/SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optS1T1

Title:	/SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optS1T1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/120
Program:	Orca 4.2.1 - RELEASE
Author:	Pires-Valverde, Danillo
Formula:	C6H3N7
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

16
/SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optS1T1
C	0.405501	1.350231	0.000044
C	-1.319663	-0.312596	-0.000271
C	-1.811068	1.886827	-0.000443
C	0.990052	-0.998614	0.000169
H	-2.590908	2.638370	-0.000002
C	-0.705149	-2.531957	0.000007
H	-1.006972	-3.570710	-0.000004
N	0.581903	-2.287250	0.000225
N	-1.712293	-1.636960	-0.000307
N	-0.032256	0.005090	-0.000059
N	-0.597662	2.299625	-0.000093
N	-2.273485	0.590478	-0.000432
C	2.573310	0.639589	0.000309
H	3.612779	0.916342	0.000425
N	2.246425	-0.645617	0.000324
N	1.639489	1.657148	0.000211

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	N10	1.414580
C1	N11	1.381190
C1	N16	1.271583
C2	N9	1.381339
C2	N10	1.326025
C2	N12	1.313514
C3	N12	1.376354
C3	N11	1.281701
C3	H5	1.083036
C4	N10	1.432667
C4	N8	1.351728
C4	N15	1.305021
C6	N9	1.347353
C6	N8	1.310109
C6	H7	1.081714
C13	N16	1.381104
C13	N15	1.326125
C13	H14	1.075680

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