| Title: | /L=Cl/0e- 1-NCMe+Cl- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478802 |
| Program: | Orca 5.0 - STABLE |
| Author: | Bandeira, Nuno |
| Formula: | C41H63ClFeN2P3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 5 |
| Charge | 1 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N106 | 2.032461 |
| P2 | C55 | 1.872660 |
| P2 | C45 | 1.863751 |
| P2 | C14 | 1.834757 |
| P3 | C75 | 1.864607 |
| P3 | C65 | 1.856540 |
| P3 | C27 | 1.830331 |
| P4 | C85 | 1.871173 |
| P4 | C40 | 1.827251 |
| P4 | C95 | 1.870777 |
| N5 | C19 | 1.438495 |
| N5 | C6 | 1.436774 |
| N5 | C32 | 1.438936 |
| C6 | C14 | 1.407515 |
| C6 | C7 | 1.396634 |
| C7 | C9 | 1.390893 |
| C7 | H8 | 1.088343 |
| C9 | H10 | 1.090428 |
| C9 | C11 | 1.398670 |
| C11 | C12 | 1.398309 |
| C11 | C15 | 1.501389 |
| C12 | C14 | 1.398801 |
| C12 | H13 | 1.089182 |
| C15 | H18 | 1.100845 |
| C15 | H16 | 1.097457 |
| C15 | H17 | 1.097655 |
| C19 | C27 | 1.406107 |
| C19 | C20 | 1.396635 |
| C20 | H21 | 1.088631 |
| C20 | C22 | 1.389955 |
| C22 | H23 | 1.090573 |
| C22 | C24 | 1.400128 |
| C24 | C25 | 1.398297 |
| C24 | C28 | 1.501345 |
| C25 | H26 | 1.089371 |
| C25 | C27 | 1.399848 |
| C28 | H29 | 1.099529 |
| C28 | H30 | 1.096859 |
| C28 | H31 | 1.099436 |
| C32 | C40 | 1.404852 |
| C32 | C33 | 1.397959 |
| C33 | C35 | 1.389707 |
| C33 | H34 | 1.088351 |
| C35 | C37 | 1.399920 |
| C35 | H36 | 1.090411 |
| C37 | C38 | 1.397287 |
| C37 | C41 | 1.501310 |
| C38 | H39 | 1.086863 |
| C38 | C40 | 1.400181 |
| C41 | H43 | 1.098651 |
| C41 | H44 | 1.100215 |
| C41 | H42 | 1.096964 |
| C45 | C51 | 1.528644 |
| C45 | H46 | 1.099684 |
| C45 | C47 | 1.526442 |
| C47 | H49 | 1.096361 |
| C47 | H48 | 1.099387 |
| C47 | H50 | 1.099473 |
| C51 | H54 | 1.098137 |
| C51 | H52 | 1.099869 |
| C51 | H53 | 1.093520 |
| C55 | C57 | 1.524808 |
| C55 | H56 | 1.097938 |
| C55 | C61 | 1.529446 |
| C57 | H60 | 1.100235 |
| C57 | H58 | 1.099901 |
| C57 | H59 | 1.096920 |
| C61 | H62 | 1.099464 |
| C61 | H63 | 1.097147 |
| C61 | H64 | 1.097268 |
| C65 | C71 | 1.528936 |
| C65 | H66 | 1.099733 |
| C65 | C67 | 1.525141 |
| C67 | H69 | 1.096592 |
| C67 | H70 | 1.099961 |
| C67 | H68 | 1.098825 |
| C71 | H73 | 1.095464 |
| C71 | H74 | 1.099186 |
| C71 | H72 | 1.099524 |
| C75 | C77 | 1.523967 |
| C75 | C81 | 1.527667 |
| C75 | H76 | 1.097023 |
| C77 | H78 | 1.098976 |
| C77 | H79 | 1.098510 |
| C77 | H80 | 1.100045 |
| C81 | H84 | 1.096167 |
| C81 | H83 | 1.097584 |
| C81 | H82 | 1.099259 |
| C85 | C91 | 1.528750 |
| C85 | C87 | 1.528803 |
| C85 | H86 | 1.100425 |
| C87 | H89 | 1.095300 |
| C87 | H88 | 1.099783 |
| C87 | H90 | 1.096023 |
| C91 | H92 | 1.098373 |
| C91 | H94 | 1.099665 |
| C91 | H93 | 1.095910 |
| C95 | C101 | 1.528124 |
| C95 | H96 | 1.098811 |
| C95 | C97 | 1.523977 |
| C97 | H99 | 1.097398 |
| C97 | H100 |