GENERAL INFO
| Title: | /Tetrahedral tetra12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/47650 |
| 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 | -23.4469 | eV |
| Kinetic Energy | 16.9415 | eV |
| Coulomb (Steric+OrbInt) Energy | 17.2100 | eV |
| XC Energy | -33.1336 | eV |
| Dispersion Energy | -0.0061 | eV |
| Total Bonding Energy | -22.4350 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000033985 |
| Orthogonalized Fragments: | 0.00002512138749 |
| SCF: | 0.00004582191222 |
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 |
|---|---|---|---|---|---|
| -4.31637705 | 1.24364775 | 0.00000000 | 7.95552599 | -0.00000000 | -3.63914894 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 42.00000 | 42.14757 |
Timing
| Factor | |
|---|---|
| Cpu | 52.09 |
| System | 0.90 |
| Elapsed | 53.64 |
Report data
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