| Title: | /L=Cl/2e- 1-Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478801 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C39H60ClFeNP3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 3 |
| Charge | -1 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | Cl5 | 2.395504 |
| Fe1 | P4 | 2.363826 |
| Fe1 | P2 | 2.379725 |
| Fe1 | P3 | 2.367118 |
| P2 | C56 | 1.889961 |
| P2 | C46 | 1.879007 |
| P2 | C15 | 1.842117 |
| P3 | C76 | 1.889677 |
| P3 | C66 | 1.877217 |
| P3 | C28 | 1.808704 |
| P4 | C86 | 1.888802 |
| P4 | C41 | 1.847583 |
| P4 | C96 | 1.887833 |
| N6 | C20 | 1.427502 |
| N6 | C7 | 1.415595 |
| N6 | C33 | 1.421821 |
| C7 | C8 | 1.398042 |
| C7 | C15 | 1.409135 |
| C8 | H9 | 1.088916 |
| C8 | C10 | 1.399793 |
| C10 | C12 | 1.394008 |
| C10 | H11 | 1.091437 |
| C12 | C13 | 1.405991 |
| C12 | C16 | 1.503924 |
| C13 | H14 | 1.089832 |
| C13 | C15 | 1.400764 |
| C16 | H17 | 1.097937 |
| C16 | H19 | 1.101137 |
| C16 | H18 | 1.099597 |
| C20 | C21 | 1.384959 |
| C20 | C28 | 1.436461 |
| C21 | H22 | 1.091188 |
| C21 | C23 | 1.414991 |
| C23 | C25 | 1.424305 |
| C23 | H24 | 1.090920 |
| C25 | C29 | 1.504671 |
| C25 | C26 | 1.383927 |
| C26 | C28 | 1.439268 |
| C26 | H27 | 1.091915 |
| C29 | H31 | 1.098816 |
| C29 | H30 | 1.102547 |
| C29 | H32 | 1.102511 |
| C33 | C41 | 1.406552 |
| C33 | C34 | 1.400329 |
| C34 | H35 | 1.089312 |
| C34 | C36 | 1.391498 |
| C36 | C38 | 1.399335 |
| C36 | H37 | 1.091453 |
| C38 | C42 | 1.503850 |
| C38 | C39 | 1.399204 |
| C39 | C41 | 1.403773 |
| C39 | H40 | 1.086342 |
| C42 | H43 | 1.097902 |
| C42 | H45 | 1.101228 |
| C42 | H44 | 1.098798 |
| C46 | C52 | 1.531059 |
| C46 | H47 | 1.101035 |
| C46 | C48 | 1.525925 |
| C48 | H50 | 1.096560 |
| C48 | H51 | 1.101139 |
| C48 | H49 | 1.098604 |
| C52 | H53 | 1.101346 |
| C52 | H54 | 1.093434 |
| C52 | H55 | 1.099678 |
| C56 | C62 | 1.527868 |
| C56 | C58 | 1.523394 |
| C56 | H57 | 1.098483 |
| C58 | H60 | 1.096603 |
| C58 | H59 | 1.100927 |
| C58 | H61 | 1.102020 |
| C62 | H64 | 1.096205 |
| C62 | H65 | 1.098309 |
| C62 | H63 | 1.100668 |
| C66 | C72 | 1.527563 |
| C66 | H67 | 1.100518 |
| C66 | C68 | 1.523180 |
| C68 | H71 | 1.101999 |
| C68 | H69 | 1.098594 |
| C68 | H70 | 1.097610 |
| C72 | H74 | 1.095839 |
| C72 | H75 | 1.099680 |
| C72 | H73 | 1.101809 |
| C76 | C82 | 1.527384 |
| C76 | C78 | 1.522986 |
| C76 | H77 | 1.097632 |
| C78 | H81 | 1.102334 |
| C78 | H80 | 1.099421 |
| C78 | H79 | 1.100457 |
| C82 | H85 | 1.097760 |
| C82 | H84 | 1.099609 |
| C82 | H83 | 1.101190 |
| C86 | C92 | 1.529150 |
| C86 | H87 | 1.100760 |
| C86 | C88 | 1.530022 |
| C88 | H89 | 1.101356 |
| C88 | H91 | 1.096712 |
| C88 | H90 | 1.095286 |
| C92 | H93 | 1.099726 |
| C92 | H95 | 1.101461 |
| C92 | H94 | 1.097839 |
| C96 | H97 | 1.098772 |
| C96 | C102 | 1.527922 |
| C96 | C98 | 1.524158 |
| C98 | H101 | 1.101758 |
| C98 | H100 | 1.097403 |
| C98 | H99 | 1.097397 |
| C102 | H105 | 1.096969 |
| C102 | H104 | 1.096915 |
| C102 | H103 | 1.100668 |