/CRN_T c260

Title:	/CRN_T c260
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335108
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

18
/CRN_T c260
C	-0.735260	0.176151	-0.716124
C	0.259414	-0.431756	0.217483
C	-1.073908	1.632739	-0.722854
H	-0.190780	2.257969	-0.537824
H	-1.823152	1.876933	0.044229
H	-1.484746	1.932206	-1.697801
C	0.572439	-0.314423	-1.234774
H	0.596254	-1.223134	-1.842096
H	1.305117	0.442044	-1.531693
H	-1.591335	-0.472506	-0.933799
C	-0.054999	-1.798688	0.748650
H	-0.625415	-2.388115	0.017143
H	-0.654476	-1.735160	1.669456
H	0.865574	-2.354122	0.984216
C	1.007052	0.433556	1.187621
H	1.274760	1.406682	0.757105
H	1.942033	-0.057519	1.496112
H	0.411428	0.617143	2.094948

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	1.493502
C1	C3	1.495452
C1	H10	1.095902
C1	C7	1.489878
C2	C15	1.499631
C2	C7	1.490235
C2	C11	1.499832
C3	H4	1.097753
C3	H6	1.099540
C3	H5	1.099734
C7	H8	1.093236
C7	H9	1.094175
C11	H13	1.100587
C11	H12	1.099046
C11	H14	1.100660
C15	H16	1.097263
C15	H18	1.100779
C15	H17	1.100233

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-618029.910271182	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-618029.91027118	Eh
Nuclear Repulsion	NaN

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