/CRN_T c252

Title:	/CRN_T c252
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334660
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 c252
C	0.140783	-0.438025	-0.068675
C	-0.526026	0.390426	-1.056458
C	-0.139900	-0.169308	1.380142
H	-0.198075	-1.031821	2.049347
C	0.364490	-1.864410	-0.482314
H	0.977979	-1.914888	-1.392736
H	-0.591389	-2.365920	-0.688260
H	0.881484	-2.424014	0.309548
C	1.178186	0.198958	0.808491
H	2.050229	-0.404636	1.073390
H	-0.834543	0.637185	1.628079
H	1.396526	1.259413	0.659845
C	-1.061837	1.746130	-1.050804
H	-1.912590	1.858372	-0.354103
H	-1.425925	2.028117	-2.049502
H	-0.299393	2.494421	-0.765988

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C3	1.500021
C1	C9	1.500457
C1	C5	1.501904
C1	C2	1.451441
C2	C13	1.457758
C3	C9	1.483157
C3	H11	1.092901
C3	H4	1.093229
C5	H8	1.098856
C5	H6	1.098993
C5	H7	1.098923
C9	H10	1.093141
C9	H12	1.092855
C13	H16	1.105613
C13	H15	1.099760
C13	H14	1.105338

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-614504.8284410123	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-614504.82844101	Eh
Nuclear Repulsion	NaN

Report data

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