Title: | /1V/Alkoxide/Hydrogen_Bond Hydrogen_Bond |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6078 |
Program: | ADF 2016 |
Author: | González Fabra, Joan |
Formula: | C 23 H 18 Cl 6 N 1 O 6 V 1 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 78.39000 | |
COSMO equation is solved iteratively- | conjugate-gradient | |
Maximun of Iterations for Charges (NCIX) | 1000 | |
Criterion for Charge convergence (CCNV) | 1.0E-08 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -316.6360 | eV |
Kinetic Energy | 307.9656 | eV |
Coulomb (Steric+OrbInt) Energy | -12.6782 | eV |
XC Energy | -323.4463 | eV |
Solvation | -0.8115 | eV |
Dispersion Energy | -1.7033 | eV |
Total Bonding Energy | -347.3097 | eV |
Sum-of-Fragments: | 0.00000000009724 |
Orthogonalized Fragments: | 0.00001638490403 |
SCF: | 0.00001907149654 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-22.43753194 | 41.82408617 | 3.45096154 | -5.68781422 | -17.77036973 | 28.12534616 |
Zero-point | 9.931436 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.365 | 38.178 | 132.723 | 216.266 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 249.291 | 251.068 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 129.060 | 135.022 | |
G (kJ.mol-1 // kcal.mol-1) | -32727.1 // -7822 |