GENERAL INFO
| Title: | 3_SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320191 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C30H48NOP2Rh |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | |
| Charge |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Rh1 | P3 | 2.315180 |
| Rh1 | P2 | 2.314422 |
| Rh1 | N5 | 2.208975 |
| Rh1 | C71 | 1.989616 |
| P2 | C17 | 1.904221 |
| P2 | C30 | 1.899838 |
| P2 | C6 | 1.859993 |
| P3 | C56 | 1.906484 |
| P3 | C43 | 1.902437 |
| P3 | C14 | 1.859773 |
| C4 | C9 | 1.392305 |
| C4 | C11 | 1.391453 |
| C4 | H69 | 1.092091 |
| N5 | C8 | 1.354723 |
| N5 | C13 | 1.353590 |
| C6 | C8 | 1.495578 |
| C6 | H70 | 1.104558 |
| C6 | H7 | 1.101931 |
| C8 | C9 | 1.394791 |
| C9 | H10 | 1.092157 |
| C11 | C13 | 1.395823 |
| C11 | H12 | 1.092123 |
| C13 | C14 | 1.497734 |
| C14 | H16 | 1.103957 |
| C14 | H15 | 1.103463 |
| C17 | C22 | 1.530970 |
| C17 | C18 | 1.525748 |
| C17 | C26 | 1.523738 |
| C18 | H20 | 1.102309 |
| C18 | H21 | 1.098212 |
| C18 | H19 | 1.097262 |
| C22 | H25 | 1.103143 |
| C22 | H24 | 1.101900 |
| C22 | H23 | 1.100633 |
| C26 | H28 | 1.102895 |
| C26 | H29 | 1.100794 |
| C26 | H27 | 1.099188 |
| C30 | C31 | 1.531579 |
| C30 | C35 | 1.527294 |
| C30 | C39 | 1.526419 |
| C31 | H33 | 1.102697 |
| C31 | H34 | 1.101838 |
| C31 | H32 | 1.099790 |
| C35 | H37 | 1.102606 |
| C35 | H36 | 1.099974 |
| C35 | H38 | 1.096828 |
| C39 | H41 | 1.101931 |
| C39 | H42 | 1.100611 |
| C39 | H40 | 1.099769 |
| C43 | C48 | 1.528160 |
| C43 | C44 | 1.527756 |
| C43 | C52 | 1.526540 |
| C44 | H46 | 1.102591 |
| C44 | H45 | 1.099819 |
| C44 | H47 | 1.096442 |
| C48 | H50 | 1.102089 |
| C48 | H51 | 1.101573 |
| C48 | H49 | 1.096859 |
| C52 | H54 | 1.101967 |
| C52 | H55 | 1.101134 |
| C52 | H53 | 1.099073 |
| C56 | C65 | 1.529991 |
| C56 | C61 | 1.528729 |
| C56 | C57 | 1.523455 |
| C57 | H59 | 1.102810 |
| C57 | H60 | 1.101098 |
| C57 | H58 | 1.098770 |
| C61 | H63 | 1.102517 |
| C61 | H62 | 1.100605 |
| C61 | H64 | 1.098135 |
| C65 | H67 | 1.102057 |
| C65 | H68 | 1.101316 |
| C65 | H66 | 1.101197 |
| C71 | C73 | 1.520724 |
| C71 | O72 | 1.234215 |
| C73 | C75 | 1.401642 |
| C73 | C74 | 1.400359 |
| C74 | C76 | 1.393284 |
| C74 | H79 | 1.098610 |
| C75 | C77 | 1.392817 |
| C75 | H80 | 1.093828 |
| C76 | C78 | 1.396307 |
| C76 | H81 | 1.093628 |
| C77 | C78 | 1.396634 |
| C77 | H82 | 1.093731 |
| C78 | H83 | 1.093397 |
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