/CRN_T f546

Title:	/CRN_T f546
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335024
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 f546
O	-0.422013	1.966493	0.427580
O	-1.235106	1.317316	-0.410011
C	-0.885541	0.194514	-0.788820
C	-1.722003	-0.686296	-1.591047
H	-1.097084	-1.172238	-2.350469
H	-2.548810	-0.109378	-2.018679
H	-2.103798	-1.490220	-0.946624
C	-1.455455	-0.840676	2.097109
H	-2.538104	-0.981085	1.984713
H	-1.173668	-1.087133	3.128013
H	-0.907482	-1.503451	1.411294
O	0.522970	-1.631122	-0.541252
O	0.302154	-0.251312	-0.379835
C	1.497002	0.544933	-0.438052
C	1.799790	1.046311	-1.611176
H	-1.191830	0.208542	1.898560
H	1.153900	0.910058	-2.479958
H	2.717897	1.621695	-1.726763
C	2.198033	0.500538	0.845985
H	2.313202	-0.553088	1.134118
H	1.593165	1.024429	1.597322
H	3.182780	0.971168	0.757992

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	1.335706
O2	C3	1.235466
C3	C4	1.455700
C3	O13	1.332910
C4	H6	1.095131
C4	H5	1.096989
C4	H7	1.098792
C8	H16	1.099900
C8	H11	1.099949
C8	H10	1.096772
C8	H9	1.097486
O12	O13	1.406660
O13	C14	1.437030
C14	C19	1.463614
C14	C15	1.311214
C15	H17	1.091110
C15	H18	1.089655
C19	H20	1.098367
C19	H22	1.094971
C19	H21	1.097650

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406173.4630255508	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40617346302555E6	Eh
Nuclear Repulsion	NaN

Report data

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