GENERAL INFO
| Title: | /Tetrahedral tetra16 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/47648 |
| 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: | 17 |
| Spin polarization: | 16 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -18.5299 | eV |
| Kinetic Energy | 16.1336 | eV |
| Coulomb (Steric+OrbInt) Energy | 14.5137 | eV |
| XC Energy | -33.3605 | eV |
| Dispersion Energy | -0.0126 | eV |
| Total Bonding Energy | -21.2556 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000033983 |
| Orthogonalized Fragments: | 0.00002382827859 |
| SCF: | 0.00005647860106 |
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 |
|---|---|---|---|---|---|
| -0.50158342 | 0.84401770 | 0.00000000 | 2.79018472 | -0.00000000 | -2.28860129 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 72.00000 | 72.05839 |
Timing
| Factor | |
|---|---|
| Cpu | 62.82 |
| System | 0.68 |
| Elapsed | 65.01 |
Report data
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