Title: | SiW10-Reactant |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33672 |
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 | -479.0953 | eV |
Kinetic Energy | 508.5172 | eV |
Coulomb (Steric+OrbInt) Energy | -72.2669 | eV |
XC Energy | -501.3385 | eV |
Solvation | -19.5295 | eV |
Dispersion Energy | -11.4259 | eV |
Total Bonding Energy | -575.1389 | eV |
Sum-of-Fragments: | 0.00000000085517 |
Orthogonalized Fragments: | 0.00063118856942 |
SCF: | 0.00045591316302 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
82.81411907 | -30.65520013 | 6.78741417 | -23.89871857 | 8.71171082 | -58.91540050 |
Zero-point | 9.613382 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 49.466 | 41.973 | 251.440 | 342.879 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 261.875 | 263.652 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 244.074 | 250.036 | |
G (kJ.mol-1 // kcal.mol-1) | -54814.6 // -13101 |