/SCS-ADC2/optimizations/modified_SCS_parameters pentazine_optS0

Title:	/SCS-ADC2/optimizations/modified_SCS_parameters pentazine_optS0
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/127
Program:	Orca 4.2.1 - RELEASE
Author:	Pires-Valverde, Danillo
Formula:	C8H5N5
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

18
/SCS-ADC2/optimizations/modified_SCS_parameters pentazine_optS0
C	-0.385014	-1.215403	-0.000000
C	1.696501	-0.000022	-0.000000
C	1.612986	-2.263397	-0.000000
C	-0.384980	1.215414	-0.000000
H	2.171040	-3.192002	0.000000
C	1.613040	2.263358	0.000000
H	2.171102	3.191957	0.000000
N	0.306487	2.373667	-0.000000
N	2.348338	1.152511	0.000000
N	0.286252	-0.000001	-0.000000
N	0.306445	-2.373677	-0.000000
N	2.348315	-1.152551	0.000000
C	-1.774560	1.202576	-0.000000
C	-1.774580	-1.202542	0.000000
C	-2.456667	0.000029	0.000000
H	-2.273242	2.158167	-0.000000
H	-3.538177	0.000039	0.000000
H	-2.273285	-2.158123	0.000000

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C14	1.389626
C1	N10	1.388452
C1	N11	1.348968
C2	N10	1.410249
C2	N9	1.324094
C2	N12	1.324079
C3	N12	1.332174
C3	N11	1.311187
C3	H5	1.083389
C4	C13	1.389639
C4	N10	1.388447
C4	N8	1.348954
C6	N9	1.332158
C6	N8	1.311201
C6	H7	1.083388
C13	C15	1.382530
C13	H16	1.077886
C14	C15	1.382541
C14	H18	1.077888
C15	H17	1.081510

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