| Title: | /L=Cl/2e- 1-Cl+NCMe |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478810 |
| Program: | Orca 5.0 - STABLE |
| Author: | Bandeira, Nuno |
| Formula: | C41H63ClFeN2P3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
| Multiplicity | 3 |
| Charge | -1 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | Cl5 | 2.410845 |
| Fe1 | P2 | 2.373623 |
| Fe1 | P3 | 2.335151 |
| P2 | C56 | 1.894531 |
| P2 | C15 | 1.845332 |
| P2 | C46 | 1.880147 |
| P3 | C76 | 1.876554 |
| P3 | C66 | 1.872723 |
| P3 | C28 | 1.843785 |
| P4 | C86 | 1.892831 |
| P4 | C41 | 1.807492 |
| P4 | C96 | 1.894604 |
| N6 | C20 | 1.418177 |
| N6 | C33 | 1.425397 |
| N6 | C7 | 1.420804 |
| C7 | C15 | 1.406234 |
| C7 | C8 | 1.399718 |
| C8 | C10 | 1.391970 |
| C8 | H9 | 1.089211 |
| C10 | H11 | 1.091565 |
| C10 | C12 | 1.401261 |
| C12 | C13 | 1.397764 |
| C12 | C16 | 1.503958 |
| C13 | C15 | 1.403857 |
| C13 | H14 | 1.089969 |
| C16 | H19 | 1.101143 |
| C16 | H17 | 1.099181 |
| C16 | H18 | 1.097893 |
| C20 | C28 | 1.411446 |
| C20 | C21 | 1.398175 |
| C21 | H22 | 1.089008 |
| C21 | C23 | 1.400187 |
| C23 | H24 | 1.091467 |
| C23 | C25 | 1.393061 |
| C25 | C26 | 1.408392 |
| C25 | C29 | 1.503625 |
| C26 | C28 | 1.399205 |
| C26 | H27 | 1.089871 |
| C29 | H31 | 1.100657 |
| C29 | H30 | 1.100347 |
| C29 | H32 | 1.097749 |
| C33 | C41 | 1.430530 |
| C33 | C34 | 1.386248 |
| C34 | C36 | 1.416025 |
| C34 | H35 | 1.090467 |
| C36 | C38 | 1.420748 |
| C36 | H37 | 1.090674 |
| C38 | C39 | 1.384526 |
| C38 | C42 | 1.505120 |
| C39 | H40 | 1.087870 |
| C39 | C41 | 1.442002 |
| C42 | H44 | 1.102048 |
| C42 | H45 | 1.102426 |
| C42 | H43 | 1.098659 |
| C46 | C48 | 1.526634 |
| C46 | C52 | 1.531219 |
| C46 | H47 | 1.101132 |
| C48 | H50 | 1.096374 |
| C48 | H49 | 1.097706 |
| C48 | H51 | 1.101003 |
| C52 | H53 | 1.101337 |
| C52 | H54 | 1.093059 |
| C52 | H55 | 1.099338 |
| C56 | C58 | 1.524390 |
| C56 | H57 | 1.097815 |
| C56 | C62 | 1.527756 |
| C58 | H61 | 1.101765 |
| C58 | H59 | 1.100697 |
| C58 | H60 | 1.096710 |
| C62 | H63 | 1.100800 |
| C62 | H64 | 1.095496 |
| C62 | H65 | 1.098397 |
| C66 | H67 | 1.100153 |
| C66 | C68 | 1.524187 |
| C66 | C72 | 1.528818 |
| C68 | H71 | 1.101417 |
| C68 | H69 | 1.098389 |
| C68 | H70 | 1.097081 |
| C72 | H74 | 1.095892 |
| C72 | H75 | 1.099499 |
| C72 | H73 | 1.101040 |
| C76 | C82 | 1.527404 |
| C76 | H77 | 1.098182 |
| C76 | C78 | 1.523102 |
| C78 | H81 | 1.101738 |
| C78 | H80 | 1.099043 |
| C78 | H79 | 1.100281 |
| C82 | H85 | 1.097444 |
| C82 | H84 | 1.098400 |
| C82 | H83 | 1.100885 |
| C86 | C88 | 1.529881 |
| C86 | H87 | 1.101053 |
| C86 | C92 | 1.527474 |
| C88 | H90 | 1.095229 |
| C88 | H91 | 1.097208 |
| C88 | H89 | 1.101994 |
| C92 | H94 | 1.096952 |
| C92 | H93 | 1.099860 |
| C92 | H95 | 1.102286 |
| C96 | C102 | 1.526127 |
| C96 | H97 | 1.099999 |
| C96 | C98 | 1.522868 |
| C98 | H101 | 1.102323 |
| C98 | H99 | 1.097632 |
| C98 | H100 | 1.098475 |
| C102 | H105 | 1.097867 |
| C102 | H103 | 1.101151 |
| C102 | H104 | 1.098248 |
| C106 | N107 | 1.158860 |
| C106 | C108 | 1.449981 |
| C108 | H110 | 1.097587 |
| C108 | H109 | 1.101585 |
| C108 | H111 | 1.097683 |