| Title: | /L=NCMe/1e- 1-NCMe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478815 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C41H63FeN2P3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 4 |
| Charge | 1 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | P2 | 2.401378 |
| Fe1 | P3 | 2.351423 |
| Fe1 | N106 | 1.989728 |
| Fe1 | P4 | 2.393632 |
| P2 | C55 | 1.887137 |
| P2 | C45 | 1.873667 |
| P2 | C14 | 1.842386 |
| P3 | C75 | 1.875520 |
| P3 | C65 | 1.866729 |
| P3 | C27 | 1.841667 |
| P4 | C85 | 1.884383 |
| P4 | C40 | 1.843095 |
| P4 | C95 | 1.880042 |
| N5 | C19 | 1.426010 |
| N5 | C6 | 1.423657 |
| N5 | C32 | 1.425475 |
| C6 | C14 | 1.408256 |
| C6 | C7 | 1.398323 |
| C7 | C9 | 1.391145 |
| C7 | H8 | 1.088939 |
| C9 | H10 | 1.090836 |
| C9 | C11 | 1.398953 |
| C11 | C12 | 1.399251 |
| C11 | C15 | 1.502604 |
| C12 | C14 | 1.399265 |
| C12 | H13 | 1.089589 |
| C15 | H18 | 1.101053 |
| C15 | H16 | 1.097880 |
| C15 | H17 | 1.097907 |
| C19 | C27 | 1.408787 |
| C19 | C20 | 1.398639 |
| C20 | H21 | 1.089262 |
| C20 | C22 | 1.390302 |
| C22 | H23 | 1.090937 |
| C22 | C24 | 1.400142 |
| C24 | C25 | 1.399070 |
| C24 | C28 | 1.502615 |
| C25 | H26 | 1.089665 |
| C25 | C27 | 1.400522 |
| C28 | H29 | 1.099775 |
| C28 | H30 | 1.097217 |
| C28 | H31 | 1.099736 |
| C32 | C40 | 1.407107 |
| C32 | C33 | 1.399739 |
| C33 | C35 | 1.389604 |
| C33 | H34 | 1.089029 |
| C35 | C37 | 1.399724 |
| C35 | H36 | 1.090828 |
| C37 | C38 | 1.398182 |
| C37 | C41 | 1.502460 |
| C38 | H39 | 1.086512 |
| C38 | C40 | 1.401107 |
| C41 | H43 | 1.098911 |
| C41 | H44 | 1.100464 |
| C41 | H42 | 1.097267 |
| C45 | H46 | 1.100384 |
| C45 | C51 | 1.530937 |
| C45 | C47 | 1.526620 |
| C47 | H49 | 1.095963 |
| C47 | H48 | 1.098735 |
| C47 | H50 | 1.100281 |
| C51 | H54 | 1.098060 |
| C51 | H52 | 1.100353 |
| C51 | H53 | 1.092815 |
| C55 | C57 | 1.524511 |
| C55 | H56 | 1.098098 |
| C55 | C61 | 1.528098 |
| C57 | H58 | 1.100338 |
| C57 | H59 | 1.096684 |
| C57 | H60 | 1.101073 |
| C61 | H63 | 1.095892 |
| C61 | H64 | 1.097792 |
| C61 | H62 | 1.100011 |
| C65 | C71 | 1.528812 |
| C65 | H66 | 1.099585 |
| C65 | C67 | 1.524656 |
| C67 | H70 | 1.100502 |
| C67 | H68 | 1.099183 |
| C67 | H69 | 1.096857 |
| C71 | H73 | 1.095700 |
| C71 | H74 | 1.099735 |
| C71 | H72 | 1.100197 |
| C75 | C81 | 1.527481 |
| C75 | H76 | 1.097549 |
| C75 | C77 | 1.523591 |
| C77 | H79 | 1.098590 |
| C77 | H80 | 1.100831 |
| C77 | H78 | 1.099517 |
| C81 | H84 | 1.096800 |
| C81 | H83 | 1.097727 |
| C81 | H82 | 1.099953 |
| C85 | C87 | 1.529403 |
| C85 | H86 | 1.100185 |
| C85 | C91 | 1.528864 |
| C87 | H89 | 1.095386 |
| C87 | H88 | 1.100589 |
| C87 | H90 | 1.096281 |
| C91 | H93 | 1.096285 |
| C91 | H92 | 1.099028 |
| C91 | H94 | 1.100502 |
| C95 | C101 | 1.528087 |
| C95 | H96 | 1.098830 |
| C95 | C97 | 1.524283 |