Title: | Mo5O17_2H_BLYP |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26196 |
Program: | ADF 2019 |
Author: | Petrus, Enric |
Formula: | H2Mo5O17 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 LYP ) | Exchange only == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | -2 |
Multiplicity: | 1 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 1.93000 | Å |
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 | -125.6131 | eV |
Kinetic Energy | -52.9188 | eV |
Coulomb (Steric+OrbInt) Energy | 127.5796 | eV |
XC Energy | -124.8295 | eV |
Solvation | -5.9348 | eV |
Total Bonding Energy | -181.7166 | eV |
Sum-of-Fragments: | 0.00000000018687 |
Orthogonalized Fragments: | 0.00016441675335 |
SCF: | 0.00006399451558 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
132.25042487 | -11.58976111 | -4.59468236 | -5.92969694 | -169.90247572 | -126.32072793 |
Zero-point | 1.938602 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.777 | 36.548 | 107.244 | 189.569 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 61.695 | 63.473 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 91.943 | 97.905 | |
G (kJ.mol-1 // kcal.mol-1) | -17501.4 // -4182.9 |
Factor | |
---|---|
Cpu | 3930.35 |
System | 632.73 |
Elapsed | 4758.13 |