Title: | /Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2W-Reactatns |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195298 |
Program: | ADF 2018 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C6H14Mo2NO17P |
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: | -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 | -204.9880 | eV |
Kinetic Energy | 129.0852 | eV |
Coulomb (Steric+OrbInt) Energy | 53.5037 | eV |
XC Energy | -234.0515 | eV |
Solvation | -7.4785 | eV |
Dispersion Energy | -2.0743 | eV |
Total Bonding Energy | -266.0036 | eV |
Sum-of-Fragments: | 0.00000000017211 |
Orthogonalized Fragments: | 0.00091457141930 |
SCF: | 0.00140025877536 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
17.47097645 | -119.57236056 | -216.40534086 | 58.88934177 | -160.58254595 | -76.36031822 |
Zero-point | 6.633599 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.053 | 36.486 | 131.144 | 212.684 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 172.901 | 174.678 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 118.907 | 124.868 | |
G (kJ.mol-1 // kcal.mol-1) | -25197.4 // -6022.3 |
Factor | |
---|---|
Cpu | 16412.92 |
System | 629.70 |
Elapsed | 17397.40 |