/SCS-ADC2/optimizations/default_parameters heptazine_optS2

Title:	/SCS-ADC2/optimizations/default_parameters heptazine_optS2
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/134
Program:	Orca 5.0.4 - RELEASE
Author:	Pires-Valverde, Danillo
Formula:	C6H3N7
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

16
/SCS-ADC2/optimizations/default_parameters heptazine_optS2
C	0.388753	1.383814	0.000032
C	-1.353534	-0.329335	-0.000171
C	-1.824870	1.873385	-0.000217
C	0.984057	-0.985995	0.000160
H	-2.588479	2.645676	-0.000370
C	-0.743735	-2.647513	-0.000037
H	-1.034679	-3.682777	-0.000117
N	0.546485	-2.222428	0.000130
N	-1.624009	-1.612734	-0.000190
N	0.014152	0.050267	-0.000007
N	-0.561172	2.318123	-0.000081
N	-2.289149	0.623175	-0.000296
C	2.533503	0.649007	0.000323
H	3.587567	0.910681	0.000427
N	2.278824	-0.660103	0.000328
N	1.686287	1.686756	0.000190

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	N10	1.385163
C1	N16	1.332429
C1	N11	1.332400
C2	N10	1.419388
C2	N12	1.335159
C2	N9	1.311591
C3	N11	1.339674
C3	N12	1.333634
C3	H5	1.086063
C4	N10	1.419350
C4	N15	1.335151
C4	N8	1.311577
C6	N9	1.358546
C6	N8	1.358443
C6	H7	1.075369
C13	N16	1.339664
C13	N15	1.333653
C13	H14	1.086059

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