Title: | /SCS-ADC2/optimizations/default_parameters pentazine_optS1T1 |
Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/142 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pires-Valverde, Danillo |
Formula: | C8H5N5 |
Calculation type: | Geometry optimization |
Method: |
Multiplicity | |
Charge |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | N10 | 1.446255 |
C1 | C14 | 1.431803 |
C1 | N11 | 1.316901 |
C2 | N10 | 1.416243 |
C2 | N9 | 1.387342 |
C2 | N12 | 1.278847 |
C3 | N12 | 1.392832 |
C3 | N11 | 1.327815 |
C3 | H5 | 1.081119 |
C4 | C13 | 1.433182 |
C4 | N10 | 1.361770 |
C4 | N8 | 1.313963 |
C6 | N8 | 1.382861 |
C6 | N9 | 1.289162 |
C6 | H7 | 1.086619 |
C13 | C15 | 1.417570 |
C13 | H16 | 1.081647 |
C14 | C15 | 1.368271 |
C14 | H18 | 1.083686 |
C15 | H17 | 1.082812 |