/CRN_T c423

Title:	/CRN_T c423
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334631
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

20
/CRN_T c423
O	-0.062047	-0.190831	-0.725645
O	-0.781447	0.947849	-0.915495
C	-2.132288	0.722737	-0.806934
C	-2.874818	1.776278	-0.522789
H	-3.961378	1.699113	-0.511779
H	-2.403362	2.738083	-0.315299
C	-2.606320	-0.652652	-1.082362
H	-2.263816	-1.350713	-0.306980
H	-2.223352	-1.011181	-2.047632
H	-3.701337	-0.662455	-1.102165
O	-0.006335	-0.447037	0.608760
O	0.922666	0.375287	1.166616
C	2.202755	-0.065000	0.932216
C	3.155916	0.843569	1.023565
H	2.900529	1.889654	1.199706
H	4.203229	0.554138	0.944023
C	2.374412	-1.511680	0.667809
H	3.442474	-1.751635	0.634941
H	1.922210	-1.792329	-0.292655
H	1.892309	-2.111195	1.452098

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	O11	1.359920
O1	O2	1.360210
O2	C3	1.373766
C3	C4	1.319862
C3	C7	1.480629
C4	H5	1.089353
C4	H6	1.091051
C7	H8	1.098096
C7	H9	1.098615
C7	H10	1.095240
O11	O12	1.360317
O12	C13	1.373835
C13	C14	1.319985
C13	C17	1.480628
C14	H16	1.089478
C14	H15	1.091120
C17	H20	1.098613
C17	H18	1.095179
C17	H19	1.098062

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1403109.2808277344	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40310928082773E6	Eh
Nuclear Repulsion	NaN

Report data

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