| Title: | /L=CO2/1e- 1-CO2+1e- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478832 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C40H60FeNO2P3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 4 |
| Charge | 1 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | C105 | 1.975954 |
| Fe1 | O107 | 2.058515 |
| P2 | C55 | 1.874875 |
| P2 | C14 | 1.830376 |
| P2 | C45 | 1.868658 |
| P3 | C75 | 1.868559 |
| P3 | C65 | 1.862255 |
| P3 | C27 | 1.834041 |
| P4 | C85 | 1.875510 |
| P4 | C40 | 1.831301 |
| P4 | C95 | 1.872290 |
| N5 | C19 | 1.435374 |
| N5 | C32 | 1.436130 |
| N5 | C6 | 1.433739 |
| C6 | C14 | 1.406466 |
| C6 | C7 | 1.395824 |
| C7 | C9 | 1.392086 |
| C7 | H8 | 1.088442 |
| C9 | H10 | 1.090492 |
| C9 | C11 | 1.398184 |
| C11 | C12 | 1.399236 |
| C11 | C15 | 1.501741 |
| C12 | C14 | 1.397926 |
| C12 | H13 | 1.089633 |
| C15 | H17 | 1.098209 |
| C15 | H18 | 1.097223 |
| C15 | H16 | 1.100789 |
| C19 | C20 | 1.396737 |
| C19 | C27 | 1.407787 |
| C20 | H21 | 1.088545 |
| C20 | C22 | 1.390771 |
| C22 | H23 | 1.090572 |
| C22 | C24 | 1.398926 |
| C24 | C25 | 1.398597 |
| C24 | C28 | 1.501544 |
| C25 | H26 | 1.088905 |
| C25 | C27 | 1.399676 |
| C28 | H30 | 1.097465 |
| C28 | H29 | 1.100931 |
| C28 | H31 | 1.097761 |
| C32 | C40 | 1.404185 |
| C32 | C33 | 1.399117 |
| C33 | H34 | 1.088324 |
| C33 | C35 | 1.388699 |
| C35 | C37 | 1.399751 |
| C35 | H36 | 1.090531 |
| C37 | C38 | 1.397206 |
| C37 | C41 | 1.501601 |
| C38 | H39 | 1.086419 |
| C38 | C40 | 1.401675 |
| C41 | H44 | 1.100176 |
| C41 | H42 | 1.097096 |
| C41 | H43 | 1.098873 |
| C45 | C47 | 1.526652 |
| C45 | C51 | 1.529755 |
| C45 | H46 | 1.100820 |
| C47 | H49 | 1.095838 |
| C47 | H48 | 1.097229 |
| C47 | H50 | 1.099652 |
| C51 | H54 | 1.097348 |
| C51 | H52 | 1.099657 |
| C51 | H53 | 1.092242 |
| C55 | C57 | 1.524491 |
| C55 | H56 | 1.098242 |
| C55 | C61 | 1.527321 |
| C57 | H60 | 1.100238 |
| C57 | H59 | 1.096883 |
| C57 | H58 | 1.099755 |
| C61 | H62 | 1.099382 |
| C61 | H64 | 1.097816 |
| C61 | H63 | 1.096067 |
| C65 | C71 | 1.529031 |
| C65 | H66 | 1.099890 |
| C65 | C67 | 1.526967 |
| C67 | H69 | 1.096450 |
| C67 | H70 | 1.100103 |
| C67 | H68 | 1.095030 |
| C71 | H73 | 1.095257 |
| C71 | H74 | 1.098833 |
| C71 | H72 | 1.099552 |
| C75 | C81 | 1.528032 |
| C75 | H76 | 1.096215 |
| C75 | C77 | 1.523645 |
| C77 | H79 | 1.098662 |
| C77 | H80 | 1.100179 |
| C77 | H78 | 1.098831 |
| C81 | H84 | 1.096376 |
| C81 | H83 | 1.098236 |
| C81 | H82 | 1.099329 |
| C85 | C87 | 1.529823 |
| C85 | H86 | 1.100454 |
| C85 | C91 | 1.528676 |
| C87 | H88 | 1.100161 |
| C87 | H90 | 1.096376 |
| C87 | H89 | 1.095245 |
| C91 | H93 | 1.095505 |
| C91 | H92 | 1.098195 |
| C91 | H94 | 1.100026 |
| C95 | H96 | 1.098720 |
| C95 | C101 | 1.528338 |
| C95 | C97 | 1.523856 |
| C97 | H99 | 1.097431 |
| C97 | H100 | 1.100423 |
| C97 | H98 | 1.096933 |
| C101 | H104 | 1.096372 |
| C101 | H103 | 1.097290 |
| C101 | H102 | 1.099439 |