Title: | u2o4_2oh_2py |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/24032 |
Program: | ADF 2016 |
Author: | Petrus, Enric |
Formula: | C10H12N4O12U2 |
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: | 0 |
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 | -238.0043 | eV |
Kinetic Energy | 255.1890 | eV |
Coulomb (Steric+OrbInt) Energy | -52.0801 | eV |
XC Energy | -237.1061 | eV |
Solvation | -1.0708 | eV |
Dispersion Energy | -0.7284 | eV |
Total Bonding Energy | -273.8007 | eV |
Sum-of-Fragments: | 0.00000000034522 |
Orthogonalized Fragments: | 0.00016393650801 |
SCF: | 0.00025603924539 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-22.91072180 | -10.76073907 | 101.32806675 | -20.91848187 | 23.74056263 | 43.82920367 |
Zero-point | 6.583608 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 46.119 | 37.261 | 121.066 | 204.446 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 168.956 | 170.734 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 99.158 | 105.120 | |
G (kJ.mol-1 // kcal.mol-1) | -25956 // -6203.6 |