Title: | /Second_Set/18A 18A |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10123 |
Program: | ADF 2016 |
Author: | Petrus, Enric |
Formula: | H6O7U |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
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) | 3.18000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 12.40000 | |
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 | -53.9087 | eV |
Kinetic Energy | 105.7662 | eV |
Coulomb (Steric+OrbInt) Energy | -65.4986 | eV |
XC Energy | -67.1299 | eV |
Solvation | -1.7038 | eV |
Total Bonding Energy | -82.4748 | eV |
Sum-of-Fragments: | 0.00014854206345 |
Orthogonalized Fragments: | 0.00020367459432 |
SCF: | 0.00022019799388 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
55.08366680 | 20.27934679 | 0.01500919 | -37.79635439 | 13.69422061 | -17.28731241 |
Zero-point | 2.126535 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 43.504 | 29.582 | 46.305 | 119.391 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 56.093 | 57.870 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 38.395 | 44.356 | |
G (kJ.mol-1 // kcal.mol-1) | -7861.9 // -1879 |