/CRN_T c256

Title:	/CRN_T c256
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334703
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

16
/CRN_T c256
C	-0.153712	-0.859679	0.224146
C	-0.268740	0.500115	-0.051688
C	-1.187339	-1.586099	0.746923
H	-1.329986	-2.626719	1.039498
C	1.141418	-1.574101	-0.042175
H	1.397971	-1.544803	-1.110926
H	1.084039	-2.627834	0.257542
H	1.970418	-1.111171	0.512033
C	0.871357	1.288638	-0.588072
H	0.514276	2.156334	-1.160366
H	1.526555	0.699259	-1.242811
H	1.500840	1.684862	0.227660
C	-1.519670	1.242521	0.240669
H	-2.294679	0.587714	0.658730
H	-1.919810	1.714280	-0.670855
H	-1.332938	2.056684	0.959690

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

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C3	1.367248
C1	C2	1.392248
C1	C5	1.502893
C2	C13	1.483733
C2	C9	1.486371
C3	H4	1.090339
C5	H8	1.099404
C5	H7	1.097031
C5	H6	1.099503
C9	H10	1.099055
C9	H12	1.103930
C9	H11	1.097878
C13	H14	1.097355
C13	H16	1.102144
C13	H15	1.101610

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-614570.5636477756	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-614570.56364778	Eh
Nuclear Repulsion	NaN

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