GENERAL INFO
| Title: | /Butterfly butterfly04 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/47613 |
| 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: | 5 |
| Spin polarization: | 4 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -23.6968 | eV |
| Kinetic Energy | 16.3630 | eV |
| Coulomb (Steric+OrbInt) Energy | 18.2231 | eV |
| XC Energy | -33.7449 | eV |
| Dispersion Energy | -0.0303 | eV |
| Total Bonding Energy | -22.8860 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000033986 |
| Orthogonalized Fragments: | 0.00002490862490 |
| SCF: | 0.00003265561419 |
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 |
|---|---|---|---|---|---|
| 0.46198041 | 0.91825840 | 0.01067211 | 4.61452215 | 0.85040357 | -5.07650256 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 6.00000 | 9.34387 |
Timing
| Factor | |
|---|---|
| Cpu | 17.43 |
| System | 0.32 |
| Elapsed | 20.03 |
Report data
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