/SCS-ADC2/optimizations/default_parameters pentazine_optS1S2

Title:	/SCS-ADC2/optimizations/default_parameters pentazine_optS1S2
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/141
Program:	Orca 5.0.4 - RELEASE
Author:	Pires-Valverde, Danillo
Formula:	C8H5N5
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

18
/SCS-ADC2/optimizations/default_parameters pentazine_optS1S2
C	-0.649203	-1.179801	0.000175
C	1.347282	-0.000019	0.001223
C	1.395629	-2.260332	-0.000464
C	-0.649176	1.179805	0.000240
H	1.885665	-3.235016	-0.001377
C	1.395666	2.260299	-0.000387
H	1.885725	3.234972	-0.001323
N	0.018664	2.359052	0.000883
N	2.162404	1.247340	-0.000369
N	0.061118	-0.000001	0.000414
N	0.018617	-2.359052	0.000724
N	2.162378	-1.247389	-0.000333
C	-2.091906	1.172049	0.000080
C	-2.091908	-1.172006	0.000051
C	-2.840767	0.000044	0.000169
H	-2.534186	2.160343	0.000073
H	-3.922154	0.000047	0.000248
H	-2.534217	-2.160287	0.000009

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C14	1.442726
C1	N10	1.377128
C1	N11	1.355218
C2	N9	1.490078
C2	N12	1.490073
C2	N10	1.286164
C3	N11	1.380547
C3	N12	1.270417
C3	H5	1.090937
C4	C13	1.442752
C4	N10	1.377120
C4	N8	1.355225
C6	N8	1.380540
C6	N9	1.270422
C6	H7	1.090938
C13	C15	1.390823
C13	H16	1.082745
C14	C15	1.390860
C14	H18	1.082745
C15	H17	1.081387

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