2 7 7 C 1.50694 * 109.47296 * 179.97438 * 6 5 4 8 8 C 1.36094 * 126.52925 * 89.71414 * 7 6 5 9 9 C 1.47426 * 126.44429 * 0.23688 * 8 7 6 10 10 O 1.21615 * 119.99703 * 6.38453 * 9 8 7 11 11 N 1.34772 * 119.99656 * 186.38507 * 9 8 7 12 12 C 1.46918 * 120.63269 * 6.85677 * 11 9 8 13 13 C 1.53627 * 108.54614 * 126.37141 * 12 11 9 14 14 C 1.53037 * 109.24149 * 54.85216 * 13 12 11 15 15 C 1.53000 * 109.45134 * 178.49944 * 14 13 12 16 Xx 1.57002 * 109.47069 * 295.06744 * 15 14 13 17 16 O 1.41998 * 119.99878 * 359.97438 * 16 15 14 18 17 O 1.42003 * 120.00000 * 179.97438 * 16 15 14 19 18 C 1.53044 * 109.54056 * 298.51527 * 14 13 12 20 19 C 1.46928 * 120.62846 * 187.13634 * 11 9 8 21 20 N 1.36060 * 107.10307 * 180.25772 * 8 7 6 22 21 C 1.29927 * 108.48111 * 359.97438 * 21 8 7 23 22 O 1.34057 * 109.24213 * 359.97438 * 22 21 8 24 23 H 1.08993 * 109.47162 * 240.00145 * 4 2 1 25 24 H 1.09004 * 109.46856 * 120.00029 * 4 2 1 26 25 H 1.09003 * 109.46669 * 59.99475 * 6 5 4 27 26 H 1.08999 * 109.46547 * 299.99680 * 6 5 4 28 27 H 1.09000 * 109.58989 * 246.20196 * 12 11 9 29 28 H 1.08998 * 109.58835 * 6.62524 * 12 11 9 30 29 H 1.09005 * 109.63335 * 294.86698 * 13 12 11 31 30 H 1.08994 * 109.43625 * 174.72659 * 13 12 11 32 31 H 1.09005 * 109.45674 * 58.53500 * 14 13 12 33 32 H 1.09009 * 109.46675 * 55.06133 * 15 14 13 34 33 H 1.08996 * 109.47393 * 175.05963 * 15 14 13 35 34 H 0.96699 * 113.99359 * 180.02562 * 17 16 15 36 35 H 0.96695 * 113.99815 * 179.97438 * 18 16 15 37 36 H 1.08998 * 109.49715 * 301.41429 * 19 14 13 38 37 H 1.08999 * 109.49842 * 181.31279 * 19 14 13 39 38 H 1.09003 * 109.58466 * 353.37386 * 20 11 9 40 39 H 1.09005 * 109.58746 * 113.64964 * 20 11 9 41 40 H 1.08001 * 125.37872 * 179.97438 * 22 21 8 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 1.0441 -2.3912 -0.0017 6 6 1.6585 -3.6814 -0.0017 7 6 0.5918 -4.7458 -0.0023 8 6 0.0149 -5.3140 -1.0961 9 6 0.3194 -5.0073 -2.5056 10 8 1.2387 -4.2600 -2.7804 11 7 -0.4210 -5.5551 -3.4895 12 6 -1.6238 -6.3375 -3.1741 13 6 -2.8054 -5.7580 -3.9667 14 6 -2.4482 -5.7273 -5.4544 15 6 -3.6359 -5.1857 -6.2525 16 8 -4.7118 -7.3698 -5.3678 17 8 -6.0683 -5.8942 -6.7932 18 6 -1.2333 -4.8219 -5.6706 19 6 -0.0372 -5.3862 -4.8977 20 7 -0.8961 -6.2179 -0.6441 21 6 -0.8787 -6.2055 0.6550 22 8 0.0267 -5.3112 1.0763 23 1 2.5993 -1.3633 0.8893 24 1 2.5993 -1.3624 -0.8906 25 1 2.2781 -3.7887 0.8887 26 1 2.2792 -3.7881 -0.8913 27 1 -1.4669 -7.3787 -3.4561 28 1 -1.8318 -6.2734 -2.1061 29 1 -3.0161 -4.7455 -3.6222 30 1 -3.6848 -6.3842 -3.8165 31 1 -2.2136 -6.7367 -5.7924 32 1 -3.9269 -4.2129 -5.8558 33 1 -3.3526 -5.0810 -7.2998 34 1 -5.5074 -7.9193 -5.3542 35 1 -6.7523 -6.5651 -6.6624 36 1 -1.4588 -3.8183 -5.3100 37 1 -0.9938 -4.7820 -6.7332 38 1 0.8022 -4.6942 -4.9672 39 1 0.2492 -6.3510 -5.3166 40 1 -1.4962 -6.8189 1.2945 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850767.mol2 41 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 22:15:52 Heat of formation + Delta-G solvation = -81.156724 kcal Electronic energy + Delta-G solvation = -28981.905930 eV Core-core repulsion = 24420.252652 eV Total energy + Delta-G solvation = -4561.653278 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.144 amu Computer time = 1.31 seconds Orbital eigenvalues (eV) -43.56941 -40.34271 -38.13864 -37.63260 -36.21053 -35.21398 -34.20357 -32.21349 -31.87642 -31.62326 -31.31346 -31.15470 -28.77417 -27.25300 -25.54118 -24.41272 -23.89586 -22.95983 -21.96692 -20.98325 -19.73366 -18.13935 -17.85775 -17.02413 -16.73651 -16.07720 -15.65422 -15.56743 -15.50273 -15.31180 -15.04690 -14.87819 -14.60630 -14.24090 -14.10564 -13.98071 -13.62617 -13.58458 -13.23079 -13.16076 -12.89910 -12.76523 -12.58432 -12.10672 -11.71992 -11.56451 -11.49312 -11.30857 -11.26451 -11.05442 -10.40122 -9.95269 -9.88785 -9.80036 -9.20518 -8.94048 -8.90410 -8.77652 -7.67332 -7.54285 -7.11392 -5.20530 -1.58501 0.97186 1.85718 2.40959 2.72983 3.13081 3.34168 3.62497 3.77443 3.80907 3.99942 4.28028 4.32319 4.45108 4.55026 4.76756 4.82147 4.87323 4.98751 5.07789 5.13420 5.27421 5.33377 5.39354 5.40831 5.41662 5.60465 5.66716 5.73351 5.83831 5.92121 6.16350 6.20044 6.50661 6.66232 6.70821 7.05468 7.34446 7.64166 7.80700 7.81341 8.00020 10.47482 10.91606 Molecular weight = 314.14amu Principal moments of inertia in cm(-1) A = 0.013457 B = 0.003808 C = 0.003414 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2080.168682 B = 7350.558983 C = 8199.531530 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.500 3.500 3 O -0.694 6.694 4 C 0.000 4.000 5 O -0.348 6.348 6 C 0.124 3.876 7 C 0.069 3.931 8 C -0.064 4.064 9 C 0.609 3.391 10 O -0.520 6.520 11 N -0.605 5.605 12 C 0.083 3.917 13 C -0.139 4.139 14 C -0.145 4.145 15 C 0.387 3.613 16 O -0.709 6.709 17 O -0.736 6.736 18 C -0.118 4.118 19 C 0.121 3.879 20 N -0.467 5.467 21 C 0.181 3.819 22 O -0.188 6.188 23 H 0.048 0.952 24 H 0.051 0.949 25 H 0.064 0.936 26 H 0.100 0.900 27 H 0.067 0.933 28 H 0.145 0.855 29 H 0.070 0.930 30 H 0.114 0.886 31 H 0.122 0.878 32 H 0.140 0.860 33 H 0.138 0.862 34 H 0.325 0.675 35 H 0.326 0.674 36 H 0.089 0.911 37 H 0.093 0.907 38 H 0.109 0.891 39 H 0.076 0.924 40 H 0.257 0.743 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.131 -20.926 -9.101 22.919 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 -0.589 6.589 2 C 0.334 3.666 3 O -0.611 6.611 4 C -0.078 4.078 5 O -0.267 6.267 6 C 0.047 3.953 7 C 0.012 3.988 8 C -0.184 4.184 9 C 0.397 3.603 10 O -0.395 6.395 11 N -0.339 5.339 12 C -0.039 4.039 13 C -0.177 4.177 14 C -0.163 4.163 15 C 0.344 3.656 16 O -0.539 6.539 17 O -0.567 6.567 18 C -0.156 4.156 19 C -0.002 4.002 20 N -0.197 5.197 21 C -0.046 4.046 22 O -0.073 6.073 23 H 0.066 0.934 24 H 0.070 0.930 25 H 0.082 0.918 26 H 0.118 0.882 27 H 0.085 0.915 28 H 0.161 0.839 29 H 0.089 0.911 30 H 0.132 0.868 31 H 0.140 0.860 32 H 0.158 0.842 33 H 0.156 0.844 34 H 0.159 0.841 35 H 0.160 0.840 36 H 0.108 0.892 37 H 0.111 0.889 38 H 0.127 0.873 39 H 0.094 0.906 40 H 0.272 0.728 Dipole moment (debyes) X Y Z Total from point charges -1.233 -19.525 -9.699 21.836 hybrid contribution -0.765 -1.372 0.532 1.659 sum -1.999 -20.897 -9.167 22.907 Atomic orbital electron populations 1.90639 1.17654 1.90064 1.60520 1.17956 0.86645 0.85074 0.76880 1.90684 1.74236 1.32416 1.63803 1.24110 0.94183 0.90363 0.99177 1.88173 1.32477 1.10777 1.95291 1.20970 0.88996 0.82473 1.02889 1.23527 0.96526 0.95635 0.83145 1.21254 1.00516 1.01362 0.95229 1.16727 0.81762 0.79145 0.82640 1.90833 1.30928 1.35037 1.82698 1.47856 1.27462 1.53231 1.05358 1.22733 0.81946 0.93845 1.05362 1.22340 1.00766 1.03648 0.90943 1.22498 0.90709 1.03842 0.99241 1.31953 0.58579 0.71942 1.03135 1.93406 1.33361 1.49828 1.77353 1.93430 1.38786 1.45080 1.79379 1.22103 0.91711 0.99357 1.02439 1.21521 0.96395 1.02246 0.80022 1.70427 1.19219 1.20262 1.09764 1.28137 0.92233 0.92879 0.91367 1.84420 1.43108 1.43569 1.36217 0.93421 0.93048 0.91829 0.88234 0.91466 0.83854 0.91091 0.86812 0.85999 0.84175 0.84375 0.84056 0.84019 0.89250 0.88853 0.87333 0.90574 0.72789 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -25.31 17.40 -26.63 -0.46 -25.77 16 2 C 0.50 17.21 8.13 36.00 0.29 17.50 16 3 O -0.69 -25.49 18.00 -20.22 -0.36 -25.85 16 4 C 0.00 0.00 6.50 36.00 0.23 0.24 16 5 O -0.35 -8.78 9.86 -55.08 -0.54 -9.33 16 6 C 0.12 2.30 6.00 36.00 0.22 2.52 16 7 C 0.07 1.15 7.07 -35.08 -0.25 0.90 16 8 C -0.06 -1.01 6.68 -83.02 -0.55 -1.56 16 9 C 0.61 9.53 7.67 -12.52 -0.10 9.43 16 10 O -0.52 -9.53 14.21 5.26 0.07 -9.46 16 11 N -0.61 -6.96 2.97 -173.77 -0.52 -7.48 16 12 C 0.08 0.85 6.14 -3.49 -0.02 0.83 16 13 C -0.14 -1.23 5.23 -26.39 -0.14 -1.37 16 14 C -0.14 -0.80 1.86 -90.58 -0.17 -0.97 16 15 C 0.39 1.86 9.01 37.16 0.33 2.20 16 16 O -0.71 -9.99 14.55 -57.73 -0.84 -10.83 16 17 O -0.74 -11.95 17.78 -57.73 -1.03 -12.98 16 18 C -0.12 -0.55 5.36 -26.61 -0.14 -0.69 16 19 C 0.12 0.96 6.44 -3.71 -0.02 0.93 16 20 N -0.47 -5.94 7.81 -11.48 -0.09 -6.03 16 21 C 0.18 1.91 13.19 51.96 0.69 2.59 16 22 O -0.19 -2.67 10.73 6.50 0.07 -2.60 16 23 H 0.05 1.14 8.14 -51.93 -0.42 0.71 16 24 H 0.05 1.27 8.14 -51.93 -0.42 0.84 16 25 H 0.06 1.01 8.14 -51.93 -0.42 0.59 16 26 H 0.10 1.79 6.38 -51.93 -0.33 1.46 16 27 H 0.07 0.64 8.14 -51.93 -0.42 0.22 16 28 H 0.14 1.70 4.08 -61.61 -0.25 1.45 16 29 H 0.07 0.67 8.14 -51.93 -0.42 0.24 16 30 H 0.11 1.23 5.86 -51.93 -0.30 0.93 16 31 H 0.12 0.73 8.03 -51.93 -0.42 0.31 16 32 H 0.14 0.36 8.14 -51.92 -0.42 -0.06 16 33 H 0.14 0.09 8.14 -51.93 -0.42 -0.33 16 34 H 0.33 4.24 8.90 45.56 0.41 4.65 16 35 H 0.33 4.68 8.90 45.56 0.41 5.09 16 36 H 0.09 0.49 8.14 -51.93 -0.42 0.07 16 37 H 0.09 0.12 8.14 -51.93 -0.42 -0.30 16 38 H 0.11 1.02 7.00 -51.93 -0.36 0.66 16 39 H 0.08 0.46 8.14 -51.93 -0.42 0.04 16 40 H 0.26 1.14 8.06 -52.49 -0.42 0.72 16 LS Contribution 341.20 15.07 5.14 5.14 Total: -1.00 -51.67 341.20 -3.69 -55.36 By element: Atomic # 1 Polarization: 22.78 SS G_CDS: -5.51 Total: 17.27 kcal Atomic # 6 Polarization: 32.18 SS G_CDS: 0.37 Total: 32.55 kcal Atomic # 7 Polarization: -12.91 SS G_CDS: -0.61 Total: -13.51 kcal Atomic # 8 Polarization: -93.72 SS G_CDS: -3.09 Total: -96.82 kcal Total LS contribution 5.14 Total: 5.14 kcal Total: -51.67 -3.69 -55.36 kcal The number of atoms in the molecule is 40 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. REAL300009850767.mol2 41 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 -25.796 kcal (2) G-P(sol) polarization free energy of solvation -51.669 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -77.465 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.692 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.361 kcal (6) G-S(sol) free energy of system = (1) + (5) -81.157 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.31 seconds