| Title: | /L=Cl/1e- 1-Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478800 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C39H60ClFeNP3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 4 |
| Charge | 0 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | Cl5 | 2.371406 |
| Fe1 | P4 | 2.384207 |
| Fe1 | P2 | 2.381236 |
| Fe1 | P3 | 2.348659 |
| P2 | C46 | 1.876093 |
| P2 | C56 | 1.891754 |
| P2 | C15 | 1.845627 |
| P3 | C76 | 1.881659 |
| P3 | C66 | 1.869432 |
| P3 | C28 | 1.844339 |
| P4 | C86 | 1.882955 |
| P4 | C41 | 1.846090 |
| P4 | C96 | 1.886614 |
| N6 | C20 | 1.425586 |
| N6 | C7 | 1.422481 |
| N6 | C33 | 1.425885 |
| C7 | C8 | 1.396765 |
| C7 | C15 | 1.409098 |
| C8 | H9 | 1.089063 |
| C8 | C10 | 1.392206 |
| C10 | C12 | 1.397782 |
| C10 | H11 | 1.090867 |
| C12 | C13 | 1.400602 |
| C12 | C16 | 1.503017 |
| C13 | H14 | 1.089734 |
| C13 | C15 | 1.398259 |
| C16 | H17 | 1.097526 |
| C16 | H19 | 1.100781 |
| C16 | H18 | 1.098718 |
| C20 | C21 | 1.396922 |
| C20 | C28 | 1.411270 |
| C21 | H22 | 1.089248 |
| C21 | C23 | 1.392313 |
| C23 | C25 | 1.397752 |
| C23 | H24 | 1.090904 |
| C25 | C29 | 1.502684 |
| C25 | C26 | 1.401149 |
| C26 | C28 | 1.398612 |
| C26 | H27 | 1.089672 |
| C29 | H30 | 1.101064 |
| C29 | H31 | 1.098200 |
| C29 | H32 | 1.097669 |
| C33 | C41 | 1.408799 |
| C33 | C34 | 1.399512 |
| C34 | H35 | 1.089109 |
| C34 | C36 | 1.390096 |
| C36 | C38 | 1.398752 |
| C36 | H37 | 1.090810 |
| C38 | C39 | 1.398822 |
| C38 | C42 | 1.502655 |
| C39 | H40 | 1.086228 |
| C39 | C41 | 1.400976 |
| C42 | H45 | 1.100869 |
| C42 | H43 | 1.097420 |
| C42 | H44 | 1.098503 |
| C46 | C52 | 1.531311 |
| C46 | H47 | 1.100840 |
| C46 | C48 | 1.526472 |
| C48 | H50 | 1.096432 |
| C48 | H51 | 1.100641 |
| C48 | H49 | 1.098688 |
| C52 | H54 | 1.093143 |
| C52 | H55 | 1.099425 |
| C52 | H53 | 1.100921 |
| C56 | C58 | 1.524380 |
| C56 | H57 | 1.098055 |
| C56 | C62 | 1.528092 |
| C58 | H61 | 1.101325 |
| C58 | H60 | 1.096780 |
| C58 | H59 | 1.100452 |
| C62 | H64 | 1.096071 |
| C62 | H65 | 1.097941 |
| C62 | H63 | 1.100274 |
| C66 | C72 | 1.528419 |
| C66 | H67 | 1.099970 |
| C66 | C68 | 1.524529 |
| C68 | H71 | 1.101063 |
| C68 | H69 | 1.098584 |
| C68 | H70 | 1.097126 |
| C72 | H74 | 1.096009 |
| C72 | H75 | 1.099256 |
| C72 | H73 | 1.100826 |
| C76 | C82 | 1.526666 |
| C76 | H77 | 1.097007 |
| C76 | C78 | 1.523898 |
| C78 | H81 | 1.101145 |
| C78 | H80 | 1.098918 |
| C78 | H79 | 1.099367 |
| C82 | H85 | 1.097449 |
| C82 | H84 | 1.097714 |
| C82 | H83 | 1.100232 |
| C86 | C92 | 1.529499 |
| C86 | H87 | 1.100622 |
| C86 | C88 | 1.530006 |
| C88 | H90 | 1.095327 |
| C88 | H89 | 1.100888 |
| C88 | H91 | 1.096459 |
| C92 | H93 | 1.099082 |
| C92 | H95 | 1.100983 |
| C92 | H94 | 1.097478 |
| C96 | H97 | 1.097919 |
| C96 | C102 | 1.528134 |
| C96 | C98 | 1.524519 |
| C98 | H101 | 1.101297 |
| C98 | H100 | 1.097383 |
| C98 | H99 | 1.097216 |
| C102 | H105 | 1.096783 |
| C102 | H104 | 1.096522 |
| C102 | H103 | 1.100405 |