/CRN_T c32

Title:	/CRN_T c32
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334638
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 c32
C	-0.405423	0.305376	-0.900788
C	0.067349	0.216155	0.508722
C	-0.628274	1.344034	-0.170708
H	-1.029542	2.348547	-0.059498
C	-0.493114	-0.422630	-2.169122
H	0.507858	-0.720502	-2.512606
H	-0.967950	0.182634	-2.951772
H	-1.074942	-1.346605	-2.038993
C	-0.679639	-0.644126	1.496098
H	-1.747952	-0.699987	1.245497
H	-0.591579	-0.241864	2.517516
H	-0.278378	-1.669592	1.515052
C	1.539797	0.317661	0.815535
H	2.056681	0.947061	0.078515
H	2.018624	-0.673862	0.815537
H	1.706484	0.757700	1.811014

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	C2	1.489359
C1	C3	1.288988
C1	C5	1.465044
C2	C13	1.507495
C2	C3	1.489170
C2	C9	1.507642
C3	H4	1.087396
C5	H8	1.099630
C5	H7	1.097431
C5	H6	1.099388
C9	H11	1.101302
C9	H10	1.098732
C9	H12	1.101341
C13	H16	1.101090
C13	H14	1.098413
C13	H15	1.101087

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-614708.346118516	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-614708.34611852	Eh
Nuclear Repulsion	NaN

Report data

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