GENERAL INFO
| Title: | /FeIII fe-hs-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471886 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C12H14FeN8S4 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( 5. 1. 2 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 6 |
| Spin polarization: | 5 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -239.415642 | eV |
| Kinetic Energy | 267.043413 | eV |
| Coulomb (Steric+OrbInt) Energy | -31.566296 | eV |
| XC Energy | -225.792612 | eV |
| Dispersion Energy | -2.066386 | eV |
| Total Bonding Energy | -231.797523 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000006644004 |
| Orthogonalized Fragments: | 0.00014877856276 |
| SCF: | 0.00017064486739 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 18.17726396 | 6.43046600 | 4.05400439 | 7.601700 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 308.91547306 | 175.07580182 | 110.46585751 | -139.36229048 | 37.30745635 | -169.55318259 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000000 | 8.77576593 |
Timing
| Factor | |
|---|---|
| Cpu | 423.14301400 |
| System | 3.00921200 |
| Elapsed | 448.00189900 |
Input file
Report data
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