GENERAL INFO
| Title: | /Acid_base_properties Re(L1)(CO)3(OCH2CH2NR2) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328071 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | C17H20BrN4O6Re |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | C17 | 1.915136 |
| Re1 | C14 | 1.892880 |
| Re1 | O47 | 2.069896 |
| Re1 | C6 | 1.912251 |
| Re1 | N13 | 2.257692 |
| Re1 | N7 | 2.140876 |
| Br2 | C15 | 1.871174 |
| O3 | C6 | 1.159315 |
| O4 | C17 | 1.162042 |
| O5 | C14 | 1.160582 |
| N7 | N8 | 1.342843 |
| N7 | C12 | 1.324647 |
| N8 | C10 | 1.360543 |
| N8 | C16 | 1.398076 |
| C9 | H20 | 1.087317 |
| C9 | C12 | 1.408791 |
| C9 | C10 | 1.376726 |
| C10 | H21 | 1.087321 |
| C11 | C16 | 1.390370 |
| C11 | H22 | 1.089500 |
| C11 | C19 | 1.387758 |
| C12 | H23 | 1.088998 |
| N13 | C16 | 1.345962 |
| N13 | C15 | 1.337126 |
| C15 | C18 | 1.389613 |
| C18 | C19 | 1.390829 |
| C18 | H24 | 1.090053 |
| C19 | H25 | 1.092322 |
| N26 | C33 | 1.449460 |
| N26 | C27 | 1.451424 |
| N26 | C39 | 1.450646 |
| C27 | C30 | 1.527448 |
| C27 | H29 | 1.111178 |
| C27 | H28 | 1.102040 |
| C30 | H32 | 1.113021 |
| C30 | O47 | 1.383516 |
| C30 | H31 | 1.110705 |
| C33 | H34 | 1.101320 |
| C33 | C36 | 1.522148 |
| C33 | H35 | 1.114819 |
| C36 | H37 | 1.102033 |
| C36 | O45 | 1.406441 |
| C36 | H38 | 1.107727 |
| C39 | H40 | 1.100329 |
| C39 | H41 | 1.113943 |
| C39 | C42 | 1.521974 |
| C42 | H44 | 1.102155 |
| C42 | H43 | 1.108072 |
| C42 | O48 | 1.406253 |
| O45 | H46 | 0.965540 |
| O48 | H49 | 0.965380 |
Solvation input
Parameters: |
|
| Epsilon | 38.3000 |
| Refrac | 1.4300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Re | 2.4000 |
| Br | 2.2200 |
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Report data
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