GENERAL INFO
| Title: | /MnII mn-ls-sp-2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471900 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C12H14MnN8S4 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( 5. 1. 2 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 2 |
| Spin polarization: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -228.979667 | eV |
| Kinetic Energy | 232.982252 | eV |
| Coulomb (Steric+OrbInt) Energy | -15.798866 | eV |
| XC Energy | -224.198369 | eV |
| Dispersion Energy | -1.864889 | eV |
| Total Bonding Energy | -237.859538 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000006332982 |
| Orthogonalized Fragments: | 0.00014039861895 |
| SCF: | 0.00016055995103 |
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 |
|---|---|---|---|
| -1.33505798 | 0.42014993 | 0.09964331 | 0.431804 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.37530999 | 2.51023968 | -23.36506692 | 3.72602911 | 6.10545038 | 12.64928088 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000000 | 1.23764796 |
Timing
| Factor | |
|---|---|
| Cpu | 3664.86575000 |
| System | 6.20826700 |
| Elapsed | 3672.53883815 |
Input file
Report data
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