/SCS-ADC2/optimizations/default_parameters pentazine_optS0

Title:	/SCS-ADC2/optimizations/default_parameters pentazine_optS0
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/145
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_optS0
C	-0.663016	-1.219482	0.000021
C	1.426642	-0.000021	-0.000155
C	1.341535	-2.272689	-0.000417
C	-0.662980	1.219500	0.000061
H	1.901105	-3.204058	-0.000125
C	1.341591	2.272653	-0.000329
H	1.901167	3.204019	-0.000050
N	0.028749	2.385256	-0.000017
N	2.082537	1.157141	-0.000302
N	0.010291	0.000002	-0.000051
N	0.028708	-2.385261	-0.000099
N	2.082514	-1.157175	-0.000339
C	-2.057218	1.204929	0.000248
C	-2.057237	-1.204891	0.000208
C	-2.743798	0.000032	0.000313
H	-2.556241	2.164430	0.000340
H	-3.828437	0.000043	0.000461
H	-2.556282	-2.164380	0.000268

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C14	1.394297
C1	N10	1.393012
C1	N11	1.355553
C2	N10	1.416351
C2	N9	1.330121
C2	N12	1.330103
C3	N12	1.339187
C3	N11	1.317645
C3	H5	1.086539
C4	C13	1.394314
C4	N10	1.393007
C4	N8	1.355535
C6	N9	1.339167
C6	N8	1.317662
C6	H7	1.086539
C13	C15	1.386784
C13	H16	1.081511
C14	C15	1.386797
C14	H18	1.081511
C15	H17	1.084639

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