GENERAL INFO
| Title: | 3-CO_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320189 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C31H48NO2P2Rh |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | |
| Charge |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Rh1 | P3 | 2.307524 |
| Rh1 | C71 | 2.003107 |
| Rh1 | C84 | 1.904928 |
| P2 | C17 | 1.920210 |
| P2 | C30 | 1.914111 |
| P2 | C6 | 1.871261 |
| P3 | C56 | 1.916964 |
| P3 | C43 | 1.909185 |
| P3 | C14 | 1.857854 |
| C4 | C11 | 1.391783 |
| C4 | C9 | 1.390627 |
| C4 | H69 | 1.092363 |
| N5 | C13 | 1.347495 |
| N5 | C8 | 1.346678 |
| C6 | C8 | 1.495355 |
| C6 | H70 | 1.105490 |
| C6 | H7 | 1.102128 |
| C8 | C9 | 1.397609 |
| C9 | H10 | 1.091934 |
| C11 | C13 | 1.396699 |
| C11 | H12 | 1.091897 |
| C13 | C14 | 1.497148 |
| C14 | H16 | 1.105436 |
| C14 | H15 | 1.102018 |
| C17 | C22 | 1.530339 |
| C17 | C18 | 1.529664 |
| C17 | C26 | 1.523561 |
| C18 | H20 | 1.102610 |
| C18 | H19 | 1.099820 |
| C18 | H21 | 1.097633 |
| C22 | H25 | 1.102472 |
| C22 | H24 | 1.102336 |
| C22 | H23 | 1.099463 |
| C26 | H28 | 1.103545 |
| C26 | H29 | 1.100606 |
| C26 | H27 | 1.098826 |
| C30 | C31 | 1.529925 |
| C30 | C35 | 1.527720 |
| C30 | C39 | 1.526853 |
| C31 | H33 | 1.102546 |
| C31 | H32 | 1.099862 |
| C31 | H34 | 1.099806 |
| C35 | H37 | 1.102827 |
| C35 | H36 | 1.099395 |
| C35 | H38 | 1.096945 |
| C39 | H41 | 1.102122 |
| C39 | H42 | 1.101042 |
| C39 | H40 | 1.099294 |
| C43 | C48 | 1.528314 |
| C43 | C44 | 1.527627 |
| C43 | C52 | 1.526994 |
| C44 | H46 | 1.102722 |
| C44 | H45 | 1.100006 |
| C44 | H47 | 1.095723 |
| C48 | H51 | 1.102636 |
| C48 | H50 | 1.102195 |
| C48 | H49 | 1.097562 |
| C52 | H54 | 1.102116 |
| C52 | H55 | 1.101092 |
| C52 | H53 | 1.099045 |
| C56 | C65 | 1.530895 |
| C56 | C61 | 1.526119 |
| C56 | C57 | 1.524428 |
| C57 | H59 | 1.102859 |
| C57 | H60 | 1.100911 |
| C57 | H58 | 1.098592 |
| C61 | H63 | 1.102267 |
| C61 | H64 | 1.098434 |
| C61 | H62 | 1.097552 |
| C65 | H67 | 1.101672 |
| C65 | H66 | 1.100655 |
| C65 | H68 | 1.100240 |
| C71 | C73 | 1.520061 |
| C71 | O72 | 1.220122 |
| C73 | C75 | 1.404136 |
| C73 | C74 | 1.399870 |
| C74 | C76 | 1.394188 |
| C74 | H79 | 1.092445 |
| C75 | C77 | 1.392148 |
| C75 | H80 | 1.092813 |
| C76 | C78 | 1.394965 |
| C76 | H81 | 1.093644 |
| C77 | C78 | 1.396485 |
| C77 | H82 | 1.093272 |
| C78 | H83 | 1.093049 |
| C84 | O85 | 1.165841 |
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