GENERAL INFO
| Title: | SiW10-mono-Open1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33668 |
| 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 |
MOLECULAR INFO
| Charge: |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -587.1722 | eV |
| Kinetic Energy | 614.6323 | eV |
| Coulomb (Steric+OrbInt) Energy | -47.8883 | eV |
| XC Energy | -624.7133 | eV |
| Solvation | -35.3884 | eV |
| Dispersion Energy | -13.2841 | eV |
| Total Bonding Energy | -693.8141 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000087351 |
| Orthogonalized Fragments: | 0.00068394675056 |
| SCF: | 0.00077334207161 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 212.29697790 | 670.82588844 | 86.53516094 | -734.37578158 | -130.50842776 | 522.07880367 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 13.029172 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.627 | 43.038 | 271.200 | 363.865 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 344.937 | 346.715 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 284.862 | 290.824 | |
| G (kJ.mol-1 // kcal.mol-1) | -65943.6 // -15760.9 |
Report data
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