GENERAL INFO
| Title: | /Triangle triangle00 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/47633 |
| Program: | ADF |
| Author: | Swart, Marcel |
| Formula: | Co 1 Fe 2 V 1 |
| Calculation type: | Single point Quild (Phase gas) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2V) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -21.5129 | eV |
| Kinetic Energy | 15.1396 | eV |
| Coulomb (Steric+OrbInt) Energy | 17.2033 | eV |
| XC Energy | -32.4292 | eV |
| Dispersion Energy | -0.0514 | eV |
| Total Bonding Energy | -21.6506 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000033984 |
| Orthogonalized Fragments: | 0.00002610921590 |
| SCF: | 0.00002957933738 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -4.05668674 | 0.00000000 | 0.00000000 | 0.78045166 | 0.00000000 | 3.27623508 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 4.70222 |
Timing
| Factor | |
|---|---|
| Cpu | 17.47 |
| System | 0.31 |
| Elapsed | 18.60 |
Report data
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