/SCS-ADC2/optimizations/default_parameters pentazine_optT1

Title:	/SCS-ADC2/optimizations/default_parameters pentazine_optT1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/144
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_optT1
C	-0.656183	-1.230266	0.000052
C	1.451219	-0.000016	-0.000222
C	1.370074	-2.278222	-0.000236
C	-0.656157	1.230279	0.000095
H	1.907149	-3.219389	-0.000314
C	1.370120	2.278194	-0.000168
H	1.907216	3.219348	-0.000223
N	0.007107	2.366617	0.000015
N	2.094759	1.161844	-0.000311
N	0.019313	-0.000000	0.000027
N	0.007058	-2.366616	-0.000061
N	2.094735	-1.161887	-0.000344
C	-2.069550	1.203132	0.000248
C	-2.069574	-1.203090	0.000206
C	-2.771361	0.000028	0.000311
H	-2.565760	2.165518	0.000306
H	-3.854735	0.000040	0.000422
H	-2.565803	-2.165466	0.000232

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C14	1.413652
C1	N10	1.403513
C1	N11	1.315743
C2	N10	1.431906
C2	N9	1.328180
C2	N12	1.328178
C3	N11	1.365879
C3	N12	1.330916
C3	H5	1.083626
C4	C13	1.413654
C4	N10	1.403512
C4	N8	1.315744
C6	N8	1.365878
C6	N9	1.330917
C6	H7	1.083625
C13	C15	1.392838
C13	H16	1.082779
C14	C15	1.392838
C14	H18	1.082779
C15	H17	1.083374

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