GENERAL INFO
| Title: | /Keggin/Nb/X=Al/Qmodel3_MDC_TZP Qmodel3_MDC_TZP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59745 |
| Program: | ADF 2019 |
| Author: | Segado, Mireia |
| Formula: | AlNb12O40 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | -17 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.40000 | Å |
| Dielectric Constant (EPSL) | 78.40000 | |
| 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 | -286.5406 | eV |
| Kinetic Energy | 471.5332 | eV |
| Coulomb (Steric+OrbInt) Energy | 103.3312 | eV |
| XC Energy | -449.2049 | eV |
| Solvation | -347.4455 | eV |
| Total Bonding Energy | -508.3265 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000070397 |
| Orthogonalized Fragments: | 0.00035967577427 |
| SCF: | 0.00013701328208 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1.38249299 | 0.47490309 | 0.11958311 | 0.50358130 | -2.49327431 | 0.87891169 |
Report data
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