Wall clock time and date at job start Mon Jan 13 2020 22:06:19 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 1.21926 * 119.99831 * 2 1 4 4 C 1.50703 * 120.00174 * 179.97438 * 2 1 3 5 5 O 1.42903 * 109.46866 * 359.97438 * 4 2 1 6 6 C 1.42896 * 113.99397 * 180.02562 * 5 4 2 7 7 C 1.50699 * 109.47014 * 180.02562 * 6 5 4 8 8 C 1.36095 * 126.52658 * 89.99987 * 7 6 5 9 9 C 1.47419 * 126.44580 * 0.02562 * 8 7 6 10 10 O 1.21615 * 120.00258 * 359.71136 * 9 8 7 11 11 N 1.34775 * 120.00181 * 179.71671 * 9 8 7 12 12 C 1.47031 * 125.64646 * 0.02562 * 11 9 8 13 13 C 1.54327 * 107.26879 * 181.04030 * 12 11 9 14 14 C 1.55156 * 102.94181 * 22.19441 * 13 12 11 15 15 C 1.53004 * 111.00144 * 206.42086 * 14 13 12 16 Xx 1.56993 * 109.47079 * 185.00134 * 15 14 13 17 16 O 1.42001 * 120.00264 * 359.97438 * 16 15 14 18 17 O 1.42007 * 120.00174 * 180.02562 * 16 15 14 19 18 C 1.47422 * 125.65218 * 179.97438 * 11 9 8 20 19 N 1.36068 * 107.10719 * 179.74298 * 8 7 6 21 20 C 1.29938 * 108.47229 * 0.25924 * 20 8 7 22 21 O 1.34055 * 109.24588 * 0.02562 * 21 20 8 23 22 H 1.09001 * 109.46861 * 240.00439 * 4 2 1 24 23 H 1.08999 * 109.47270 * 120.00067 * 4 2 1 25 24 H 1.09002 * 109.47327 * 60.00790 * 6 5 4 26 25 H 1.09000 * 109.47639 * 300.00057 * 6 5 4 27 26 H 1.08998 * 109.88059 * 61.62395 * 12 11 9 28 27 H 1.08994 * 109.87878 * 300.45675 * 12 11 9 29 28 H 1.09001 * 110.71763 * 140.55775 * 13 12 11 30 29 H 1.08997 * 110.71798 * 263.82943 * 13 12 11 31 30 H 1.08999 * 111.00338 * 82.57390 * 14 13 12 32 31 H 1.09000 * 109.47186 * 305.00391 * 15 14 13 33 32 H 1.09005 * 109.47115 * 64.99783 * 15 14 13 34 33 H 0.96700 * 113.99866 * 180.02562 * 17 16 15 35 34 H 0.96695 * 113.99995 * 179.97438 * 18 16 15 36 35 H 1.09000 * 110.36378 * 37.05323 * 19 11 9 37 36 H 1.09001 * 110.46274 * 274.77499 * 19 11 9 38 37 H 1.08004 * 125.37405 * 180.02562 * 21 20 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 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 8 1.0441 -2.3913 0.0017 6 6 1.6588 -3.6813 0.0029 7 6 0.5922 -4.7459 0.0033 8 6 0.0193 -5.3190 -1.0901 9 6 0.3257 -5.0155 -2.4998 10 8 1.1611 -4.1751 -2.7732 11 7 -0.3201 -5.6692 -3.4856 12 6 -1.3484 -6.7032 -3.2978 13 6 -1.7797 -7.1807 -4.7005 14 6 -0.5669 -6.7934 -5.5875 15 6 -0.9982 -6.5685 -7.0381 16 8 1.5615 -6.3044 -7.3368 17 8 0.1241 -6.0668 -9.3184 18 6 -0.1133 -5.4654 -4.9310 19 7 -0.8850 -6.2293 -0.6373 20 6 -0.8718 -6.2116 0.6619 21 8 0.0233 -5.3067 1.0824 22 1 2.5994 -1.3624 0.8907 23 1 2.5994 -1.3632 -0.8893 24 1 2.2789 -3.7875 0.8930 25 1 2.2789 -3.7892 -0.8870 26 1 -2.2044 -6.2830 -2.7698 27 1 -0.9352 -7.5385 -2.7326 28 1 -1.9353 -8.2595 -4.7097 29 1 -2.6786 -6.6575 -5.0265 30 1 0.2178 -7.5475 -5.5272 31 1 -1.5203 -7.4529 -7.4033 32 1 -1.6635 -5.7066 -7.0900 33 1 2.2788 -6.1330 -7.9621 34 1 0.9597 -5.9149 -9.7808 35 1 0.9399 -5.2789 -5.1408 36 1 -0.7235 -4.6366 -5.2901 37 1 -1.4853 -6.8286 1.3019 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300009850738.mol2 38 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 22:06:19 Heat of formation + Delta-G solvation = -79.234912 kcal Electronic energy + Delta-G solvation = -26614.598065 eV Core-core repulsion = 22208.565742 eV Total energy + Delta-G solvation = -4406.032323 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 300.128 amu Computer time = 1.70 seconds Orbital eigenvalues (eV) -43.51361 -40.30560 -38.09670 -37.56743 -36.14756 -34.99375 -33.40334 -32.15473 -31.81362 -31.40500 -31.24345 -30.12478 -27.87963 -26.72582 -25.23107 -24.13869 -22.96914 -21.95170 -21.10178 -19.93470 -18.13949 -17.94200 -17.11625 -16.78850 -16.56882 -15.71100 -15.48975 -15.43005 -15.29555 -14.81587 -14.54339 -14.39068 -14.14946 -13.90939 -13.83435 -13.52710 -13.27643 -13.02269 -12.89004 -12.78973 -12.69919 -12.49243 -11.88658 -11.63084 -11.41513 -11.27960 -11.14991 -10.79104 -10.19603 -9.98026 -9.88255 -9.18946 -8.89961 -8.86119 -8.83852 -7.61687 -7.48611 -7.05806 -5.22248 -1.67106 0.99138 1.91332 2.37033 2.63192 3.16788 3.25946 3.37628 3.61915 3.76549 3.81006 4.07520 4.31956 4.35735 4.48225 4.64015 4.77965 4.86095 4.90957 5.15750 5.36927 5.38277 5.41503 5.42896 5.47376 5.61304 5.69372 5.80229 5.94097 6.07661 6.25627 6.71512 6.77657 7.11733 7.34876 7.60089 7.78275 7.85934 8.01776 10.52999 10.97294 Molecular weight = 300.13amu Principal moments of inertia in cm(-1) A = 0.013559 B = 0.004245 C = 0.003478 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2064.532491 B = 6594.276396 C = 8049.647185 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 0.501 3.499 3 O -0.694 6.694 4 C 0.000 4.000 5 O -0.347 6.347 6 C 0.125 3.875 7 C 0.070 3.930 8 C -0.063 4.063 9 C 0.622 3.378 10 O -0.506 6.506 11 N -0.614 5.614 12 C 0.118 3.882 13 C -0.107 4.107 14 C -0.162 4.162 15 C 0.384 3.616 16 O -0.700 6.700 17 O -0.734 6.734 18 C 0.115 3.885 19 N -0.469 5.469 20 C 0.177 3.823 21 O -0.189 6.189 22 H 0.047 0.953 23 H 0.052 0.948 24 H 0.064 0.936 25 H 0.098 0.902 26 H 0.088 0.912 27 H 0.085 0.915 28 H 0.106 0.894 29 H 0.091 0.909 30 H 0.137 0.863 31 H 0.144 0.856 32 H 0.142 0.858 33 H 0.330 0.670 34 H 0.328 0.672 35 H 0.106 0.894 36 H 0.077 0.923 37 H 0.255 0.745 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.122 -27.210 -6.096 29.043 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 0.335 3.665 3 O -0.611 6.611 4 C -0.079 4.079 5 O -0.266 6.266 6 C 0.047 3.953 7 C 0.013 3.987 8 C -0.183 4.183 9 C 0.410 3.590 10 O -0.380 6.380 11 N -0.349 5.349 12 C -0.005 4.005 13 C -0.145 4.145 14 C -0.181 4.181 15 C 0.340 3.660 16 O -0.530 6.530 17 O -0.564 6.564 18 C -0.007 4.007 19 N -0.198 5.198 20 C -0.051 4.051 21 O -0.074 6.074 22 H 0.066 0.934 23 H 0.070 0.930 24 H 0.082 0.918 25 H 0.116 0.884 26 H 0.106 0.894 27 H 0.103 0.897 28 H 0.124 0.876 29 H 0.110 0.890 30 H 0.154 0.846 31 H 0.161 0.839 32 H 0.159 0.841 33 H 0.165 0.835 34 H 0.162 0.838 35 H 0.124 0.876 36 H 0.096 0.904 37 H 0.271 0.729 Dipole moment (debyes) X Y Z Total from point charges -9.649 -26.937 -5.644 29.164 hybrid contribution 2.135 0.082 -0.472 2.188 sum -7.514 -26.855 -6.115 28.549 Atomic orbital electron populations 1.90634 1.17668 1.90070 1.60549 1.17952 0.86637 0.85072 0.76850 1.90683 1.74241 1.32400 1.63807 1.24115 0.94195 0.90349 0.99192 1.88176 1.32426 1.10727 1.95272 1.20946 0.88963 0.82595 1.02753 1.23539 0.96375 0.95665 0.83161 1.21159 1.00812 1.01430 0.94888 1.16252 0.80503 0.80309 0.81973 1.90909 1.32815 1.31732 1.82550 1.48018 1.40673 1.40543 1.05703 1.22053 0.92244 0.91745 0.94471 1.22958 0.94925 1.03689 0.92960 1.23626 1.01878 1.02706 0.89883 1.31636 0.53557 1.04554 0.76220 1.93415 1.30578 1.97061 1.31910 1.93405 1.26445 1.97373 1.39200 1.22336 1.05180 0.94173 0.79027 1.70740 1.19138 1.19863 1.10092 1.27990 0.92952 0.92972 0.91227 1.84416 1.43444 1.43334 1.36213 0.93445 0.92965 0.91819 0.88448 0.89403 0.89672 0.87601 0.89042 0.84571 0.83850 0.84066 0.83522 0.83777 0.87608 0.90437 0.72906 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.68 -25.93 17.40 -26.63 -0.46 -26.40 16 2 C 0.50 17.70 8.13 36.01 0.29 17.99 16 3 O -0.69 -26.10 18.00 -20.23 -0.36 -26.46 16 4 C 0.00 0.00 6.50 36.01 0.23 0.23 16 5 O -0.35 -9.10 9.86 -55.08 -0.54 -9.64 16 6 C 0.12 2.43 5.93 36.01 0.21 2.64 16 7 C 0.07 1.21 7.07 -35.08 -0.25 0.96 16 8 C -0.06 -1.01 6.83 -83.02 -0.57 -1.58 16 9 C 0.62 10.46 7.85 -12.52 -0.10 10.36 16 10 O -0.51 -10.54 15.06 5.26 0.08 -10.46 16 11 N -0.61 -7.32 3.33 -171.77 -0.57 -7.89 16 12 C 0.12 0.83 5.52 -3.06 -0.02 0.81 16 13 C -0.11 -0.21 6.42 -24.90 -0.16 -0.37 16 14 C -0.16 -0.76 2.63 -88.46 -0.23 -1.00 16 15 C 0.38 1.33 9.13 37.16 0.34 1.67 16 16 O -0.70 -10.60 15.66 -57.73 -0.90 -11.50 16 17 O -0.73 -11.67 17.78 -57.73 -1.03 -12.69 16 18 C 0.12 1.16 6.07 -2.52 -0.02 1.14 16 19 N -0.47 -5.77 8.84 -11.48 -0.10 -5.87 16 20 C 0.18 1.82 13.19 51.96 0.69 2.50 16 21 O -0.19 -2.72 10.73 6.50 0.07 -2.65 16 22 H 0.05 1.17 8.14 -51.93 -0.42 0.74 16 23 H 0.05 1.35 8.14 -51.93 -0.42 0.93 16 24 H 0.06 1.05 8.14 -51.93 -0.42 0.63 16 25 H 0.10 1.86 6.48 -51.93 -0.34 1.53 16 26 H 0.09 0.68 7.75 -51.93 -0.40 0.27 16 27 H 0.09 0.60 7.63 -51.93 -0.40 0.21 16 28 H 0.11 -0.07 8.14 -51.93 -0.42 -0.49 16 29 H 0.09 -0.02 8.04 -51.93 -0.42 -0.44 16 30 H 0.14 0.81 7.94 -51.93 -0.41 0.40 16 31 H 0.14 -0.17 8.14 -51.93 -0.42 -0.59 16 32 H 0.14 0.08 7.96 -51.93 -0.41 -0.33 16 33 H 0.33 4.66 8.90 45.56 0.41 5.06 16 34 H 0.33 4.71 8.90 45.56 0.41 5.11 16 35 H 0.11 1.46 7.28 -51.93 -0.38 1.08 16 36 H 0.08 0.72 7.90 -51.93 -0.41 0.31 16 37 H 0.26 1.03 8.06 -52.48 -0.42 0.60 16 LS Contribution 329.49 15.07 4.97 4.97 Total: -1.00 -54.89 329.49 -3.33 -58.22 By element: Atomic # 1 Polarization: 19.92 SS G_CDS: -4.89 Total: 15.02 kcal Atomic # 6 Polarization: 34.95 SS G_CDS: 0.43 Total: 35.37 kcal Atomic # 7 Polarization: -13.09 SS G_CDS: -0.67 Total: -13.76 kcal Atomic # 8 Polarization: -96.66 SS G_CDS: -3.15 Total: -99.82 kcal Total LS contribution 4.97 Total: 4.97 kcal Total: -54.89 -3.33 -58.22 kcal The number of atoms in the molecule is 37 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. REAL300009850738.mol2 38 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 -21.019 kcal (2) G-P(sol) polarization free energy of solvation -54.891 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -75.910 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.325 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.216 kcal (6) G-S(sol) free energy of system = (1) + (5) -79.235 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.70 seconds