/CRN_T c316

Title:	/CRN_T c316
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335240
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 c316
C	0.016562	0.322585	0.464414
C	-0.405924	-0.781862	-0.232659
C	0.947940	1.295860	-0.154773
H	1.965868	0.873592	-0.131932
H	0.968030	2.251855	0.382435
H	0.709099	1.473533	-1.211485
C	-0.408559	0.618628	1.845864
H	-0.987018	-0.220818	2.248951
H	-1.032270	1.525970	1.848617
H	0.476734	0.846522	2.458530
C	-1.390497	-1.564629	0.403950
H	-1.787471	-2.286510	-0.343640
C	0.128048	-1.034003	-1.614713
H	-0.221164	-0.280019	-2.338393
H	-0.207351	-2.013466	-1.978037
H	1.227974	-1.027239	-1.647130

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C3	1.482606
C1	C7	1.475389
C1	C2	1.372665
C2	C11	1.409744
C2	C13	1.502922
C3	H4	1.102274
C3	H5	1.096778
C3	H6	1.097840
C7	H9	1.101041
C7	H8	1.096250
C7	H10	1.100473
C11	H12	1.112471
C13	H16	1.100425
C13	H14	1.101886
C13	H15	1.097199

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-614564.7881017405	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-614564.78810174	Eh
Nuclear Repulsion	NaN

Report data

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