Title: | /POMs Mo7O24 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195323 |
Program: | ADF 2019 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | Mo7O24 |
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: | -6 |
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 | -177.5063 | eV |
Kinetic Energy | -91.1034 | eV |
Coulomb (Steric+OrbInt) Energy | 253.3399 | eV |
XC Energy | -202.1059 | eV |
Solvation | -50.2045 | eV |
Dispersion Energy | -2.6032 | eV |
Total Bonding Energy | -270.1833 | eV |
Sum-of-Fragments: | 0.00000000023004 |
Orthogonalized Fragments: | 0.00086432623951 |
SCF: | 0.00048825951016 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
260.55477063 | -55.00278905 | -103.03568248 | 12.11077716 | -443.10798179 | -272.66554779 |
Zero-point | 2.008700 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 46.781 | 38.036 | 143.247 | 228.064 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 69.474 | 71.251 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 128.475 | 134.437 | |
G (kJ.mol-1 // kcal.mol-1) | -26052.6 // -6226.7 |
Factor | |
---|---|
Cpu | 38831.99 |
System | 388.36 |
Elapsed | 39792.69 |