| Title: | 1_with_vacancy |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478837 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C39H60FeNP3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 5 |
| Charge | 2 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | P4 | 2.405879 |
| Fe1 | P2 | 2.390129 |
| P2 | C29 | 1.856614 |
| P2 | C6 | 1.833543 |
| P2 | C19 | 1.873715 |
| P3 | C62 | 1.861910 |
| P3 | C52 | 1.849999 |
| P3 | C39 | 1.829418 |
| P4 | C95 | 1.869944 |
| P4 | C85 | 1.861295 |
| P4 | C72 | 1.830825 |
| N5 | C73 | 1.453190 |
| N5 | C7 | 1.451894 |
| N5 | C40 | 1.452306 |
| C6 | C13 | 1.397651 |
| C6 | C7 | 1.409318 |
| C7 | C8 | 1.393713 |
| C8 | C10 | 1.391910 |
| C8 | H9 | 1.088293 |
| C10 | H11 | 1.090141 |
| C10 | C12 | 1.399030 |
| C12 | C13 | 1.399235 |
| C12 | C15 | 1.500633 |
| C13 | H14 | 1.090113 |
| C15 | H18 | 1.096922 |
| C15 | H16 | 1.100512 |
| C15 | H17 | 1.098008 |
| C19 | C25 | 1.525236 |
| C19 | C21 | 1.526331 |
| C19 | H20 | 1.098824 |
| C21 | H24 | 1.097952 |
| C21 | H23 | 1.099292 |
| C21 | H22 | 1.095656 |
| C25 | H27 | 1.099825 |
| C25 | H28 | 1.096408 |
| C25 | H26 | 1.099651 |
| C29 | C31 | 1.526639 |
| C29 | H30 | 1.100778 |
| C29 | C35 | 1.531541 |
| C31 | H33 | 1.099294 |
| C31 | H32 | 1.099658 |
| C31 | H34 | 1.095615 |
| C35 | H37 | 1.099345 |
| C35 | H38 | 1.100401 |
| C35 | H36 | 1.093151 |
| C39 | C46 | 1.398676 |
| C39 | C40 | 1.407315 |
| C40 | C41 | 1.394111 |
| C41 | C43 | 1.390950 |
| C41 | H42 | 1.088446 |
| C43 | H44 | 1.090270 |
| C43 | C45 | 1.400120 |
| C45 | C46 | 1.398846 |
| C45 | C48 | 1.500520 |
| C46 | H47 | 1.089842 |
| C48 | H51 | 1.098369 |
| C48 | H50 | 1.096798 |
| C48 | H49 | 1.100210 |
| C52 | C54 | 1.528340 |
| C52 | H53 | 1.100028 |
| C52 | C58 | 1.524877 |
| C54 | H57 | 1.100319 |
| C54 | H56 | 1.099148 |
| C54 | H55 | 1.095910 |
| C58 | H61 | 1.096612 |
| C58 | H60 | 1.099296 |
| C58 | H59 | 1.100390 |
| C62 | H63 | 1.098738 |
| C62 | C68 | 1.525263 |
| C62 | C64 | 1.525343 |
| C64 | H66 | 1.099166 |
| C64 | H65 | 1.096021 |
| C64 | H67 | 1.096681 |
| C68 | H70 | 1.099634 |
| C68 | H71 | 1.098201 |
| C68 | H69 | 1.098711 |
| C72 | C79 | 1.398842 |
| C72 | C73 | 1.407525 |
| C73 | C74 | 1.394801 |
| C74 | H75 | 1.088377 |
| C74 | C76 | 1.390812 |
| C76 | H77 | 1.090308 |
| C76 | C78 | 1.399659 |
| C78 | C101 | 1.500649 |
| C78 | C79 | 1.398047 |
| C79 | H80 | 1.087749 |
| C81 | H82 | 1.095539 |
| C81 | H83 | 1.099132 |
| C81 | C95 | 1.527652 |
| C81 | H84 | 1.095963 |
| C85 | C91 | 1.530461 |
| C85 | H86 | 1.100452 |
| C85 | C87 | 1.527756 |
| C87 | H89 | 1.099503 |
| C87 | H88 | 1.095571 |
| C87 | H90 | 1.095796 |
| C91 | H92 | 1.098226 |
| C91 | H94 | 1.099384 |
| C91 | H93 |