GENERAL INFO
| Title: | /SCS-ADC2/optimizations/default_parameters cyclazine_optT1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/149 |
| 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 | N10 | 1.415634 |
| C1 | C11 | 1.398182 |
| C1 | C14 | 1.397935 |
| C2 | N10 | 1.415486 |
| C2 | C12 | 1.397978 |
| C2 | C9 | 1.397973 |
| C3 | C12 | 1.393088 |
| C3 | C11 | 1.392671 |
| C3 | H5 | 1.082946 |
| C4 | N10 | 1.415619 |
| C4 | C8 | 1.398178 |
| C4 | C13 | 1.397955 |
| C6 | C9 | 1.393119 |
| C6 | C8 | 1.392629 |
| C6 | H7 | 1.082943 |
| C8 | H19 | 1.083399 |
| C9 | H20 | 1.083418 |
| C11 | H22 | 1.083375 |
| C12 | H21 | 1.083240 |
| C13 | C15 | 1.393012 |
| C13 | H16 | 1.083437 |
| C14 | C15 | 1.393038 |
| C14 | H18 | 1.083436 |
| C15 | H17 | 1.082931 |
Report data
This HTML file
