| Title: | /L=NCMe/0e- 1-NCMe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478814 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C41H63FeN2P3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 5 |
| Charge | 2 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N106 | 2.045395 |
| P2 | C55 | 1.874676 |
| P2 | C45 | 1.863613 |
| P2 | C14 | 1.830164 |
| P3 | C75 | 1.862976 |
| P3 | C65 | 1.855556 |
| P3 | C27 | 1.829230 |
| P4 | C85 | 1.870119 |
| P4 | C40 | 1.828762 |
| P4 | C95 | 1.869225 |
| N5 | C19 | 1.439767 |
| N5 | C6 | 1.437928 |
| N5 | C32 | 1.439143 |
| C6 | C14 | 1.406969 |
| C6 | C7 | 1.395713 |
| C7 | C9 | 1.391756 |
| C7 | H8 | 1.088390 |
| C9 | H10 | 1.090428 |
| C9 | C11 | 1.398650 |
| C11 | C12 | 1.398914 |
| C11 | C15 | 1.501444 |
| C12 | C14 | 1.397992 |
| C12 | H13 | 1.089735 |
| C15 | H18 | 1.100833 |
| C15 | H16 | 1.097422 |
| C15 | H17 | 1.097692 |
| C19 | C27 | 1.407578 |
| C19 | C20 | 1.397065 |
| C20 | H21 | 1.088561 |
| C20 | C22 | 1.389746 |
| C22 | H23 | 1.090549 |
| C22 | C24 | 1.400534 |
| C24 | C25 | 1.397967 |
| C24 | C28 | 1.501161 |
| C25 | H26 | 1.089592 |
| C25 | C27 | 1.400118 |
| C28 | H29 | 1.099534 |
| C28 | H30 | 1.096817 |
| C28 | H31 | 1.099407 |
| C32 | C40 | 1.404675 |
| C32 | C33 | 1.397760 |
| C33 | C35 | 1.389664 |
| C33 | H34 | 1.088442 |
| C35 | C37 | 1.399903 |
| C35 | H36 | 1.090375 |
| C37 | C38 | 1.397335 |
| C37 | C41 | 1.501225 |
| C38 | H39 | 1.086782 |
| C38 | C40 | 1.400294 |
| C41 | H43 | 1.098695 |
| C41 | H44 | 1.100140 |
| C41 | H42 | 1.096919 |
| C45 | H46 | 1.100249 |
| C45 | C51 | 1.530041 |
| C45 | C47 | 1.526645 |
| C47 | H49 | 1.095926 |
| C47 | H48 | 1.099084 |
| C47 | H50 | 1.099410 |
| C51 | H54 | 1.097762 |
| C51 | H52 | 1.099513 |
| C51 | H53 | 1.092600 |
| C55 | C57 | 1.524392 |
| C55 | H56 | 1.097973 |
| C55 | C61 | 1.528013 |
| C57 | H58 | 1.099822 |
| C57 | H59 | 1.096808 |
| C57 | H60 | 1.100181 |
| C61 | H63 | 1.096324 |
| C61 | H64 | 1.097125 |
| C61 | H62 | 1.099269 |
| C65 | C71 | 1.528835 |
| C65 | H66 | 1.099686 |
| C65 | C67 | 1.525800 |
| C67 | H70 | 1.099611 |
| C67 | H68 | 1.099233 |
| C67 | H69 | 1.096724 |
| C71 | H73 | 1.095457 |
| C71 | H74 | 1.099328 |
| C71 | H72 | 1.099433 |
| C75 | C81 | 1.527465 |
| C75 | H76 | 1.097209 |
| C75 | C77 | 1.524120 |
| C77 | H79 | 1.098419 |
| C77 | H80 | 1.099992 |
| C77 | H78 | 1.098963 |
| C81 | H84 | 1.096141 |
| C81 | H83 | 1.097531 |
| C81 | H82 | 1.099201 |
| C85 | C87 | 1.528558 |
| C85 | H86 | 1.100433 |
| C85 | C91 | 1.529081 |
| C87 | H89 | 1.095370 |
| C87 | H88 | 1.099744 |
| C87 | H90 | 1.096032 |
| C91 | H93 | 1.096207 |
| C91 | H92 | 1.098388 |
| C91 | H94 | 1.099599 |
| C95 | C101 | 1.528033 |
| C95 | H96 | 1.098711 |
| C95 | C97 | 1.524287 |
| C97 | H99 | 1.097307 |
| C97 | H100 | 1.100074 |
| C97 | H98 | 1.096806 |