GENERAL INFO
| Title: | /MnII mn-is-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471895 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C12H14MnN8S4 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( 5. 1. 2 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -226.575110 | eV |
| Kinetic Energy | 231.998587 | eV |
| Coulomb (Steric+OrbInt) Energy | -18.323933 | eV |
| XC Energy | -224.989628 | eV |
| Dispersion Energy | -1.945274 | eV |
| Total Bonding Energy | -239.835357 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000006332935 |
| Orthogonalized Fragments: | 0.00013908903532 |
| SCF: | 0.00015890567286 |
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 |
|---|---|---|---|
| -1.18645771 | 0.46421555 | 0.10092444 | 0.475060 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.46062790 | 4.98024492 | -28.61191137 | -5.43986738 | 16.56348989 | 15.90049528 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 3.75000000 | 4.23299367 |
Timing
| Factor | |
|---|---|
| Cpu | 3621.73215600 |
| System | 20.70603600 |
| Elapsed | 3841.30141687 |
Input file
Report data
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