GENERAL INFO
| Title: | /SCS-ADC2/optimizations/default_parameters cyclazine_optS1T1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/146 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pires-Valverde, Danillo |
| Formula: | C12H9N |
| Calculation type: | Geometry optimization |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | |
| Charge |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.426460 |
| C1 | N10 | 1.418993 |
| C1 | C11 | 1.366257 |
| C2 | C12 | 1.425570 |
| C2 | N10 | 1.418689 |
| C2 | C9 | 1.366818 |
| C3 | C11 | 1.423609 |
| C3 | C12 | 1.370936 |
| C3 | H5 | 1.082064 |
| C4 | C8 | 1.426623 |
| C4 | N10 | 1.417916 |
| C4 | C13 | 1.365959 |
| C6 | C9 | 1.423319 |
| C6 | C8 | 1.370437 |
| C6 | H7 | 1.082122 |
| C8 | H19 | 1.084403 |
| C9 | H20 | 1.083512 |
| C11 | H22 | 1.083553 |
| C12 | H21 | 1.084461 |
| C13 | C15 | 1.424587 |
| C13 | H16 | 1.083480 |
| C14 | C15 | 1.369760 |
| C14 | H18 | 1.084465 |
| C15 | H17 | 1.082106 |
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