| Title: | /L=CO2/2e- 1-CO2+2e- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478834 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C40H60FeNO2P3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 3 |
| Charge | 0 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | P2 | 2.346518 |
| Fe1 | C105 | 1.895706 |
| Fe1 | P3 | 2.329551 |
| Fe1 | O107 | 2.024010 |
| Fe1 | P4 | 2.377861 |
| P2 | C55 | 1.886835 |
| P2 | C14 | 1.848547 |
| P2 | C45 | 1.879712 |
| P3 | C75 | 1.882965 |
| P3 | C65 | 1.872727 |
| P3 | C27 | 1.850754 |
| P4 | C85 | 1.882708 |
| P4 | C40 | 1.838235 |
| P4 | C95 | 1.879723 |
| N5 | C19 | 1.423976 |
| N5 | C32 | 1.424285 |
| N5 | C6 | 1.422798 |
| C6 | C14 | 1.408023 |
| C6 | C7 | 1.397374 |
| C7 | C9 | 1.391740 |
| C7 | H8 | 1.089043 |
| C9 | H10 | 1.090848 |
| C9 | C11 | 1.398097 |
| C11 | C12 | 1.399938 |
| C11 | C15 | 1.502817 |
| C12 | C14 | 1.398792 |
| C12 | H13 | 1.089524 |
| C15 | H17 | 1.098662 |
| C15 | H18 | 1.097509 |
| C15 | H16 | 1.100911 |
| C19 | C20 | 1.397764 |
| C19 | C27 | 1.408648 |
| C20 | H21 | 1.089225 |
| C20 | C22 | 1.390708 |
| C22 | H23 | 1.090944 |
| C22 | C24 | 1.398690 |
| C24 | C25 | 1.399638 |
| C24 | C28 | 1.502643 |
| C25 | H26 | 1.088692 |
| C25 | C27 | 1.400530 |
| C28 | H30 | 1.097766 |
| C28 | H29 | 1.101158 |
| C28 | H31 | 1.098128 |
| C32 | C40 | 1.404838 |
| C32 | C33 | 1.400058 |
| C33 | H34 | 1.088900 |
| C33 | C35 | 1.388989 |
| C35 | C37 | 1.400247 |
| C35 | H36 | 1.090861 |
| C37 | C38 | 1.397692 |
| C37 | C41 | 1.502596 |
| C38 | H39 | 1.086046 |
| C38 | C40 | 1.401821 |
| C41 | H44 | 1.100238 |
| C41 | H42 | 1.097458 |
| C41 | H43 | 1.099453 |
| C45 | C47 | 1.526612 |
| C45 | C51 | 1.529947 |
| C45 | H46 | 1.100773 |
| C47 | H50 | 1.100482 |
| C47 | H48 | 1.096987 |
| C47 | H49 | 1.096094 |
| C51 | H52 | 1.100687 |
| C51 | H53 | 1.092119 |
| C51 | H54 | 1.096839 |
| C55 | C57 | 1.524349 |
| C55 | H56 | 1.097899 |
| C55 | C61 | 1.527703 |
| C57 | H60 | 1.101179 |
| C57 | H59 | 1.096963 |
| C57 | H58 | 1.100458 |
| C61 | H63 | 1.096570 |
| C61 | H64 | 1.098633 |
| C61 | H62 | 1.100347 |
| C65 | C71 | 1.528853 |
| C65 | H66 | 1.099958 |
| C65 | C67 | 1.526451 |
| C67 | H69 | 1.096738 |
| C67 | H70 | 1.101465 |
| C67 | H68 | 1.095309 |
| C71 | H73 | 1.095385 |
| C71 | H74 | 1.098603 |
| C71 | H72 | 1.100509 |
| C75 | C81 | 1.529288 |
| C75 | H76 | 1.095790 |
| C75 | C77 | 1.523178 |
| C77 | H79 | 1.098833 |
| C77 | H80 | 1.101126 |
| C77 | H78 | 1.099357 |
| C81 | H84 | 1.097612 |
| C81 | H83 | 1.098570 |
| C81 | H82 | 1.100029 |
| C85 | C87 | 1.530538 |
| C85 | H86 | 1.100057 |
| C85 | C91 | 1.528369 |
| C87 | H89 | 1.095088 |
| C87 | H88 | 1.100747 |
| C87 | H90 | 1.096402 |
| C91 | H93 | 1.096044 |
| C91 | H92 | 1.098889 |
| C91 | H94 | 1.100656 |
| C95 | H96 | 1.098192 |
| C95 | C101 | 1.528104 |
| C95 | C97 | 1.523864 |
| C97 | H100 | 1.101026 |
| C97 | H98 | 1.097310 |
| C97 | H99 | 1.097329 |