GENERAL INFO
| Title: | /SCS-ADC2/optimizations/modified_SCS_parameters cyclazine_optS0 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/132 |
| 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 | 1.405951 |
| C1 | C11 | 1.403292 |
| C1 | N10 | 1.402364 |
| C2 | C12 | 1.405841 |
| C2 | C9 | 1.403286 |
| C2 | N10 | 1.402453 |
| C3 | C11 | 1.378920 |
| C3 | C12 | 1.376575 |
| C3 | H5 | 1.082103 |
| C4 | C8 | 1.405907 |
| C4 | C13 | 1.403353 |
| C4 | N10 | 1.402330 |
| C6 | C9 | 1.378977 |
| C6 | C8 | 1.376510 |
| C6 | H7 | 1.082105 |
| C8 | H19 | 1.078765 |
| C9 | H20 | 1.078732 |
| C11 | H22 | 1.078704 |
| C12 | H21 | 1.078684 |
| C13 | C15 | 1.378957 |
| C13 | H16 | 1.078729 |
| C14 | C15 | 1.376538 |
| C14 | H18 | 1.078782 |
| C15 | H17 | 1.082107 |
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