Title: | /ADF/Expansion_Dataset/UO2_OH_xH2O/UO2_3H2O UO2_3H2O |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/22039 |
Program: | ADF 2016 |
Author: | Petrus, Enric |
Formula: | H7O6U |
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: | 1 |
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 | -52.8619 | eV |
Kinetic Energy | 101.9104 | eV |
Coulomb (Steric+OrbInt) Energy | -64.8563 | eV |
XC Energy | -58.4122 | eV |
Solvation | -2.9133 | eV |
Total Bonding Energy | -77.1332 | eV |
Sum-of-Fragments: | 0.00014854153861 |
Orthogonalized Fragments: | 0.00022307202198 |
SCF: | 0.00022573646209 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
7.20536125 | 10.09514487 | -1.50481269 | 17.08053555 | 5.73919194 | -24.28589680 |
Zero-point | 2.301123 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 43.375 | 29.058 | 43.733 | 116.166 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 59.594 | 61.372 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 35.370 | 41.331 | |
G (kJ.mol-1 // kcal.mol-1) | -7327.9 // -1751.4 |