/SCS-ADC2/optimizations/default_parameters pentazine_optS1

Title:	/SCS-ADC2/optimizations/default_parameters pentazine_optS1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/143
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/default_parameters pentazine_optS1
C	-0.660991	-1.235516	0.000059
C	1.442779	-0.000015	-0.000219
C	1.368561	-2.282314	-0.000235
C	-0.660965	1.235528	0.000101
H	1.913012	-3.219170	-0.000320
C	1.368608	2.282286	-0.000168
H	1.913080	3.219130	-0.000228
N	0.012879	2.371661	0.000015
N	2.096631	1.157962	-0.000317
N	0.018265	-0.000001	0.000049
N	0.012830	-2.371662	-0.000062
N	2.096607	-1.158006	-0.000350
C	-2.069106	1.207767	0.000249
C	-2.069130	-1.207725	0.000206
C	-2.768861	0.000028	0.000311
H	-2.571055	2.167120	0.000301
H	-3.852416	0.000040	0.000416
H	-2.571099	-2.167067	0.000227

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	N10	1.409924
C1	C14	1.408413
C1	N11	1.320932
C2	N10	1.424514
C2	N12	1.329825
C2	N9	1.329824
C3	N11	1.358672
C3	N12	1.339447
C3	H5	1.083571
C4	N10	1.409924
C4	C13	1.408415
C4	N8	1.320933
C6	N8	1.358672
C6	N9	1.339448
C6	H7	1.083571
C13	C15	1.395812
C13	H16	1.082733
C14	C15	1.395812
C14	H18	1.082733
C15	H17	1.083555

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