GENERAL INFO
| Title: | Cs-Nb6_ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1992 |
| Program: | ADF 2016 |
| Author: | Serapian, Stefano |
| Formula: | Cs 1 Nb 6 O 19 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -139.7202 | eV |
| Kinetic Energy | 207.6253 | eV |
| Coulomb (Steric+OrbInt) Energy | -30.4376 | eV |
| XC Energy | -204.5513 | eV |
| Solvation | -74.1958 | eV |
| Total Bonding Energy | -241.2796 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000030183 |
| Orthogonalized Fragments: | 0.00063887725826 |
| SCF: | 0.00019550810069 |
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 |
|---|---|---|---|---|---|
| 3.00711189 | -30.62071308 | -28.26498294 | 0.63429466 | 27.19907726 | -3.64140655 |
Report data
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