GENERAL INFO
| Title: | /Butterfly butterfly08 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/47615 |
| 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 : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 9 |
| Spin polarization: | 8 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -25.4483 | eV |
| Kinetic Energy | 16.9283 | eV |
| Coulomb (Steric+OrbInt) Energy | 17.2846 | eV |
| XC Energy | -31.3602 | eV |
| Dispersion Energy | -0.0272 | eV |
| Total Bonding Energy | -22.6227 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000033988 |
| Orthogonalized Fragments: | 0.00002542684671 |
| SCF: | 0.00004357408937 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.04274606 | 0.45025128 | 0.09295541 | 3.30630759 | 0.73775340 | -3.34905365 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 20.00000 | 20.91574 |
Timing
| Factor | |
|---|---|
| Cpu | 59.19 |
| System | 0.50 |
| Elapsed | 60.43 |
Report data
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