/CRN_T ts379

Title:	/CRN_T ts379
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335091
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T ts379
O	-4.093063	1.565966	1.243196
O	-3.578606	0.939931	0.205106
C	-2.700771	0.076569	0.422693
C	-2.126466	-0.562247	-0.756023
H	-2.747611	-0.367477	-1.642946
H	-1.931375	-1.629371	-0.622398
H	-1.115559	0.004125	-1.124844
C	-2.318193	-0.181791	1.803777
H	-3.228217	-0.434768	2.369425
H	-1.992344	0.778972	2.230739
H	-1.531515	-0.937578	1.873339
O	-0.238991	0.098695	-0.279102
O	1.329907	0.659877	0.347383
C	2.288215	0.248420	-0.271781
C	3.650126	0.671513	0.140292
H	3.591655	1.409472	0.947610
H	4.189007	1.088409	-0.721975
H	4.213764	-0.209475	0.479450
C	2.135545	-0.656003	-1.435024
H	1.837119	-0.042524	-2.298083
H	1.301508	-1.337882	-1.234668
H	3.065863	-1.182831	-1.676165

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.316897
O2	C3	1.250333
C3	C8	1.456197
C3	C4	1.458521
C4	H6	1.093009
C4	H5	1.100177
C4	H7	1.216034
H7	O12	1.221717
C8	H10	1.100700
C8	H11	1.093122
C8	H9	1.100953
O13	C14	1.212854
C14	C15	1.484457
C14	C19	1.481359
C15	H17	1.098954
C15	H16	1.095338
C15	H18	1.099480
C19	H21	1.095773
C19	H22	1.095987
C19	H20	1.100130

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406260.3740166859	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40626037401669E6	Eh
Nuclear Repulsion	NaN

Report data

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