GENERAL INFO
| Title: | Frags_Nb_region2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1985 |
| Program: | ADF 2016 |
| Author: | Serapian, Stefano |
| Formula: | Cs 1 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | 0.0000 | eV |
| Kinetic Energy | -5.0645 | eV |
| Coulomb (Steric+OrbInt) Energy | 6.2090 | eV |
| XC Energy | 2.7105 | eV |
| Total Bonding Energy | 3.8549 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000006 |
| Orthogonalized Fragments: | 0.00000000000006 |
| SCF: | 0.00000000000005 |
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 |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Report data
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