| Title: | /L=Cl/0e- 1-Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478799 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C39H60ClFeNP3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 5 |
| Charge | 1 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | Cl5 | 2.268295 |
| P2 | C46 | 1.866058 |
| P2 | C56 | 1.876666 |
| P2 | C15 | 1.834874 |
| P3 | C76 | 1.866986 |
| P3 | C66 | 1.861119 |
| P3 | C28 | 1.832248 |
| P4 | C86 | 1.870592 |
| P4 | C41 | 1.829386 |
| P4 | C96 | 1.872617 |
| N6 | C20 | 1.434696 |
| N6 | C7 | 1.431239 |
| N6 | C33 | 1.434499 |
| C7 | C8 | 1.397785 |
| C7 | C15 | 1.406656 |
| C8 | H9 | 1.088565 |
| C8 | C10 | 1.389863 |
| C10 | C12 | 1.400186 |
| C10 | H11 | 1.090633 |
| C12 | C13 | 1.397495 |
| C12 | C16 | 1.501719 |
| C13 | H14 | 1.089446 |
| C13 | C15 | 1.399868 |
| C16 | H17 | 1.098555 |
| C16 | H19 | 1.100441 |
| C16 | H18 | 1.097113 |
| C20 | C21 | 1.396290 |
| C20 | C28 | 1.407029 |
| C21 | H22 | 1.088869 |
| C21 | C23 | 1.390866 |
| C23 | C25 | 1.399229 |
| C23 | H24 | 1.090544 |
| C25 | C29 | 1.501548 |
| C25 | C26 | 1.399459 |
| C26 | C28 | 1.398879 |
| C26 | H27 | 1.089401 |
| C29 | H30 | 1.100918 |
| C29 | H31 | 1.097382 |
| C29 | H32 | 1.097763 |
| C33 | C41 | 1.406019 |
| C33 | C34 | 1.398855 |
| C34 | H35 | 1.088367 |
| C34 | C36 | 1.389271 |
| C36 | C38 | 1.399625 |
| C36 | H37 | 1.090490 |
| C38 | C39 | 1.397476 |
| C38 | C42 | 1.501494 |
| C39 | H40 | 1.086635 |
| C39 | C41 | 1.400717 |
| C42 | H45 | 1.100369 |
| C42 | H43 | 1.097078 |
| C42 | H44 | 1.098530 |
| C46 | C52 | 1.530726 |
| C46 | H47 | 1.100361 |
| C46 | C48 | 1.527399 |
| C48 | H50 | 1.096250 |
| C48 | H51 | 1.099644 |
| C48 | H49 | 1.099704 |
| C52 | H54 | 1.092757 |
| C52 | H55 | 1.098523 |
| C52 | H53 | 1.099911 |
| C56 | C58 | 1.524436 |
| C56 | H57 | 1.097669 |
| C56 | C62 | 1.527919 |
| C58 | H61 | 1.100371 |
| C58 | H60 | 1.096705 |
| C58 | H59 | 1.099926 |
| C62 | H64 | 1.096030 |
| C62 | H65 | 1.097219 |
| C62 | H63 | 1.099449 |
| C66 | C72 | 1.528828 |
| C66 | H67 | 1.099744 |
| C66 | C68 | 1.525414 |
| C68 | H71 | 1.099980 |
| C68 | H69 | 1.098425 |
| C68 | H70 | 1.096844 |
| C72 | H74 | 1.095490 |
| C72 | H75 | 1.098609 |
| C72 | H73 | 1.099766 |
| C76 | C82 | 1.528223 |
| C76 | H77 | 1.097089 |
| C76 | C78 | 1.523886 |
| C78 | H81 | 1.100217 |
| C78 | H80 | 1.098577 |
| C78 | H79 | 1.099104 |
| C82 | H85 | 1.096335 |
| C82 | H84 | 1.097910 |
| C82 | H83 | 1.099461 |
| C86 | C88 | 1.529302 |
| C86 | H87 | 1.100695 |
| C86 | C92 | 1.528946 |
| C88 | H90 | 1.095294 |
| C88 | H89 | 1.099912 |
| C88 | H91 | 1.096302 |
| C92 | H94 | 1.096542 |
| C92 | H93 | 1.098471 |
| C92 | H95 | 1.099916 |