/CRN_T c17

Title:	/CRN_T c17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335241
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 c17
C	-0.162253	-0.700728	0.294192
C	-0.142375	0.761975	0.066288
C	-1.181585	-1.282180	0.913062
H	-2.046264	-0.701517	1.243317
H	-1.190457	-2.359489	1.098943
C	1.003450	-1.477356	-0.220288
H	1.949979	-1.057196	0.151145
H	1.046551	-1.447915	-1.319198
H	0.945665	-2.528879	0.087142
C	0.278442	1.222535	-1.288738
H	-0.325457	0.740427	-2.072044
H	1.329171	0.964071	-1.486902
H	0.173821	2.309938	-1.387987
C	-0.470458	1.610879	1.031768
H	-0.473545	2.690492	0.858792
H	-0.734685	1.254944	2.030510

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	1.480485
C1	C3	1.326698
C1	C6	1.492214
C2	C10	1.491743
C2	C14	1.326812
C3	H5	1.093263
C3	H4	1.092660
C6	H7	1.100188
C6	H9	1.097065
C6	H8	1.100150
C10	H13	1.096923
C10	H12	1.100048
C10	H11	1.100313
C14	H16	1.092699
C14	H15	1.093387

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-614835.5022218382	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-614835.50222184	Eh
Nuclear Repulsion	NaN

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