| Title: | 1_with_vacancy_+2e- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478839 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C39H60FeNP3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 3 |
| Charge | 0 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | P3 | 2.240990 |
| Fe1 | P4 | 2.282332 |
| Fe1 | P2 | 2.357014 |
| P2 | C29 | 1.873323 |
| P2 | C6 | 1.838414 |
| P2 | C19 | 1.895533 |
| P3 | C62 | 1.882993 |
| P3 | C52 | 1.868565 |
| P3 | C39 | 1.841466 |
| P4 | C95 | 1.903307 |
| P4 | C85 | 1.878299 |
| P4 | C72 | 1.805837 |
| N5 | C73 | 1.445747 |
| N5 | C40 | 1.438506 |
| N5 | C7 | 1.437824 |
| C6 | C7 | 1.406276 |
| C6 | C13 | 1.397988 |
| C7 | C8 | 1.394021 |
| C8 | H9 | 1.089493 |
| C8 | C10 | 1.393861 |
| C10 | C12 | 1.398697 |
| C10 | H11 | 1.091009 |
| C12 | C15 | 1.502956 |
| C12 | C13 | 1.400904 |
| C13 | H14 | 1.090389 |
| C15 | H18 | 1.097727 |
| C15 | H16 | 1.101011 |
| C15 | H17 | 1.098418 |
| C19 | C25 | 1.525165 |
| C19 | C21 | 1.526048 |
| C19 | H20 | 1.100352 |
| C21 | H24 | 1.099171 |
| C21 | H23 | 1.100682 |
| C21 | H22 | 1.095838 |
| C25 | H27 | 1.101308 |
| C25 | H28 | 1.096444 |
| C25 | H26 | 1.100559 |
| C29 | H30 | 1.101788 |
| C29 | C35 | 1.532785 |
| C29 | C31 | 1.525404 |
| C31 | H34 | 1.095541 |
| C31 | H32 | 1.098209 |
| C31 | H33 | 1.100579 |
| C35 | H37 | 1.100505 |
| C35 | H38 | 1.101095 |
| C35 | H36 | 1.093690 |
| C39 | C46 | 1.398140 |
| C39 | C40 | 1.413024 |
| C40 | C41 | 1.397404 |
| C41 | C43 | 1.392999 |
| C41 | H42 | 1.089002 |
| C43 | H44 | 1.091137 |
| C43 | C45 | 1.399507 |
| C45 | C48 | 1.503117 |
| C45 | C46 | 1.401014 |
| C46 | H47 | 1.090328 |
| C48 | H51 | 1.098636 |
| C48 | H50 | 1.097796 |
| C48 | H49 | 1.101142 |
| C52 | C54 | 1.527749 |
| C52 | H53 | 1.100185 |
| C52 | C58 | 1.523244 |
| C54 | H57 | 1.101052 |
| C54 | H56 | 1.100556 |
| C54 | H55 | 1.096451 |
| C58 | H59 | 1.099443 |
| C58 | H61 | 1.097497 |
| C58 | H60 | 1.100907 |
| C62 | H63 | 1.099086 |
| C62 | C68 | 1.523928 |
| C62 | C64 | 1.524855 |
| C64 | H66 | 1.100779 |
| C64 | H65 | 1.098614 |
| C64 | H67 | 1.098690 |
| C68 | H70 | 1.101070 |
| C68 | H71 | 1.099188 |
| C68 | H69 | 1.099693 |
| C72 | C73 | 1.435401 |
| C72 | C79 | 1.431579 |
| C73 | C74 | 1.384230 |
| C74 | H75 | 1.090340 |
| C74 | C76 | 1.407917 |
| C76 | H77 | 1.090254 |
| C76 | C78 | 1.413095 |
| C78 | C79 | 1.387815 |
| C78 | C101 | 1.504630 |
| C79 | H80 | 1.088555 |
| C81 | H82 | 1.096680 |
| C81 | H83 | 1.101422 |
| C81 | C95 | 1.526106 |
| C81 | H84 | 1.097142 |
| C85 | C91 | 1.529677 |
| C85 | H86 | 1.101195 |
| C85 | C87 | 1.527728 |
| C87 | H89 | 1.101340 |
| C87 | H88 | 1.096245 |
| C87 | H90 | 1.096578 |
| C91 | H92 | 1.099593 |
| C91 | H94 |