Title: | SiW10-mono-Open3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33666 |
Program: | ADF 2017 |
Author: | Mateo, Ana |
Formula: | C7H24B10N2O38Si3W10 |
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 | -586.7487 | eV |
Kinetic Energy | 614.0739 | eV |
Coulomb (Steric+OrbInt) Energy | -47.9660 | eV |
XC Energy | -624.4666 | eV |
Solvation | -35.5016 | eV |
Dispersion Energy | -13.1205 | eV |
Total Bonding Energy | -693.7294 | eV |
Sum-of-Fragments: | 0.00000000087330 |
Orthogonalized Fragments: | 0.00067566688387 |
SCF: | 0.00077157640605 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
224.75526661 | 688.90846408 | 72.39061794 | -754.22507093 | -121.74651248 | 529.46980432 |
Zero-point | 13.014300 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 49.627 | 43.067 | 274.569 | 367.263 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 344.834 | 346.611 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 285.216 | 291.178 | |
G (kJ.mol-1 // kcal.mol-1) | -65940.1 // -15760.1 |