GENERAL INFO
| Title: | /SCS-ADC2/optimizations/modified_SCS_parameters cyclazine_optT1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/130 |
| 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 | 1.412783 |
| C1 | C11 | 1.395076 |
| C1 | C14 | 1.395015 |
| C2 | N10 | 1.412664 |
| C2 | C12 | 1.395032 |
| C2 | C9 | 1.394992 |
| C3 | C12 | 1.390204 |
| C3 | C11 | 1.390034 |
| C3 | H5 | 1.080222 |
| C4 | N10 | 1.412747 |
| C4 | C8 | 1.395140 |
| C4 | C13 | 1.394983 |
| C6 | C9 | 1.390258 |
| C6 | C8 | 1.389965 |
| C6 | H7 | 1.080223 |
| C8 | H19 | 1.080524 |
| C9 | H20 | 1.080522 |
| C11 | H22 | 1.080517 |
| C12 | H21 | 1.080480 |
| C13 | C15 | 1.390204 |
| C13 | H16 | 1.080541 |
| C14 | C15 | 1.390166 |
| C14 | H18 | 1.080543 |
| C15 | H17 | 1.080203 |
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