/CRN_T ts525

Title:	/CRN_T ts525
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334921
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 ts525
O	0.211901	1.327349	0.743381
O	-1.439502	1.007476	-0.442895
C	-1.691498	-0.202824	-0.512098
C	-2.140199	-0.742207	-1.835237
H	-1.903209	-1.810179	-1.920428
H	-1.647573	-0.181364	-2.637103
H	-3.228338	-0.608556	-1.922288
C	-2.055693	-0.953241	0.725884
H	-3.131274	-0.824615	0.915772
H	-1.497825	-0.519494	1.564483
H	-1.843682	-2.025400	0.632653
O	0.118263	-0.870238	-0.711016
O	0.906891	0.078942	-0.847562
C	1.349031	0.761714	0.445552
C	2.409816	1.694167	-0.052738
H	1.967713	2.364006	-0.799862
H	3.249147	1.139766	-0.493906
H	2.779623	2.296718	0.786598
C	1.813977	-0.292701	1.402716
H	2.746750	-0.761831	1.062768
H	1.036751	-1.057036	1.517329
H	1.988929	0.179547	2.377997

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	1.304496
O2	C3	1.238191
C3	C4	1.497653
C3	C8	1.492770
C4	H6	1.095543
C4	H7	1.099766
C4	H5	1.097262
C8	H11	1.096889
C8	H9	1.099762
C8	H10	1.096632
O12	O13	1.241581
O13	C14	1.527682
C14	C15	1.497673
C14	C19	1.498042
C15	H18	1.097411
C15	H17	1.098392
C15	H16	1.096509
C19	H22	1.097634
C19	H21	1.096095
C19	H20	1.098049

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406413.0145029335	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40641301450293E6	Eh
Nuclear Repulsion	NaN

Report data

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