/CRN_T c271

Title:	/CRN_T c271
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334685
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 c271
C	-0.207710	-0.112872	-0.627476
C	0.217066	0.105400	0.600143
C	-0.698715	0.429423	-1.881963
H	0.007430	0.928772	-2.553306
C	-0.537570	-1.060596	-1.676959
H	0.274022	-1.563156	-2.212849
H	-1.716010	0.832249	-1.922576
H	-1.446565	-1.662500	-1.576967
C	0.603909	-1.012995	1.505321
H	0.517696	-1.984608	1.003610
H	-0.033848	-1.028667	2.402570
H	1.640354	-0.893881	1.856446
C	0.322608	1.484703	1.153532
H	0.042600	2.238154	0.407016
H	1.347950	1.696031	1.493800
H	-0.333217	1.604542	2.029659

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	1.452208
C1	C5	1.452034
C1	C2	1.317242
C2	C13	1.489918
C2	C9	1.489900
C3	H7	1.094901
C3	H4	1.094848
C3	C5	1.512663
C5	H8	1.094787
C5	H6	1.094727
C9	H12	1.100770
C9	H10	1.096896
C9	H11	1.100925
C13	H14	1.096986
C13	H15	1.100804
C13	H16	1.100939

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-614763.1568612918	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-614763.15686129	Eh
Nuclear Repulsion	NaN

Report data

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