Wall clock time and date at job start Fri Jan 17 2020 00:04:14 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 1.22303 * 1 3 3 O 1.22306 * 119.99939 * 2 1 4 4 C 1.47480 * 120.00203 * 179.97438 * 2 1 3 5 5 C 1.38717 * 119.77209 * 179.97438 * 4 2 1 6 6 C 1.40193 * 119.54125 * 179.97438 * 5 4 2 7 7 C 1.40891 * 121.18389 * 180.02562 * 6 5 4 8 8 C 1.36617 * 118.14769 * 179.19969 * 7 6 5 9 9 C 1.39274 * 119.88858 * 0.82646 * 8 7 6 10 10 N 1.31154 * 121.75203 * 359.43008 * 9 8 7 11 11 C 1.33496 * 121.41275 * 359.97438 * 10 9 8 12 12 C 1.41399 * 120.81958 * 180.02562 * 11 10 9 13 13 N 1.39512 * 120.00708 * 0.02562 * 12 11 10 14 14 C 1.46506 * 119.99724 * 179.72462 * 13 12 11 15 15 C 1.50699 * 109.46928 * 180.02562 * 14 13 12 16 16 C 1.38364 * 119.87873 * 269.71993 * 15 14 13 17 17 C 1.37978 * 120.12410 * 179.76167 * 16 15 14 18 18 C 1.39391 * 119.87211 * 0.54227 * 17 16 15 19 Xx 1.57003 * 120.11775 * 179.69725 * 18 17 16 20 19 O 1.41997 * 119.99779 * 180.02562 * 19 18 17 21 20 O 1.41996 * 120.00195 * 0.02562 * 19 18 17 22 21 C 1.39382 * 119.76189 * 359.71239 * 18 17 16 23 22 C 1.37982 * 119.87364 * 0.02562 * 22 18 17 24 23 C 1.36357 * 119.97951 * 179.72902 * 12 11 10 25 24 H 1.07991 * 120.23063 * 0.02562 * 5 4 2 26 25 H 1.08003 * 120.92187 * 359.97438 * 7 6 5 27 26 H 1.07999 * 120.04975 * 180.23102 * 8 7 6 28 27 H 1.07993 * 119.12096 * 179.40766 * 9 8 7 29 28 H 0.96999 * 120.00196 * 359.72145 * 13 12 11 30 29 H 1.09004 * 109.47073 * 299.99848 * 14 13 12 31 30 H 1.09000 * 109.47212 * 59.99931 * 14 13 12 32 31 H 1.07999 * 119.93881 * 0.02657 * 16 15 14 33 32 H 1.08003 * 120.06197 * 180.23591 * 17 16 15 34 33 H 0.96702 * 114.00227 * 180.02562 * 20 19 18 35 34 H 0.96699 * 114.00612 * 180.02562 * 21 19 18 36 35 H 1.08002 * 120.06436 * 179.97438 * 22 18 17 37 36 H 1.08002 * 119.93579 * 179.97438 * 23 22 18 38 37 H 1.08004 * 119.58843 * 180.25695 * 24 12 11 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 1.2230 0.0000 0.0000 3 8 1.8346 1.0592 0.0000 4 6 1.9605 -1.2772 0.0006 5 6 3.3476 -1.2716 0.0000 6 6 4.0437 -2.4885 0.0011 7 6 5.4522 -2.5233 0.0012 8 6 6.0668 -3.7432 0.0191 9 6 5.3007 -4.9064 0.0192 10 7 3.9897 -4.8693 0.0135 11 6 3.3264 -3.7108 0.0079 12 6 1.9127 -3.6855 0.0024 13 7 1.1934 -4.8809 0.0033 14 6 -0.2714 -4.8545 0.0037 15 6 -0.7993 -6.2660 0.0054 16 6 -1.0465 -6.9108 -1.1936 17 6 -1.5252 -8.2049 -1.1980 18 6 -1.7704 -8.8585 0.0085 19 8 -2.5712 -10.9918 1.2408 20 8 -2.5712 -10.9948 -1.2187 21 6 -1.5245 -8.2023 1.2134 22 6 -1.0407 -6.9101 1.2059 23 6 1.2526 -2.4924 0.0022 24 1 3.8876 -0.3364 -0.0004 25 1 6.0299 -1.6107 -0.0001 26 1 7.1450 -3.8056 0.0234 27 1 5.7995 -5.8642 0.0237 28 1 1.6632 -5.7296 0.0037 29 1 -0.6251 -4.3336 0.8935 30 1 -0.6256 -4.3347 -0.8865 31 1 -0.8605 -6.4018 -2.1277 32 1 -1.7143 -8.7086 -2.1344 33 1 -2.9086 -11.8925 1.1408 34 1 -2.9094 -11.8949 -1.1166 35 1 -1.7132 -8.7040 2.1510 36 1 -0.8502 -6.4006 2.1389 37 1 0.1726 -2.4804 0.0022 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 REAL300018408847.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:04:14 Heat of formation + Delta-G solvation = 68.986132 kcal Electronic energy + Delta-G solvation = -25477.951081 eV Core-core repulsion = 21420.573457 eV Total energy + Delta-G solvation = -4057.377624 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.114 amu Computer time = 3.90 seconds Orbital eigenvalues (eV) -40.60701 -40.22558 -37.69721 -36.83831 -34.91707 -33.12420 -32.37106 -32.18247 -32.15886 -31.56848 -31.33353 -30.02004 -28.24582 -25.75246 -24.06873 -23.60474 -23.40007 -21.86442 -20.98605 -19.26322 -18.06626 -16.87591 -16.45516 -16.31416 -16.24954 -15.62253 -15.14576 -15.04117 -14.60052 -14.56101 -14.37539 -14.27661 -14.02822 -13.88159 -13.50712 -13.47928 -13.28442 -13.04863 -12.78506 -12.57264 -12.23717 -12.10283 -11.66297 -11.19484 -10.90842 -10.43204 -10.32910 -10.22404 -10.09380 -9.93979 -9.32236 -9.18472 -9.08932 -8.19938 -7.79862 -7.65859 -7.44008 -6.80745 -5.44620 -2.19527 0.02714 0.25862 0.87267 1.17322 2.50264 2.53135 3.31827 3.53067 3.64089 3.85466 3.97195 4.11507 4.23670 4.47406 4.49487 4.77105 4.97048 5.04333 5.07635 5.11986 5.16055 5.23178 5.33563 5.36709 5.41586 5.63400 5.67619 5.69617 5.81099 5.96253 6.03065 6.11061 6.28381 6.31836 6.51730 6.79140 6.95174 7.14421 7.33682 7.38012 7.51704 7.53849 7.82951 8.15566 10.32433 10.74105 Molecular weight = 310.11amu Principal moments of inertia in cm(-1) A = 0.014612 B = 0.003364 C = 0.002865 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1915.730558 B = 8322.502969 C = 9771.898488 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.683 6.683 2 C 0.519 3.481 3 O -0.682 6.682 4 C -0.076 4.076 5 C -0.127 4.127 6 C -0.068 4.068 7 C -0.064 4.064 8 C -0.178 4.178 9 C 0.098 3.902 10 N -0.470 5.470 11 C 0.080 3.920 12 C 0.212 3.788 13 N -0.738 5.738 14 C 0.163 3.837 15 C -0.086 4.086 16 C -0.054 4.054 17 C -0.109 4.109 18 C 0.328 3.672 19 O -0.678 6.678 20 O -0.678 6.678 21 C -0.109 4.109 22 C -0.054 4.054 23 C -0.153 4.153 24 H 0.134 0.866 25 H 0.136 0.864 26 H 0.129 0.871 27 H 0.150 0.850 28 H 0.406 0.594 29 H 0.083 0.917 30 H 0.083 0.917 31 H 0.171 0.829 32 H 0.174 0.826 33 H 0.332 0.668 34 H 0.332 0.668 35 H 0.174 0.826 36 H 0.171 0.829 37 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.574 -15.957 0.017 16.352 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 -0.600 6.600 2 C 0.354 3.646 3 O -0.598 6.598 4 C -0.079 4.079 5 C -0.147 4.147 6 C -0.070 4.070 7 C -0.090 4.090 8 C -0.198 4.198 9 C -0.075 4.075 10 N -0.178 5.178 11 C -0.044 4.044 12 C 0.110 3.890 13 N -0.370 5.370 14 C 0.039 3.961 15 C -0.087 4.087 16 C -0.073 4.073 17 C -0.127 4.127 18 C 0.318 3.682 19 O -0.508 6.508 20 O -0.508 6.508 21 C -0.127 4.127 22 C -0.073 4.073 23 C -0.179 4.179 24 H 0.151 0.849 25 H 0.153 0.847 26 H 0.147 0.853 27 H 0.167 0.833 28 H 0.243 0.757 29 H 0.101 0.899 30 H 0.101 0.899 31 H 0.188 0.812 32 H 0.192 0.808 33 H 0.166 0.834 34 H 0.166 0.834 35 H 0.192 0.808 36 H 0.188 0.812 37 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges 3.092 -14.885 0.016 15.202 hybrid contribution 0.101 -2.126 0.001 2.128 sum 3.193 -17.010 0.018 17.307 Atomic orbital electron populations 1.90718 1.17238 1.90249 1.61753 1.16687 0.86000 0.84690 0.77210 1.90736 1.73965 1.33484 1.61591 1.22647 0.94354 0.98958 0.91941 1.21356 0.94233 0.95947 1.03205 1.18688 0.93782 0.94141 1.00420 1.21485 0.93246 0.98484 0.95787 1.21714 1.01005 0.93543 1.03540 1.22584 0.89362 0.98075 0.97464 1.67597 1.10045 1.28289 1.11875 1.18347 0.92067 0.88659 1.05292 1.17056 0.87937 0.86625 0.97394 1.44236 1.03123 1.06123 1.83511 1.20244 0.81647 0.90051 1.04194 1.20539 0.97783 0.97556 0.92789 1.21295 0.96554 0.89307 1.00100 1.21704 0.99463 0.92434 0.99065 1.28669 0.97789 0.48350 0.93400 1.93499 1.90480 1.32320 1.34451 1.93499 1.90441 1.32366 1.34446 1.21703 0.99425 0.92431 0.99108 1.21297 0.96499 0.89377 1.00081 1.20620 1.00820 0.89658 1.06820 0.84866 0.84663 0.85286 0.83301 0.75748 0.89906 0.89898 0.81219 0.80850 0.83354 0.83355 0.80850 0.81219 0.84758 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 63. 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 -23.03 17.20 -20.55 -0.35 -23.39 16 2 C 0.52 16.39 8.00 34.50 0.28 16.67 16 3 O -0.68 -23.39 17.20 -20.55 -0.35 -23.74 16 4 C -0.08 -1.89 5.87 -105.05 -0.62 -2.51 16 5 C -0.13 -2.78 9.34 -38.67 -0.36 -3.14 16 6 C -0.07 -1.25 5.74 -106.83 -0.61 -1.87 16 7 C -0.06 -0.93 9.89 -39.16 -0.39 -1.32 16 8 C -0.18 -2.16 10.03 -39.78 -0.40 -2.56 16 9 C 0.10 1.25 11.15 -17.46 -0.19 1.05 16 10 N -0.47 -7.19 9.56 -10.80 -0.10 -7.30 16 11 C 0.08 1.42 6.62 -84.61 -0.56 0.86 16 12 C 0.21 3.65 6.65 -83.84 -0.56 3.09 16 13 N -0.74 -9.20 5.71 -59.83 -0.34 -9.54 16 14 C 0.16 1.55 5.01 -5.19 -0.03 1.53 16 15 C -0.09 -0.59 5.25 -104.53 -0.55 -1.14 16 16 C -0.05 -0.33 9.68 -39.63 -0.38 -0.72 16 17 C -0.11 -0.83 9.75 -39.25 -0.38 -1.21 16 18 C 0.33 3.30 9.79 -38.73 -0.38 2.92 16 19 O -0.68 -11.12 17.25 -57.73 -1.00 -12.12 16 20 O -0.68 -11.12 17.25 -57.73 -1.00 -12.12 16 21 C -0.11 -0.83 9.75 -39.25 -0.38 -1.21 16 22 C -0.05 -0.33 9.68 -39.63 -0.38 -0.72 16 23 C -0.15 -3.18 8.78 -39.36 -0.35 -3.52 16 24 H 0.13 2.96 7.61 -52.49 -0.40 2.56 16 25 H 0.14 1.68 8.06 -52.48 -0.42 1.25 16 26 H 0.13 1.12 8.06 -52.49 -0.42 0.70 16 27 H 0.15 1.37 8.06 -52.49 -0.42 0.94 16 28 H 0.41 4.71 7.82 -40.82 -0.32 4.40 16 29 H 0.08 0.80 7.86 -51.93 -0.41 0.40 16 30 H 0.08 0.80 7.86 -51.93 -0.41 0.40 16 31 H 0.17 0.73 8.06 -52.49 -0.42 0.31 16 32 H 0.17 1.28 7.77 -52.48 -0.41 0.88 16 33 H 0.33 4.51 8.90 45.56 0.41 4.91 16 34 H 0.33 4.51 8.90 45.56 0.41 4.91 16 35 H 0.17 1.28 7.77 -52.49 -0.41 0.88 16 36 H 0.17 0.73 8.06 -52.49 -0.42 0.31 16 37 H 0.13 2.73 6.15 -52.48 -0.32 2.41 16 LS Contribution 336.11 15.07 5.07 5.07 Total: -1.00 -43.39 336.11 -8.30 -51.69 By element: Atomic # 1 Polarization: 29.22 SS G_CDS: -3.98 Total: 25.24 kcal Atomic # 6 Polarization: 12.45 SS G_CDS: -6.25 Total: 6.20 kcal Atomic # 7 Polarization: -16.39 SS G_CDS: -0.44 Total: -16.84 kcal Atomic # 8 Polarization: -68.67 SS G_CDS: -2.70 Total: -71.37 kcal Total LS contribution 5.07 Total: 5.07 kcal Total: -43.39 -8.30 -51.69 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. REAL300018408847.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 120.678 kcal (2) G-P(sol) polarization free energy of solvation -43.390 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 77.288 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.302 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.692 kcal (6) G-S(sol) free energy of system = (1) + (5) 68.986 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.91 seconds