GENERAL INFO
| Title: | LB209_DFT-OPT-Hydrogens |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501210 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C28H19Br2FeN4O4 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( r2SCAN-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C17 | 1.896298 |
| Br2 | C40 | 1.895816 |
| Fe3 | O6 | 1.930429 |
| Fe3 | O4 | 1.927849 |
| Fe3 | N10 | 2.143666 |
| Fe3 | O7 | 2.101442 |
| Fe3 | O5 | 1.990353 |
| Fe3 | N8 | 2.099157 |
| O4 | C12 | 1.315277 |
| O5 | C23 | 1.308947 |
| O6 | C35 | 1.312440 |
| O7 | C46 | 1.257240 |
| N8 | C21 | 1.280248 |
| N8 | N9 | 1.395989 |
| N9 | C23 | 1.307025 |
| N10 | N11 | 1.387722 |
| N10 | C44 | 1.286762 |
| N11 | H58 | 1.011938 |
| N11 | C46 | 1.329670 |
| C12 | C20 | 1.419408 |
| C12 | C13 | 1.405037 |
| C13 | C15 | 1.368685 |
| C13 | H14 | 1.086384 |
| C15 | H16 | 1.085173 |
| C15 | C17 | 1.392501 |
| C17 | C18 | 1.374662 |
| C18 | H19 | 1.085817 |
| C18 | C20 | 1.405631 |
| C20 | C21 | 1.448267 |
| C21 | H22 | 1.095087 |
| C23 | C24 | 1.479734 |
| C24 | C25 | 1.393359 |
| C24 | C33 | 1.396185 |
| C25 | C27 | 1.387329 |
| C25 | H26 | 1.084728 |
| C27 | C29 | 1.377700 |
| C27 | H28 | 1.086575 |
| C29 | C31 | 1.386192 |
| C29 | H30 | 1.086791 |
| C31 | C33 | 1.382543 |
| C31 | H32 | 1.086666 |
| C33 | H34 | 1.084855 |
| C35 | C43 | 1.417847 |
| C35 | C36 | 1.408068 |
| C36 | H37 | 1.084885 |
| C36 | C38 | 1.376005 |
| C38 | C40 | 1.391635 |
| C38 | H39 | 1.085697 |
| C40 | C41 | 1.372938 |
| C41 | H42 | 1.086550 |
| C41 | C43 | 1.404511 |
| C43 | C44 | 1.433108 |
| C44 | H45 | 1.097952 |
| C46 | C47 | 1.478522 |
| C47 | C56 | 1.396236 |
| C47 | C48 | 1.388108 |
| C48 | C50 | 1.385780 |
| C48 | H49 | 1.085253 |
| C50 | C52 | 1.388339 |
| C50 | H51 | 1.085143 |
| C52 | C54 | 1.385307 |
| C52 | H53 | 1.086376 |
| C54 | C56 | 1.386409 |
| C54 | H55 | 1.085401 |
| C56 | H57 | 1.086677 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8009.78543617355808 | Eh |
| Nuclear Repulsion | 5953.35985778328268 | Eh |
| Electronic Energy | -13963.14529395684076 | Eh |
| One Electron Energy | -22948.22954713335639 | Eh |
| Two Electron Energy | 8985.08425317651563 | Eh |
| Potential Energy | -16009.26927999730469 | Eh |
| Kinetic Energy | 7999.48384382374570 | Eh |
| Virial Ratio | 2.00128778213081 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.348965899 | -18.781890862 | 3.567075037 |
| y | -72.810222369 | 71.428072214 | -1.382150154 |
| z | 25.091235950 | -24.614740925 | 0.476495025 |
| μ [Debye] | 9.798758503 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8009.78543617 | Eh |
| Dispersion correction | -0.03323102 | Eh |
| Final Single Point Energy | -8010.13466308 | Eh |
| Nuclear Repulsion | 5953.35985778 | Eh |
| <S^2> | 8.763 | (expected value: 8.75) |
Report data
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