GENERAL INFO
| Title: | /Square square12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/47622 |
| 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(S) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 13 |
| Spin polarization: | 12 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -20.1797 | eV |
| Kinetic Energy | 15.9254 | eV |
| Coulomb (Steric+OrbInt) Energy | 15.4513 | eV |
| XC Energy | -33.2709 | eV |
| Dispersion Energy | -0.0321 | eV |
| Total Bonding Energy | -22.1061 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000033984 |
| Orthogonalized Fragments: | 0.00002041885269 |
| SCF: | 0.00003121170656 |
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 |
|---|---|---|---|---|---|
| -2.22328881 | -2.10736964 | 0.00000000 | 6.42628321 | -0.00000000 | -4.20299441 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 42.00000 | 42.18206 |
Timing
| Factor | |
|---|---|
| Cpu | 70.40 |
| System | 0.83 |
| Elapsed | 72.73 |
Report data
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