/CRN_T c265

Title:	/CRN_T c265
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335234
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 c265
C	-0.439437	0.398099	0.638978
C	0.675599	-0.228544	-0.089076
C	-1.232144	1.382663	0.878299
H	-1.564894	2.399859	0.693633
C	-1.481001	0.146558	1.667953
H	1.415530	-0.529447	0.673318
H	-2.344547	-0.494145	1.428936
H	-1.198829	0.108043	2.731810
C	0.189049	-1.484462	-0.782430
H	-0.284876	-2.172929	-0.069352
H	1.021120	-2.012311	-1.269087
H	-0.553258	-1.235062	-1.555018
C	1.325413	0.741052	-1.047803
H	1.691541	1.634556	-0.523923
H	0.604543	1.070170	-1.810566
H	2.176190	0.275898	-1.565672

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	C5	1.485569
C1	C3	1.286477
C1	C2	1.471751
C2	C9	1.514860
C2	H6	1.104212
C2	C13	1.510474
C3	C5	1.487763
C3	H4	1.086053
C5	H7	1.101518
C5	H8	1.101315
C9	H11	1.099001
C9	H10	1.098668
C9	H12	1.100051
C13	H16	1.099263
C13	H14	1.098567
C13	H15	1.099900

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-614697.2977875383	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-614697.29778754	Eh
Nuclear Repulsion	NaN

Report data

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