Title: | /POMs Mo5O15 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195324 |
Program: | ADF 2019 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | Mo5O15 |
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: | 0 |
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 | -117.2050 | eV |
Kinetic Energy | -59.8406 | eV |
Coulomb (Steric+OrbInt) Energy | 118.9326 | eV |
XC Energy | -97.1056 | eV |
Solvation | -1.8042 | eV |
Dispersion Energy | -1.4443 | eV |
Total Bonding Energy | -158.4670 | eV |
Sum-of-Fragments: | 0.00000000014258 |
Orthogonalized Fragments: | 0.00040525042920 |
SCF: | 0.00022942174465 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.32837099 | 7.55933549 | 14.17580532 | 7.18321717 | -7.72632627 | -7.51158816 |
Zero-point | 1.257962 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.641 | 36.532 | 99.952 | 182.125 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.432 | 46.209 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 78.872 | 84.834 | |
G (kJ.mol-1 // kcal.mol-1) | -15321.1 // -3661.8 |
Factor | |
---|---|
Cpu | 18524.61 |
System | 178.50 |
Elapsed | 20623.84 |