GENERAL INFO
| Title: | LB209_DFT-OPT_HS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501205 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C28H19Br2FeN4O4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C17 | 1.892330 |
| Br2 | C40 | 1.890416 |
| Fe3 | O4 | 1.897211 |
| Fe3 | N10 | 2.175109 |
| Fe3 | N8 | 2.083640 |
| Fe3 | O6 | 1.917947 |
| Fe3 | O5 | 1.986127 |
| O4 | C12 | 1.308631 |
| O5 | C23 | 1.296028 |
| O6 | C35 | 1.293937 |
| O7 | C46 | 1.231910 |
| N8 | C21 | 1.282713 |
| N8 | N9 | 1.385272 |
| N9 | C23 | 1.304771 |
| N10 | N11 | 1.375447 |
| N10 | C44 | 1.284566 |
| N11 | H58 | 1.010680 |
| N11 | C46 | 1.354403 |
| C12 | C20 | 1.416861 |
| C12 | C13 | 1.409651 |
| C13 | C15 | 1.377993 |
| C13 | H14 | 1.084933 |
| C15 | C17 | 1.397137 |
| C15 | H16 | 1.085025 |
| C17 | C18 | 1.375105 |
| C18 | H19 | 1.086006 |
| C18 | C20 | 1.404404 |
| C20 | C21 | 1.448092 |
| C21 | H22 | 1.092114 |
| C23 | C24 | 1.489386 |
| C24 | C25 | 1.395535 |
| C24 | C33 | 1.393063 |
| C25 | H26 | 1.084197 |
| C25 | C27 | 1.387083 |
| C27 | H28 | 1.085777 |
| C27 | C29 | 1.392048 |
| C29 | C31 | 1.389543 |
| C29 | H30 | 1.085968 |
| C31 | C33 | 1.389499 |
| C31 | H32 | 1.085860 |
| C33 | H34 | 1.084469 |
| C35 | C43 | 1.421545 |
| C35 | C36 | 1.417917 |
| C36 | H37 | 1.084598 |
| C36 | C38 | 1.372068 |
| C38 | C40 | 1.404777 |
| C38 | H39 | 1.085158 |
| C40 | C41 | 1.368464 |
| C41 | H42 | 1.086406 |
| C41 | C43 | 1.411212 |
| C43 | C44 | 1.435053 |
| C44 | H45 | 1.095704 |
| C46 | C47 | 1.484012 |
| C47 | C56 | 1.394859 |
| C47 | C48 | 1.393727 |
| C48 | C50 | 1.386866 |
| C48 | H49 | 1.084829 |
| C50 | C52 | 1.390909 |
| C50 | H51 | 1.084958 |
| C52 | C54 | 1.390418 |
| C52 | H53 | 1.085433 |
| C54 | C56 | 1.387821 |
| C54 | H55 | 1.085005 |
| C56 | H57 | 1.086506 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8009.96713834493039 | Eh |
| Nuclear Repulsion | 5935.33996632458002 | Eh |
| Electronic Energy | -13946.61126066206270 | Eh |
| One Electron Energy | -22911.76094500770705 | Eh |
| Two Electron Energy | 8965.14968434564435 | Eh |
| Potential Energy | -16005.47851540211195 | Eh |
| Kinetic Energy | 7995.51137705718247 | Eh |
| Virial Ratio | 2.00180798458110 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.024687589 | -23.598028960 | 3.426658629 |
| y | -81.120544207 | 79.611682487 | -1.508861720 |
| z | 26.297168867 | -25.673448032 | 0.623720834 |
| μ [Debye] | 9.648017259 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8009.96713834 | Eh |
| Final Single Point Energy | -8009.9731134 | Eh |
| Nuclear Repulsion | 5935.33996632 | Eh |
| <S^2> | 8.759 | (expected value: 8.75) |
Report data
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