GENERAL INFO
| Title: | /FeIII fe-is-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471882 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C12H14FeN8S4 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( 5. 1. 2 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -229.818634 | eV |
| Kinetic Energy | 226.082915 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.821839 | eV |
| XC Energy | -216.980556 | eV |
| Dispersion Energy | -2.011790 | eV |
| Total Bonding Energy | -233.549904 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000006643889 |
| Orthogonalized Fragments: | 0.00013628572622 |
| SCF: | 0.00016142340149 |
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 |
|---|---|---|---|
| 17.66268832 | 6.47339461 | 4.41331702 | 7.834680 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 298.89438855 | 176.72813202 | 116.26397314 | -128.94749712 | 40.76747495 | -169.94689143 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 3.75000000 | 3.85597079 |
Timing
| Factor | |
|---|---|
| Cpu | 5657.52783400 |
| System | 32.24275700 |
| Elapsed | 5998.96905589 |
Input file
Report data
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