Title: | /ADF/ADF_P1/UO2_2NO3_2H2O UO2_2NO3_2H2O |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10152 |
Program: | ADF 2016 |
Author: | Petrus, Enric |
Formula: | H4N2O10U |
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 | -98.9181 | eV |
Kinetic Energy | 131.3799 | eV |
Coulomb (Steric+OrbInt) Energy | -45.4232 | eV |
XC Energy | -93.6031 | eV |
Solvation | -0.8365 | eV |
Total Bonding Energy | -107.4011 | eV |
Sum-of-Fragments: | 0.00014854427963 |
Orthogonalized Fragments: | 0.00021806118794 |
SCF: | 0.00023427811360 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-27.75483482 | 2.80946207 | 4.51685097 | 35.78882358 | -7.59619044 | -8.03398876 |
Zero-point | 2.227337 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 44.066 | 31.894 | 58.020 | 133.980 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 60.128 | 61.906 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 48.546 | 54.507 | |
G (kJ.mol-1 // kcal.mol-1) | -10268.3 // -2454.2 |