GENERAL INFO
| Title: | LB209_DFT-OPT_IS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501206 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C28H19Br2FeN4O4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C17 | 1.891036 |
| Br2 | C40 | 1.891450 |
| Fe3 | N10 | 2.067408 |
| Fe3 | O4 | 1.865631 |
| Fe3 | N8 | 1.906590 |
| Fe3 | O6 | 1.948492 |
| Fe3 | O5 | 1.888722 |
| O4 | C12 | 1.308672 |
| O5 | C23 | 1.304985 |
| O6 | C35 | 1.289951 |
| O7 | C46 | 1.225942 |
| N8 | C21 | 1.284026 |
| N8 | N9 | 1.389983 |
| N9 | C23 | 1.300291 |
| N10 | N11 | 1.376388 |
| N10 | C44 | 1.284423 |
| N11 | H58 | 1.010039 |
| N11 | C46 | 1.358093 |
| C12 | C20 | 1.417467 |
| C12 | C13 | 1.412884 |
| C13 | C15 | 1.375245 |
| C13 | H14 | 1.084795 |
| C15 | C17 | 1.400346 |
| C15 | H16 | 1.085095 |
| C17 | C18 | 1.371657 |
| C18 | C20 | 1.407904 |
| C18 | H19 | 1.085858 |
| C20 | C21 | 1.439752 |
| C21 | H22 | 1.090352 |
| C23 | C24 | 1.485337 |
| C24 | C25 | 1.395601 |
| C24 | C33 | 1.393209 |
| C25 | H26 | 1.084213 |
| C25 | C27 | 1.386837 |
| C27 | H28 | 1.085641 |
| C27 | C29 | 1.391946 |
| C29 | C31 | 1.389537 |
| C29 | H30 | 1.085895 |
| C31 | C33 | 1.389194 |
| C31 | H32 | 1.085671 |
| C33 | H34 | 1.084254 |
| C35 | C43 | 1.422835 |
| C35 | C36 | 1.420750 |
| C36 | C38 | 1.371338 |
| C36 | H37 | 1.084770 |
| C38 | C40 | 1.405282 |
| C38 | H39 | 1.085256 |
| C40 | C41 | 1.368308 |
| C41 | C43 | 1.411326 |
| C41 | H42 | 1.086550 |
| C43 | C44 | 1.435614 |
| C44 | H45 | 1.095308 |
| C46 | C47 | 1.488775 |
| C47 | C48 | 1.393430 |
| C47 | C56 | 1.394443 |
| C48 | H49 | 1.084869 |
| C48 | C50 | 1.386997 |
| C50 | C52 | 1.391003 |
| C50 | H51 | 1.085088 |
| C52 | C54 | 1.390038 |
| C52 | H53 | 1.085455 |
| C54 | H55 | 1.085099 |
| C54 | C56 | 1.388403 |
| C56 | H57 | 1.086533 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8009.94440752729133 | Eh |
| Nuclear Repulsion | 5929.35829159539026 | Eh |
| Electronic Energy | -13940.60700392639592 | Eh |
| One Electron Energy | -22900.39697635070843 | Eh |
| Two Electron Energy | 8959.78997242431251 | Eh |
| Potential Energy | -16005.00849859746813 | Eh |
| Kinetic Energy | 7995.06409107017680 | Eh |
| Virial Ratio | 2.00186118788888 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.855584626 | -23.147319621 | 2.708265006 |
| y | -87.520366769 | 85.791457371 | -1.728909397 |
| z | 28.872718595 | -28.649014511 | 0.223704084 |
| μ [Debye] | 8.186748447 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8009.94440753 | Eh |
| Final Single Point Energy | -8009.96183401 | Eh |
| Nuclear Repulsion | 5929.3582916 | Eh |
| <S^2> | 3.787 | (expected value: 3.75) |
Report data
This HTML file
