/SCS-ADC2/optimizations/default_parameters heptazine_optS0

Title:	/SCS-ADC2/optimizations/default_parameters heptazine_optS0
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/138
Program:	Orca 4.2.1 - RELEASE
Author:	Pires-Valverde, Danillo
Formula:	C6H3N7
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

16
/SCS-ADC2/optimizations/default_parameters heptazine_optS0
C	0.378438	1.347130	-0.000019
C	-1.355886	-0.345835	-0.000173
C	-1.822012	1.866522	-0.000581
C	0.977443	-1.001310	0.000119
H	-2.580574	2.643628	0.000112
C	-0.705449	-2.511169	-0.000134
H	-0.999155	-3.556660	0.000060
N	0.605226	-2.281508	0.000111
N	-1.704799	-1.632555	-0.000186
N	0.000000	0.000001	-0.000083
N	-0.561433	2.292671	-0.000190
N	-2.278455	0.616611	-0.000332
C	2.527461	0.644656	0.000251
H	3.579738	0.913033	0.000652
N	2.266230	-0.660117	0.000369
N	1.673230	1.664900	0.000130

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	N10	1.399275
C1	N16	1.333216
C1	N11	1.333194
C2	N10	1.399296
C2	N12	1.333205
C2	N9	1.333187
C3	N11	1.330662
C3	N12	1.330646
C3	H5	1.085961
C4	N10	1.399292
C4	N8	1.333211
C4	N15	1.333186
C6	N9	1.330663
C6	N8	1.330644
C6	H7	1.085963
C13	N15	1.330667
C13	N16	1.330642
C13	H14	1.085962

Report data

Creative Commons License

This HTML file

Creative Commons License