| Title: | /L=CO2/1e- 1-CO2H+1e- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478833 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C40H61FeNO2P3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 4 |
| Charge | 2 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | P2 | 2.387548 |
| Fe1 | N5 | 2.182302 |
| Fe1 | C105 | 1.908873 |
| Fe1 | P4 | 2.362159 |
| P2 | C14 | 1.832283 |
| P2 | C45 | 1.864126 |
| P2 | C55 | 1.874529 |
| P3 | C75 | 1.863676 |
| P3 | C65 | 1.854403 |
| P3 | C27 | 1.826648 |
| P4 | C85 | 1.865384 |
| P4 | C40 | 1.825620 |
| P4 | C95 | 1.871478 |
| N5 | C19 | 1.464542 |
| N5 | C32 | 1.461703 |
| N5 | C6 | 1.459198 |
| C6 | C14 | 1.403563 |
| C6 | C7 | 1.392227 |
| C7 | C9 | 1.392457 |
| C7 | H8 | 1.087623 |
| C9 | H10 | 1.090082 |
| C9 | C11 | 1.398590 |
| C11 | C12 | 1.399178 |
| C11 | C15 | 1.500311 |
| C12 | C14 | 1.397150 |
| C12 | H13 | 1.089502 |
| C15 | H17 | 1.097362 |
| C15 | H18 | 1.097127 |
| C15 | H16 | 1.100775 |
| C19 | C20 | 1.392640 |
| C19 | C27 | 1.405319 |
| C20 | H21 | 1.087916 |
| C20 | C22 | 1.392308 |
| C22 | H23 | 1.090112 |
| C22 | C24 | 1.398769 |
| C24 | C25 | 1.399551 |
| C24 | C28 | 1.500312 |
| C25 | H26 | 1.089629 |
| C25 | C27 | 1.397207 |
| C28 | H30 | 1.097226 |
| C28 | H29 | 1.100829 |
| C28 | H31 | 1.097315 |
| C32 | C40 | 1.400816 |
| C32 | C33 | 1.393843 |
| C33 | H34 | 1.087805 |
| C33 | C35 | 1.390918 |
| C35 | C37 | 1.399499 |
| C35 | H36 | 1.090054 |
| C37 | C38 | 1.398289 |
| C37 | C41 | 1.499997 |
| C38 | H39 | 1.087695 |
| C38 | C40 | 1.398432 |
| C41 | H44 | 1.100581 |
| C41 | H42 | 1.096939 |
| C41 | H43 | 1.097685 |
| C45 | C51 | 1.530703 |
| C45 | H46 | 1.101913 |
| C45 | C47 | 1.529080 |
| C47 | H48 | 1.094330 |
| C47 | H50 | 1.099305 |
| C47 | H49 | 1.095291 |
| C51 | H53 | 1.092383 |
| C51 | H54 | 1.095950 |
| C51 | H52 | 1.099202 |
| C55 | C57 | 1.525635 |
| C55 | H56 | 1.097991 |
| C55 | C61 | 1.526577 |
| C57 | H60 | 1.099877 |
| C57 | H59 | 1.096364 |
| C57 | H58 | 1.099398 |
| C61 | H63 | 1.095978 |
| C61 | H64 | 1.097431 |
| C61 | H62 | 1.099043 |
| C65 | C71 | 1.528575 |
| C65 | H66 | 1.100385 |
| C65 | C67 | 1.524925 |
| C67 | H70 | 1.099594 |
| C67 | H68 | 1.097340 |
| C67 | H69 | 1.096809 |
| C71 | H73 | 1.095309 |
| C71 | H74 | 1.097260 |
| C71 | H72 | 1.099434 |
| C75 | C81 | 1.528254 |
| C75 | H76 | 1.097798 |
| C75 | C77 | 1.524232 |
| C77 | H79 | 1.098194 |
| C77 | H80 | 1.099855 |
| C77 | H78 | 1.098798 |
| C81 | H84 | 1.095997 |
| C81 | H83 | 1.096615 |
| C81 | H82 | 1.098989 |
| C85 | C87 | 1.529766 |
| C85 | H86 | 1.099891 |
| C85 | C91 | 1.526283 |
| C87 | H89 | 1.095527 |
| C87 | H88 | 1.099306 |
| C87 | H90 | 1.095733 |
| C91 | H93 | 1.097169 |
| C91 | H92 | 1.096987 |
| C91 | H94 | 1.099233 |
| C95 | H96 | 1.100166 |
| C95 | C101 | 1.527675 |
| C95 | C97 | 1.525395 |
| C97 | H100 | 1.099661 |
| C97 | H99 | 1.097005 |
| C97 | H98 |