Title: | SiW10-Reactant-open |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33671 |
Program: | ADF 2017 |
Author: | Mateo, Ana |
Formula: | C6H16N2O37Si3W10 |
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: |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.76000 | Å |
Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
Overlapping Factor (OFAC) | 0.80000 | |
Dielectric Constant (EPSL) | 37.50000 | |
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 | -478.9742 | eV |
Kinetic Energy | 508.4216 | eV |
Coulomb (Steric+OrbInt) Energy | -72.3629 | eV |
XC Energy | -501.2724 | eV |
Solvation | -19.5790 | eV |
Dispersion Energy | -11.3629 | eV |
Total Bonding Energy | -575.1298 | eV |
Sum-of-Fragments: | 0.00000000085512 |
Orthogonalized Fragments: | 0.00062972787311 |
SCF: | 0.00045540758596 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
84.52754225 | -38.19404062 | -0.29704227 | -47.74821714 | -17.26572851 | -36.77932511 |
Zero-point | 9.595308 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 49.466 | 41.992 | 246.422 | 337.879 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 261.088 | 262.865 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 242.504 | 248.466 | |
G (kJ.mol-1 // kcal.mol-1) | -54810.8 // -13100.1 |