GENERAL INFO
| Title: | /FeIII fe-ls-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471887 |
| 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: | 2 |
| Spin polarization: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -239.415642 | eV |
| Kinetic Energy | 239.108388 | eV |
| Coulomb (Steric+OrbInt) Energy | -11.805562 | eV |
| XC Energy | -219.805468 | eV |
| Dispersion Energy | -2.066386 | eV |
| Total Bonding Energy | -233.984670 | 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: | 0.00016666889482 |
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 |
|---|---|---|---|
| 18.16846345 | 6.23087782 | 4.42838417 | 7.644241 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 306.76748457 | 171.60273175 | 121.19397800 | -143.80977804 | 38.36879466 | -162.95770653 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000000 | 0.77528096 |
Timing
| Factor | |
|---|---|
| Cpu | 354.26863100 |
| System | 2.54175100 |
| Elapsed | 375.41823602 |
Input file
Report data
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