GENERAL INFO
| Title: | /Butterfly butterfly12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/47612 |
| 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: | 13 |
| Spin polarization: | 12 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -18.9933 | eV |
| Kinetic Energy | 16.2239 | eV |
| Coulomb (Steric+OrbInt) Energy | 13.1988 | eV |
| XC Energy | -32.1767 | eV |
| Dispersion Energy | -0.0352 | eV |
| Total Bonding Energy | -21.7825 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000033982 |
| Orthogonalized Fragments: | 0.00002285296945 |
| SCF: | 0.00003677419974 |
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 |
|---|---|---|---|---|---|
| 2.19141404 | -0.11362192 | 0.07489232 | 0.94681777 | 0.60197458 | -3.13823181 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 42.00000 | 42.18416 |
Timing
| Factor | |
|---|---|
| Cpu | 144.58 |
| System | 1.84 |
| Elapsed | 147.08 |
Report data
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