| Title: | /_Ir(ppy)2(dtb-bpy)_+/1e- Ir(ppy)2(dtb-bpy)+_+1e- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478825 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Bandeira, Nuno |
| Formula: | C40H40IrN4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 2 |
| Charge | 0 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N54 | 1.338834 |
| C1 | C3 | 1.380482 |
| C1 | H2 | 1.094388 |
| C3 | C4 | 1.428729 |
| C3 | H58 | 1.091625 |
| C4 | C5 | 1.377093 |
| C4 | C60 | 1.525015 |
| C5 | C7 | 1.424632 |
| C5 | H6 | 1.089638 |
| C7 | N54 | 1.382511 |
| C7 | C8 | 1.423268 |
| C8 | N55 | 1.383172 |
| C8 | C9 | 1.421232 |
| C9 | C11 | 1.380993 |
| C9 | H10 | 1.091776 |
| C11 | C61 | 1.529930 |
| C11 | C12 | 1.422057 |
| C12 | C13 | 1.384268 |
| C12 | H59 | 1.089524 |
| C13 | N55 | 1.335729 |
| C13 | H14 | 1.094366 |
| C15 | Ir53 | 2.003027 |
| C15 | C16 | 1.405353 |
| C15 | C24 | 1.419820 |
| C16 | C18 | 1.395117 |
| C16 | H17 | 1.095022 |
| C18 | C20 | 1.400055 |
| C18 | H19 | 1.095555 |
| C20 | H21 | 1.094026 |
| C20 | C22 | 1.390928 |
| C22 | C24 | 1.402770 |
| C22 | H23 | 1.094273 |
| C24 | C25 | 1.460492 |
| C25 | C26 | 1.399521 |
| C25 | N56 | 1.360791 |
| C26 | C28 | 1.387853 |
| C26 | H27 | 1.091232 |
| C28 | H29 | 1.093615 |
| C28 | C30 | 1.395770 |
| C30 | H31 | 1.092107 |
| C30 | C32 | 1.386228 |
| C32 | H33 | 1.091399 |
| C32 | N56 | 1.340423 |
| C34 | Ir53 | 2.003675 |
| C34 | C35 | 1.405352 |
| C34 | C43 | 1.419881 |
| C35 | H36 | 1.095043 |
| C35 | C37 | 1.395122 |
| C37 | C39 | 1.400037 |
| C37 | H38 | 1.095558 |
| C39 | C41 | 1.390943 |
| C39 | H40 | 1.094024 |
| C41 | C43 | 1.402805 |
| C41 | H42 | 1.094269 |
| C43 | C44 | 1.460631 |
| C44 | C45 | 1.399502 |
| C44 | N57 | 1.360711 |
| C45 | C47 | 1.387898 |
| C45 | H46 | 1.091203 |
| C47 | H48 | 1.093622 |
| C47 | C49 | 1.395712 |
| C49 | H50 | 1.092100 |
| C49 | C51 | 1.386235 |
| C51 | H52 | 1.091425 |
| C51 | N57 | 1.340415 |
| Ir53 | N56 | 2.032761 |
| Ir53 | N57 | 2.032881 |
| Ir53 | N55 | 2.114440 |
| Ir53 | N54 | 2.113601 |
| C60 | C74 | 1.529551 |
| C60 | C70 | 1.537249 |
| C60 | C78 | 1.537170 |
| C61 | C62 | 1.530601 |
| C61 | C82 | 1.536601 |
| C61 | C66 | 1.536755 |
| C62 | H65 | 1.103858 |
| C62 | H63 | 1.104015 |
| C62 | H64 | 1.103755 |
| C66 | H69 | 1.103439 |
| C66 | H68 | 1.105291 |
| C66 | H67 | 1.104544 |
| C70 | H72 | 1.104596 |
| C70 | H71 | 1.103395 |
| C70 | H73 | 1.104981 |
| C74 | H75 | 1.103996 |
| C74 | H76 | 1.103882 |
| C74 | H77 |