| Title: | /_Ir(ppy)2(dtb-bpy)_+/1e- Ir(ppy)2(dtb-bpy)_+1e-+1H+ |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478826 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C40H41IrN4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 2 |
| Charge | 1 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N54 | 1.338740 |
| C1 | C3 | 1.383643 |
| C1 | H2 | 1.092785 |
| C3 | C4 | 1.403600 |
| C3 | H58 | 1.092050 |
| C4 | C5 | 1.394903 |
| C4 | C60 | 1.523724 |
| C5 | C7 | 1.395004 |
| C5 | H6 | 1.088745 |
| C7 | N54 | 1.347086 |
| C7 | C8 | 1.476982 |
| C8 | N55 | 1.375836 |
| C8 | C9 | 1.366321 |
| C9 | C11 | 1.484624 |
| C9 | H10 | 1.090656 |
| C11 | C61 | 1.592475 |
| C11 | C12 | 1.485636 |
| C11 | H86 | 1.110171 |
| C12 | C13 | 1.363277 |
| C12 | H59 | 1.092352 |
| C13 | H14 | 1.092722 |
| C13 | N55 | 1.358311 |
| C15 | Ir53 | 2.006822 |
| C15 | C16 | 1.402980 |
| C15 | C24 | 1.418181 |
| C16 | H17 | 1.094413 |
| C16 | C18 | 1.395495 |
| C18 | C20 | 1.399238 |
| C18 | H19 | 1.095231 |
| C20 | H21 | 1.093857 |
| C20 | C22 | 1.390754 |
| C22 | C24 | 1.402397 |
| C22 | H23 | 1.093913 |
| C24 | C25 | 1.460566 |
| C25 | C26 | 1.398786 |
| C25 | N56 | 1.360299 |
| C26 | C28 | 1.387819 |
| C26 | H27 | 1.091113 |
| C28 | H29 | 1.093507 |
| C28 | C30 | 1.395558 |
| C30 | H31 | 1.091962 |
| C30 | C32 | 1.385696 |
| C32 | H33 | 1.091634 |
| C32 | N56 | 1.340642 |
| C34 | Ir53 | 2.001119 |
| C34 | C35 | 1.402903 |
| C34 | C43 | 1.417836 |
| C35 | H36 | 1.094357 |
| C35 | C37 | 1.395672 |
| C37 | C39 | 1.399120 |
| C37 | H38 | 1.095197 |
| C39 | C41 | 1.390782 |
| C39 | H40 | 1.093851 |
| C41 | C43 | 1.402188 |
| C41 | H42 | 1.093858 |
| C43 | C44 | 1.460379 |
| C44 | C45 | 1.398796 |
| C44 | N57 | 1.360003 |
| C45 | H46 | 1.090990 |
| C45 | C47 | 1.387971 |
| C47 | H48 | 1.093513 |
| C47 | C49 | 1.395248 |
| C49 | C51 | 1.385718 |
| C49 | H50 | 1.091841 |
| C51 | H52 | 1.091240 |
| C51 | N57 | 1.340118 |
| Ir53 | N56 | 2.036099 |
| Ir53 | N57 | 2.040538 |
| Ir53 | N55 | 2.089072 |
| Ir53 | N54 | 2.126745 |
| C60 | C70 | 1.537073 |
| C60 | C74 | 1.529587 |
| C60 | C78 | 1.537425 |
| C61 | C62 | 1.529699 |
| C61 | C66 | 1.529939 |
| C61 | C82 | 1.529240 |
| C62 | H63 | 1.104245 |
| C62 | H65 | 1.103058 |
| C62 | H64 | 1.104842 |
| C66 | H68 | 1.104257 |
| C66 | H69 | 1.103171 |
| C66 | H67 | 1.104863 |
| C70 | H72 | 1.104181 |
| C70 | H71 | 1.103203 |
| C70 | H73 | 1.104220 |