/CRN_T ts189

Title:	/CRN_T ts189
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334983
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts189
O	-1.598449	0.683865	-0.856147
O	-2.908140	1.058520	-0.906575
O	-3.620257	0.147764	-0.179111
C	0.309736	0.555287	0.489906
C	0.574336	-0.783533	0.214657
C	2.271743	1.186271	-0.227161
H	3.322132	0.875261	-0.178039
H	2.165168	2.077870	0.400464
H	2.016826	1.441195	-1.262379
C	-1.043927	1.145164	0.347596
H	-3.744687	-0.585013	-0.803413
H	-1.001413	2.247523	0.347994
H	-1.694909	0.826984	1.183483
C	-0.394411	-1.899819	0.386346
H	-1.207066	-1.656462	1.084106
H	0.135178	-2.789400	0.758172
H	-0.848754	-2.177943	-0.575909
C	1.871778	-0.935311	-0.253606
H	0.875236	0.970913	1.316655
H	2.074746	-0.534366	-1.243006
H	2.445133	-1.854770	-0.044032

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	C10	1.403314
O1	O2	1.363158
O2	O3	1.365939
O3	H11	0.970669
C4	C5	1.392197
C4	H19	1.084459
C4	C10	1.483445
C5	C18	1.387683
C5	C14	1.487966
C6	H7	1.096566
C6	H8	1.095546
C6	H9	1.096196
C10	H12	1.103178
C10	H13	1.106220
C14	H16	1.100033
C14	H15	1.098408
C14	H17	1.099871
C18	H21	1.103659
C18	H20	1.086677

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208880.1045627107	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20888010456271E6	Eh
Nuclear Repulsion	NaN

Report data

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