/SCS-ADC2/optimizations/default_parameters heptazine_optS1

Title:	/SCS-ADC2/optimizations/default_parameters heptazine_optS1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/139
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_optS1
C	0.381805	1.359145	0.000257
C	-1.368004	-0.348921	0.000113
C	-1.840131	1.885071	-0.000286
C	0.986143	-1.010261	0.000439
H	-2.596865	2.660350	-0.000540
C	-0.712482	-2.536134	-0.000132
H	-1.005450	-3.579144	-0.000342
N	0.613170	-2.285874	-0.000137
N	-1.713833	-1.632176	-0.000477
N	0.000013	0.000005	0.001685
N	-0.556559	2.300313	-0.000418
N	-2.286202	0.611946	-0.000526
C	2.552569	0.651054	0.000267
H	3.602342	0.918801	0.000264
N	2.270428	-0.668136	0.000079
N	1.673056	1.673960	-0.000141

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	N10	1.411747
C1	N16	1.329074
C1	N11	1.329031
C2	N10	1.411815
C2	N12	1.329042
C2	N9	1.329038
C3	N11	1.349067
C3	N12	1.349010
C3	H5	1.083376
C4	N10	1.411769
C4	N15	1.329074
C4	N8	1.329021
C6	N8	1.349068
C6	N9	1.349016
C6	H7	1.083374
C13	N16	1.349029
C13	N15	1.349024
C13	H14	1.083380

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