GENERAL INFO
| Title: | /SCS-ADC2/optimizations/default_parameters cyclazine_optS2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/148 |
| 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 | C11 | 1.440134 |
| C1 | C14 | 1.429678 |
| C1 | N10 | 1.380989 |
| C2 | N10 | 1.404298 |
| C2 | C12 | 1.402115 |
| C2 | C9 | 1.401827 |
| C3 | C12 | 1.419650 |
| C3 | C11 | 1.359282 |
| C3 | H5 | 1.083124 |
| C4 | C8 | 1.442066 |
| C4 | C13 | 1.432108 |
| C4 | N10 | 1.379683 |
| C6 | C9 | 1.420750 |
| C6 | C8 | 1.357772 |
| C6 | H7 | 1.083266 |
| C8 | H19 | 1.082501 |
| C9 | H20 | 1.082890 |
| C11 | H22 | 1.082601 |
| C12 | H21 | 1.082935 |
| C13 | C15 | 1.383451 |
| C13 | H16 | 1.081973 |
| C14 | C15 | 1.386460 |
| C14 | H18 | 1.082018 |
| C15 | H17 | 1.084903 |
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