/SCS-ADC2/optimizations/default_parameters heptazine_optT1

Title:	/SCS-ADC2/optimizations/default_parameters heptazine_optT1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/137
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_optT1
C	0.381161	1.356955	0.000186
C	-1.365916	-0.348394	0.000031
C	-1.839066	1.883897	-0.000241
C	0.984546	-1.008666	0.000354
H	-2.595660	2.659125	-0.000427
C	-0.712101	-2.534609	-0.000081
H	-1.004984	-3.577500	-0.000216
N	0.611472	-2.282426	-0.000136
N	-1.710539	-1.630234	-0.000471
N	0.000077	0.000035	0.001404
N	-0.556396	2.296478	-0.000405
N	-2.282389	0.611846	-0.000531
C	2.550986	0.650641	0.000312
H	3.600636	0.918366	0.000379
N	2.267134	-0.666252	0.000074
N	1.671042	1.670740	-0.000126

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	N10	1.409418
C1	N16	1.327499
C1	N11	1.327297
C2	N10	1.409731
C2	N12	1.327397
C2	N9	1.327358
C3	N11	1.347392
C3	N12	1.347089
C3	H5	1.083242
C4	N10	1.409489
C4	N15	1.327509
C4	N8	1.327271
C6	N8	1.347383
C6	N9	1.347135
C6	H7	1.083237
C13	N16	1.347184
C13	N15	1.347137
C13	H14	1.083255

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