GENERAL INFO
| Title: | LB209_DFT-OPT_LS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501207 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C28H19Br2FeN4O4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C17 | 1.892477 |
| Br2 | C40 | 1.890406 |
| Fe3 | O5 | 1.894574 |
| Fe3 | O4 | 1.851332 |
| Fe3 | N10 | 1.934853 |
| Fe3 | O7 | 2.016172 |
| Fe3 | O6 | 1.854283 |
| Fe3 | N8 | 1.899320 |
| O4 | C12 | 1.315696 |
| O5 | C23 | 1.300840 |
| O6 | C35 | 1.299881 |
| O7 | C46 | 1.238029 |
| N8 | C21 | 1.276875 |
| N8 | N9 | 1.385278 |
| N9 | C23 | 1.302936 |
| N10 | N11 | 1.375028 |
| N10 | C44 | 1.280172 |
| N11 | H58 | 1.009780 |
| N11 | C46 | 1.350732 |
| C12 | C20 | 1.416392 |
| C12 | C13 | 1.410247 |
| C13 | H14 | 1.085151 |
| C13 | C15 | 1.377707 |
| C15 | C17 | 1.396332 |
| C15 | H16 | 1.084998 |
| C17 | C18 | 1.374995 |
| C18 | H19 | 1.085976 |
| C18 | C20 | 1.404207 |
| C20 | C21 | 1.449969 |
| C21 | H22 | 1.090205 |
| C23 | C24 | 1.487227 |
| C24 | C25 | 1.395470 |
| C24 | C33 | 1.393194 |
| C25 | H26 | 1.084206 |
| C25 | C27 | 1.387104 |
| C27 | H28 | 1.085731 |
| C27 | C29 | 1.391939 |
| C29 | C31 | 1.389570 |
| C29 | H30 | 1.085950 |
| C31 | C33 | 1.389336 |
| C31 | H32 | 1.085803 |
| C33 | H34 | 1.084333 |
| C35 | C36 | 1.420584 |
| C35 | C43 | 1.423617 |
| C36 | H37 | 1.084673 |
| C36 | C38 | 1.370090 |
| C38 | H39 | 1.085100 |
| C38 | C40 | 1.405503 |
| C40 | C41 | 1.366728 |
| C41 | H42 | 1.086367 |
| C41 | C43 | 1.413019 |
| C43 | C44 | 1.435183 |
| C44 | H45 | 1.093364 |
| C46 | C47 | 1.481306 |
| C47 | C48 | 1.393797 |
| C47 | C56 | 1.394817 |
| C48 | H49 | 1.084789 |
| C48 | C50 | 1.386887 |
| C50 | C52 | 1.390894 |
| C50 | H51 | 1.084934 |
| C52 | C54 | 1.390437 |
| C52 | H53 | 1.085415 |
| C54 | H55 | 1.084958 |
| C54 | C56 | 1.387606 |
| C56 | H57 | 1.086480 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -8009.92309776280399 | Eh |
| Nuclear Repulsion | 5929.35829159539026 | Eh |
| Electronic Energy | -13940.58561178288073 | Eh |
| One Electron Energy | -22900.47469244721651 | Eh |
| Two Electron Energy | 8959.88908066433578 | Eh |
| Potential Energy | -16004.72543812929325 | Eh |
| Kinetic Energy | 7994.80234036648926 | Eh |
| Virial Ratio | 2.00189132348150 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.635214457 | -26.109124388 | 3.526090069 |
| y | -95.341245943 | 93.539096554 | -1.802149388 |
| z | 30.583016634 | -29.974182726 | 0.608833907 |
| μ [Debye] | 10.183615375 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8009.92309776 | Eh |
| Final Single Point Energy | -8009.96752077 | Eh |
| Nuclear Repulsion | 5929.3582916 | Eh |
| <S^2> | 0.766 | (expected value: 0.75) |
Report data
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