GENERAL INFO
| Title: | /SCS-ADC2/optimizations/modified_SCS_parameters cyclazine_optS2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/129 |
| 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 | 1.431576 |
| C1 | C14 | 1.429178 |
| C1 | N10 | 1.377950 |
| C2 | N10 | 1.400616 |
| C2 | C12 | 1.400031 |
| C2 | C9 | 1.399999 |
| C3 | C12 | 1.412596 |
| C3 | C11 | 1.360202 |
| C3 | H5 | 1.080366 |
| C4 | C8 | 1.434360 |
| C4 | C13 | 1.432276 |
| C4 | N10 | 1.376100 |
| C6 | C9 | 1.414307 |
| C6 | C8 | 1.357961 |
| C6 | H7 | 1.080564 |
| C8 | H19 | 1.079648 |
| C9 | H20 | 1.079982 |
| C11 | H22 | 1.079756 |
| C12 | H21 | 1.080044 |
| C13 | C15 | 1.379551 |
| C13 | H16 | 1.078993 |
| C14 | C15 | 1.383853 |
| C14 | H18 | 1.079033 |
| C15 | H17 | 1.082291 |
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