GENERAL INFO
| Title: | /SCS-ADC2/optimizations/default_parameters heptazine_optS0S1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/136 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pires-Valverde, Danillo |
| Formula: | C6H3N7 |
| Calculation type: | Geometry optimization |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | |
| Charge |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N10 | 1.513452 |
| C1 | N16 | 1.329686 |
| C1 | N11 | 1.329593 |
| C2 | N10 | 1.436580 |
| C2 | N9 | 1.413658 |
| C2 | N12 | 1.267117 |
| C3 | N12 | 1.411530 |
| C3 | N11 | 1.309313 |
| C3 | H5 | 1.081435 |
| C4 | N10 | 1.436188 |
| C4 | N8 | 1.413900 |
| C4 | N15 | 1.267117 |
| C6 | N8 | 1.338293 |
| C6 | N9 | 1.337842 |
| C6 | H7 | 1.083714 |
| C13 | N15 | 1.411899 |
| C13 | N16 | 1.309177 |
| C13 | H14 | 1.081429 |
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