| Title: | /L=CO2/2e- 1-CO+H2O |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478836 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C40H62FeNO2P3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 3 |
| Charge | 2 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | C105 | 1.741918 |
| Fe1 | P2 | 2.346606 |
| Fe1 | N5 | 2.047074 |
| Fe1 | P3 | 2.331482 |
| Fe1 | P4 | 2.338894 |
| P2 | C55 | 1.877519 |
| P2 | C45 | 1.859360 |
| P2 | C14 | 1.827682 |
| P3 | C75 | 1.861704 |
| P3 | C65 | 1.850471 |
| P3 | C27 | 1.827292 |
| P4 | C85 | 1.866731 |
| P4 | C40 | 1.831271 |
| P4 | C95 | 1.867282 |
| N5 | C19 | 1.471120 |
| N5 | C32 | 1.467625 |
| N5 | C6 | 1.468318 |
| C6 | C7 | 1.390637 |
| C6 | C14 | 1.401981 |
| C7 | C9 | 1.393434 |
| C7 | H8 | 1.087572 |
| C9 | H10 | 1.090010 |
| C9 | C11 | 1.398506 |
| C11 | C12 | 1.399952 |
| C11 | C15 | 1.500229 |
| C12 | H13 | 1.089862 |
| C12 | C14 | 1.395648 |
| C15 | H17 | 1.097622 |
| C15 | H18 | 1.096928 |
| C15 | H16 | 1.100712 |
| C19 | C20 | 1.390701 |
| C19 | C27 | 1.404455 |
| C20 | H21 | 1.088008 |
| C20 | C22 | 1.393180 |
| C22 | H23 | 1.090036 |
| C22 | C24 | 1.398830 |
| C24 | C25 | 1.400462 |
| C24 | C28 | 1.500012 |
| C25 | H26 | 1.089746 |
| C25 | C27 | 1.395933 |
| C28 | H30 | 1.097150 |
| C28 | H29 | 1.100828 |
| C28 | H31 | 1.097230 |
| C32 | C40 | 1.400758 |
| C32 | C33 | 1.392048 |
| C33 | H34 | 1.087779 |
| C33 | C35 | 1.391642 |
| C35 | C37 | 1.399502 |
| C35 | H36 | 1.090078 |
| C37 | C38 | 1.399035 |
| C37 | C41 | 1.500276 |
| C38 | H39 | 1.087893 |
| C38 | C40 | 1.397758 |
| C41 | H44 | 1.100493 |
| C41 | H42 | 1.096901 |
| C41 | H43 | 1.097824 |
| C45 | C51 | 1.531830 |
| C45 | H46 | 1.101731 |
| C45 | C47 | 1.525353 |
| C47 | H48 | 1.096248 |
| C47 | H50 | 1.099434 |
| C47 | H49 | 1.095099 |
| C51 | H53 | 1.093148 |
| C51 | H52 | 1.099106 |
| C51 | H54 | 1.096052 |
| C55 | C61 | 1.525802 |
| C55 | C57 | 1.526001 |
| C55 | H56 | 1.098587 |
| C57 | H60 | 1.099750 |
| C57 | H58 | 1.099494 |
| C57 | H59 | 1.096071 |
| C61 | H63 | 1.095473 |
| C61 | H64 | 1.098009 |
| C61 | H62 | 1.099229 |
| C65 | C71 | 1.528743 |
| C65 | H66 | 1.100506 |
| C65 | C67 | 1.524651 |
| C67 | H70 | 1.099225 |
| C67 | H68 | 1.098030 |
| C67 | H69 | 1.096699 |
| C71 | H73 | 1.095091 |
| C71 | H74 | 1.098603 |
| C71 | H72 | 1.099039 |
| C75 | C81 | 1.528156 |
| C75 | H76 | 1.098457 |
| C75 | C77 | 1.524749 |
| C77 | H79 | 1.098046 |
| C77 | H80 | 1.099695 |
| C77 | H78 | 1.098741 |
| C81 | H84 | 1.096223 |
| C81 | H83 | 1.096091 |
| C81 | H82 | 1.098787 |
| C85 | C87 | 1.529962 |
| C85 | H86 | 1.100075 |
| C85 | C91 | 1.526915 |
| C87 | H89 | 1.095697 |
| C87 | H88 | 1.099348 |
| C87 | H90 | 1.095608 |
| C91 | H93 | 1.096156 |
| C91 | H92 | 1.097740 |
| C91 | H94 | 1.099459 |
| C95 | H96 | 1.099736 |
| C95 | C101 | 1.529034 |
| C95 | C97 | 1.524690 |