Wall clock time and date at job start Tue Jan 14 2020 11:12:49 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 1.21924 * 1 3 3 O 1.21921 * 119.99853 * 2 1 4 4 C 1.50698 * 120.00044 * 179.97438 * 2 1 3 5 5 C 1.53003 * 112.85069 * 9.66669 * 4 2 1 6 6 N 1.46495 * 109.47293 * 50.33004 * 5 4 2 7 7 C 1.34768 * 120.00134 * 179.97438 * 6 5 4 8 8 O 1.21583 * 120.00410 * 0.02562 * 7 6 5 9 9 N 1.34781 * 120.00001 * 180.02562 * 7 6 5 10 10 C 1.39188 * 119.99701 * 185.68061 * 9 7 6 11 11 C 1.35157 * 120.01062 * 25.08866 * 10 9 7 12 12 C 1.40131 * 122.28116 * 179.97438 * 11 10 9 13 13 C 1.34672 * 122.50148 * 359.97438 * 12 11 10 14 14 C 1.47648 * 120.35316 * 359.97438 * 13 12 11 15 15 C 1.48110 * 117.50449 * 0.02562 * 14 13 12 16 16 N 1.32242 * 116.67622 * 179.97438 * 15 14 13 17 Xx 1.67117 * 100.50010 * 359.97438 * 16 15 14 18 17 N 1.32733 * 125.96230 * 179.97438 * 14 13 12 19 18 C 1.53775 * 113.61561 * 140.86642 * 4 2 1 20 19 C 1.53952 * 87.02411 * 89.22762 * 19 4 2 21 20 C 1.53781 * 113.61466 * 238.47228 * 4 2 1 22 21 H 1.09006 * 109.46844 * 290.33197 * 5 4 2 23 22 H 1.09003 * 109.46973 * 170.33818 * 5 4 2 24 23 H 0.97004 * 119.99625 * 0.02562 * 6 5 4 25 24 H 0.96996 * 120.00341 * 5.67888 * 9 7 6 26 25 H 1.07994 * 118.86314 * 0.02562 * 11 10 9 27 26 H 1.07999 * 118.75111 * 180.02562 * 12 11 10 28 27 H 1.08005 * 119.82430 * 180.02562 * 13 12 11 29 28 H 1.09001 * 113.61381 * 203.74874 * 19 4 2 30 29 H 1.09007 * 113.61097 * 334.64649 * 19 4 2 31 30 H 1.09005 * 113.53783 * 270.81708 * 20 19 4 32 31 H 1.08999 * 113.74525 * 139.94675 * 20 19 4 33 32 H 1.09008 * 113.61658 * 25.34338 * 21 4 2 34 33 H 1.08996 * 113.62037 * 156.17024 * 21 4 2 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 6 1.0661 -2.5147 -0.2356 6 7 0.2328 -2.2772 -1.4168 7 6 -0.6490 -3.2137 -1.8188 8 8 -0.7532 -4.2557 -1.2010 9 7 -1.4153 -2.9954 -2.9059 10 6 -2.4073 -3.9081 -3.2527 11 6 -2.9555 -4.7026 -2.3067 12 6 -3.9569 -5.6371 -2.6027 13 6 -4.4423 -5.8079 -3.8472 14 6 -3.9245 -4.9977 -4.9677 15 6 -2.8658 -4.0076 -4.6639 16 7 -2.4136 -3.2914 -5.6794 17 7 -4.3201 -5.0735 -6.2324 18 6 3.2272 -1.2925 -0.8887 19 6 3.9984 -0.7878 0.3445 20 6 2.9188 -1.4696 1.2017 21 1 0.4278 -2.6658 0.6350 22 1 1.6786 -3.4021 -0.3954 23 1 0.3162 -1.4460 -1.9100 24 1 -1.2755 -2.2023 -3.4465 25 1 -2.6104 -4.6138 -1.2873 26 1 -4.3553 -6.2427 -1.8021 27 1 -5.2150 -6.5409 -4.0265 28 1 3.5364 -2.2833 -1.2216 29 1 3.1790 -0.5677 -1.7014 30 1 4.0082 0.2982 0.4374 31 1 4.9880 -1.2310 0.4550 32 1 2.6221 -0.8875 2.0743 33 1 3.1425 -2.5089 1.4423 RHF calculation, no. of doubly occupied orbitals= 52 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 REAL300013458609.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 11:12:49 Heat of formation + Delta-G solvation = 77.109867 kcal Electronic energy + Delta-G solvation = -22298.931678 eV Core-core repulsion = 18672.533237 eV Total energy + Delta-G solvation = -3626.398441 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 273.113 amu Computer time = 4.50 seconds Orbital eigenvalues (eV) -40.69153 -39.27616 -38.38508 -35.68915 -35.20396 -34.40358 -33.99205 -32.25257 -31.75500 -28.91420 -27.41806 -25.55492 -25.00774 -23.12554 -21.77925 -21.16732 -20.33064 -19.90308 -18.31652 -17.36861 -16.53877 -16.01900 -15.73882 -15.28467 -15.09251 -14.70594 -14.38123 -13.99446 -13.81330 -13.48178 -13.30795 -13.10233 -12.79476 -12.70889 -12.41233 -12.11726 -11.95470 -11.66032 -11.46166 -10.97729 -10.82947 -10.32868 -10.13102 -9.90890 -9.55424 -9.49341 -8.60634 -8.13189 -7.85029 -7.70959 -7.61899 -7.12786 -1.82773 -0.36961 1.51567 1.80900 2.51798 3.08239 3.47201 3.66044 4.24802 4.30105 4.42054 4.90724 4.98543 5.07448 5.36337 5.38910 5.39980 5.51754 5.75634 5.78940 5.91576 6.00892 6.06424 6.09588 6.23503 6.24575 6.32416 6.36019 6.45893 6.51466 6.69838 6.76287 6.77860 6.86074 6.95916 7.11936 7.26185 8.10991 8.63411 10.42113 10.82858 Molecular weight = 273.11amu Principal moments of inertia in cm(-1) A = 0.034089 B = 0.004345 C = 0.004199 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 821.192422 B = 6442.093190 C = 6666.649667 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.686 6.686 2 C 0.512 3.488 3 O -0.686 6.686 4 C -0.167 4.167 5 C 0.176 3.824 6 N -0.696 5.696 7 C 0.703 3.297 8 O -0.576 6.576 9 N -0.666 5.666 10 C 0.249 3.751 11 C -0.166 4.166 12 C 0.000 4.000 13 C -0.134 4.134 14 C 0.196 3.804 15 C 0.147 3.853 16 N -0.374 5.374 17 N -0.305 5.305 18 C -0.120 4.120 19 C -0.128 4.128 20 C -0.112 4.112 21 H 0.065 0.935 22 H 0.055 0.945 23 H 0.406 0.594 24 H 0.414 0.586 25 H 0.174 0.826 26 H 0.151 0.849 27 H 0.162 0.838 28 H 0.066 0.934 29 H 0.063 0.937 30 H 0.096 0.904 31 H 0.051 0.949 32 H 0.063 0.937 33 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.328 -13.570 -2.382 14.772 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 -0.602 6.602 2 C 0.347 3.653 3 O -0.601 6.601 4 C -0.170 4.170 5 C 0.052 3.948 6 N -0.347 5.347 7 C 0.403 3.597 8 O -0.455 6.455 9 N -0.309 5.309 10 C 0.142 3.858 11 C -0.193 4.193 12 C -0.024 4.024 13 C -0.161 4.161 14 C -0.034 4.034 15 C -0.087 4.087 16 N -0.131 5.131 17 N -0.062 5.062 18 C -0.157 4.157 19 C -0.166 4.166 20 C -0.151 4.151 21 H 0.083 0.917 22 H 0.073 0.927 23 H 0.241 0.759 24 H 0.251 0.749 25 H 0.191 0.809 26 H 0.169 0.831 27 H 0.179 0.821 28 H 0.084 0.916 29 H 0.081 0.919 30 H 0.114 0.886 31 H 0.069 0.931 32 H 0.082 0.918 33 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges -5.399 -13.259 -4.423 14.984 hybrid contribution 0.270 0.256 0.179 0.413 sum -5.129 -13.003 -4.244 14.608 Atomic orbital electron populations 1.90658 1.17353 1.90091 1.62084 1.17627 0.85970 0.85086 0.76657 1.90628 1.73923 1.33575 1.61978 1.23810 0.94928 1.00503 0.97795 1.21013 0.91435 0.96175 0.86172 1.45031 1.39336 1.19093 1.31285 1.15805 0.79258 0.84428 0.80164 1.90831 1.71270 1.26371 1.56992 1.42609 1.34552 1.24263 1.29507 1.17585 0.90164 0.93270 0.84793 1.21100 0.97787 0.98740 1.01707 1.20917 0.91473 0.93729 0.96294 1.21603 1.06111 0.99674 0.88663 1.26466 0.93762 0.88058 0.95093 1.24879 0.97631 0.93016 0.93213 1.87837 0.96283 1.09416 1.19603 1.87946 0.93243 1.15815 1.09244 1.22744 0.96152 0.99664 0.97180 1.22756 0.95530 1.02083 0.96194 1.22588 0.96316 0.99466 0.96690 0.91653 0.92658 0.75857 0.74933 0.80886 0.83131 0.82082 0.91583 0.91866 0.88602 0.93052 0.91810 0.91151 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 87. 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 -0.69 -21.71 16.07 -20.23 -0.33 -22.04 16 2 C 0.51 14.97 6.59 36.00 0.24 15.21 16 3 O -0.69 -22.23 16.15 -20.23 -0.33 -22.56 16 4 C -0.17 -3.73 1.04 -154.85 -0.16 -3.89 16 5 C 0.18 3.54 4.77 -4.04 -0.02 3.52 16 6 N -0.70 -13.51 4.74 -65.23 -0.31 -13.82 16 7 C 0.70 12.46 8.33 -86.92 -0.72 11.73 16 8 O -0.58 -10.79 13.50 5.29 0.07 -10.72 16 9 N -0.67 -10.01 5.36 -12.63 -0.07 -10.08 16 10 C 0.25 3.37 6.64 -81.29 -0.54 2.83 16 11 C -0.17 -1.91 8.58 -39.97 -0.34 -2.25 16 12 C 0.00 0.00 9.83 -40.13 -0.39 -0.40 16 13 C -0.13 -1.06 10.27 -37.00 -0.38 -1.44 16 14 C 0.20 2.38 7.36 -79.59 -0.59 1.79 16 15 C 0.15 2.06 7.33 -79.31 -0.58 1.48 16 16 N -0.37 -6.09 18.95 35.14 0.67 -5.42 16 17 N -0.31 -4.30 19.05 34.97 0.67 -3.63 16 18 C -0.12 -2.35 7.07 -25.83 -0.18 -2.53 16 19 C -0.13 -2.46 7.64 -25.83 -0.20 -2.66 16 20 C -0.11 -2.20 7.22 -25.92 -0.19 -2.39 16 21 H 0.07 1.40 8.14 -51.93 -0.42 0.97 16 22 H 0.06 1.00 7.98 -51.93 -0.41 0.59 16 23 H 0.41 8.18 7.43 -40.82 -0.30 7.88 16 24 H 0.41 5.85 8.77 -40.82 -0.36 5.49 16 25 H 0.17 2.29 5.60 -52.49 -0.29 2.00 16 26 H 0.15 0.60 8.06 -52.49 -0.42 0.17 16 27 H 0.16 0.77 8.06 -52.48 -0.42 0.34 16 28 H 0.07 1.11 7.99 -51.93 -0.41 0.70 16 29 H 0.06 1.32 8.09 -51.93 -0.42 0.90 16 30 H 0.10 2.11 7.03 -51.93 -0.37 1.74 16 31 H 0.05 0.81 8.14 -51.93 -0.42 0.39 16 32 H 0.06 1.33 8.09 -51.92 -0.42 0.91 16 33 H 0.07 1.15 8.10 -51.93 -0.42 0.73 16 LS Contribution 287.99 15.07 4.34 4.34 Total: -1.00 -35.67 287.99 -4.45 -40.12 By element: Atomic # 1 Polarization: 27.91 SS G_CDS: -5.10 Total: 22.81 kcal Atomic # 6 Polarization: 25.06 SS G_CDS: -4.06 Total: 21.01 kcal Atomic # 7 Polarization: -33.91 SS G_CDS: 0.95 Total: -32.96 kcal Atomic # 8 Polarization: -54.74 SS G_CDS: -0.58 Total: -55.32 kcal Total LS contribution 4.34 Total: 4.34 kcal Total: -35.67 -4.45 -40.12 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. REAL300013458609.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 117.227 kcal (2) G-P(sol) polarization free energy of solvation -35.671 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 81.556 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.446 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -40.117 kcal (6) G-S(sol) free energy of system = (1) + (5) 77.110 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.50 seconds