/CRN_T ts568

Title:	/CRN_T ts568
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335106
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 ts568
O	0.084185	1.693127	-0.583908
O	-1.008885	1.153842	0.042809
C	-0.738414	0.004187	0.534590
C	-1.508175	-1.330200	-1.232385
H	-1.438665	-1.726123	-2.259164
H	-2.377836	-0.663820	-1.206955
H	-1.647242	-2.191514	-0.568295
C	-1.741078	-0.535744	1.464157
H	-2.757429	-0.346939	1.102376
H	-1.605966	-0.013748	2.423887
H	-1.585337	-1.607187	1.621003
O	1.002910	-0.812261	-1.807527
O	1.717150	0.323666	-1.461378
C	1.261593	0.849252	-0.317126
C	2.307418	1.755703	0.251600
H	2.600833	2.477624	-0.520557
H	3.190412	1.167357	0.529516
H	1.924874	2.298191	1.124419
C	0.697942	-0.232625	0.578143
H	0.951466	-1.160270	0.012030
H	-0.382293	-0.871747	-1.344920
H	1.052538	-0.230769	1.617683

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	C14	1.472951
O1	O2	1.370549
O2	C3	1.279339
C3	C8	1.470019
C3	C19	1.456399
C4	H6	1.095910
C4	H7	1.096457
C4	H21	1.220842
C4	H5	1.102661
C8	H9	1.095218
C8	H10	1.100825
C8	H11	1.094004
O12	O13	1.385744
O13	C14	1.339062
C14	C15	1.496280
C14	C19	1.513165
C15	H17	1.096844
C15	H16	1.097036
C15	H18	1.096561
C19	H20	1.115922
C19	H22	1.098356

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406299.3258736352	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40629932587364E6	Eh
Nuclear Repulsion	NaN

Report data

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