| Title: | /L=CO2/0e- 1-CO2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478831 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C40H60FeNO2P3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 5 |
| Charge | 2 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| P2 | C14 | 1.834005 |
| P2 | C55 | 1.872182 |
| P2 | C45 | 1.860728 |
| P3 | C75 | 1.861817 |
| P3 | C65 | 1.854252 |
| P3 | C27 | 1.828424 |
| P4 | C85 | 1.868035 |
| P4 | C40 | 1.827526 |
| P4 | C95 | 1.869567 |
| N5 | C19 | 1.446880 |
| N5 | C6 | 1.445714 |
| N5 | C32 | 1.447949 |
| C6 | C14 | 1.406835 |
| C6 | C7 | 1.396153 |
| C7 | C9 | 1.390258 |
| C7 | H8 | 1.088132 |
| C9 | H10 | 1.090338 |
| C9 | C11 | 1.399762 |
| C11 | C12 | 1.397503 |
| C11 | C15 | 1.500875 |
| C12 | C14 | 1.399423 |
| C12 | H13 | 1.089305 |
| C15 | H18 | 1.100634 |
| C15 | H16 | 1.097986 |
| C15 | H17 | 1.097117 |
| C19 | C27 | 1.406794 |
| C19 | C20 | 1.394297 |
| C20 | H21 | 1.088528 |
| C20 | C22 | 1.391449 |
| C22 | H23 | 1.090331 |
| C22 | C24 | 1.399292 |
| C24 | C25 | 1.399394 |
| C24 | C28 | 1.500885 |
| C25 | H26 | 1.089629 |
| C25 | C27 | 1.398320 |
| C28 | H30 | 1.097140 |
| C28 | H29 | 1.100788 |
| C28 | H31 | 1.097685 |
| C32 | C40 | 1.405031 |
| C32 | C33 | 1.396693 |
| C33 | H34 | 1.088095 |
| C33 | C35 | 1.389971 |
| C35 | C37 | 1.399703 |
| C35 | H36 | 1.090294 |
| C37 | C38 | 1.397671 |
| C37 | C41 | 1.500927 |
| C38 | H39 | 1.087444 |
| C38 | C40 | 1.399910 |
| C41 | H42 | 1.096932 |
| C41 | H44 | 1.098303 |
| C41 | H43 | 1.100264 |
| C45 | C51 | 1.529216 |
| C45 | H46 | 1.099925 |
| C45 | C47 | 1.526767 |
| C47 | H48 | 1.099575 |
| C47 | H50 | 1.099374 |
| C47 | H49 | 1.096268 |
| C51 | H53 | 1.092831 |
| C51 | H54 | 1.097878 |
| C51 | H52 | 1.099239 |
| C55 | C57 | 1.524524 |
| C55 | H56 | 1.097920 |
| C55 | C61 | 1.528384 |
| C57 | H60 | 1.100067 |
| C57 | H58 | 1.099689 |
| C57 | H59 | 1.096801 |
| C61 | H63 | 1.096205 |
| C61 | H64 | 1.096825 |
| C61 | H62 | 1.099109 |
| C65 | C71 | 1.528631 |
| C65 | H66 | 1.099902 |
| C65 | C67 | 1.525205 |
| C67 | H70 | 1.099470 |
| C67 | H68 | 1.098963 |
| C67 | H69 | 1.096643 |
| C71 | H73 | 1.095344 |
| C71 | H74 | 1.099012 |
| C71 | H72 | 1.099217 |
| C75 | C81 | 1.527839 |
| C75 | H76 | 1.097624 |
| C75 | C77 | 1.524148 |
| C77 | H79 | 1.098370 |
| C77 | H80 | 1.099837 |
| C77 | H78 | 1.098908 |
| C81 | H84 | 1.096144 |
| C81 | H83 | 1.097519 |
| C81 | H82 | 1.099107 |
| C85 | C87 | 1.528608 |
| C85 | H86 | 1.100448 |
| C85 | C91 | 1.528797 |
| C87 | H88 | 1.099580 |
| C87 | H90 | 1.096075 |
| C87 | H89 | 1.095442 |
| C91 | H93 | 1.096114 |
| C91 | H92 | 1.098476 |
| C91 | H94 | 1.099475 |
| C95 | H96 | 1.098955 |
| C95 | C101 | 1.528153 |
| C95 | C97 | 1.523909 |
| C97 | H99 | 1.097547 |
| C97 | H100 | 1.100002 |
| C97 | H98 | 1.096736 |
| C101 | H104 | 1.096400 |
| C101 | H103 | 1.096970 |
| C101 | H102 | 1.099199 |
| C105 | O106 | 1.150168 |
| C105 | O107 | 1.165631 |