Title: | /W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-Products |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195270 |
Program: | ADF 2019 |
Author: | Sanchez-Gonzalez, Angel |
Formula: | C6H14NO17PW2 |
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 | -216.1743 | eV |
Kinetic Energy | 223.6076 | eV |
Coulomb (Steric+OrbInt) Energy | -20.3112 | eV |
XC Energy | -247.0759 | eV |
Solvation | -7.7910 | eV |
Dispersion Energy | -2.1554 | eV |
Total Bonding Energy | -269.9001 | eV |
Sum-of-Fragments: | 0.00000000019240 |
Orthogonalized Fragments: | 0.00076485263386 |
SCF: | 0.00135522928886 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-10.84322586 | -79.09990696 | -74.28551402 | -40.53856113 | -67.88139698 | 51.38178698 |
Zero-point | 6.687103 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 45.806 | 36.553 | 127.504 | 209.864 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 173.403 | 175.180 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 115.430 | 121.392 | |
G (kJ.mol-1 // kcal.mol-1) | -25567.8 // -6110.8 |
Factor | |
---|---|
Cpu | 59565.87 |
System | 550.43 |
Elapsed | 60816.75 |