/CRN_T ts522

Title:	/CRN_T ts522
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335286
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 ts522
O	-2.073416	1.558002	0.262460
O	-0.777650	1.548488	0.013953
C	-0.403501	0.342749	-0.306149
C	-1.403234	-0.585956	-0.368005
H	0.070462	-0.875237	-2.730079
H	-2.363516	-0.291776	-0.795734
H	-1.128613	-1.641110	-0.427098
C	-2.315335	0.035934	1.357596
H	-3.325768	0.445060	1.471657
H	-1.631455	0.430487	2.116686
H	-2.368844	-1.056464	1.472000
O	0.854388	-1.199829	-2.262225
O	1.420601	-0.045487	-1.773624
C	1.079968	0.128960	-0.410551
C	1.842440	1.366921	-0.020518
H	1.527885	2.224924	-0.626194
H	2.911548	1.187084	-0.187809
H	1.675829	1.608410	1.035938
C	1.512492	-1.069895	0.396236
H	2.600805	-1.186685	0.308045
H	1.042019	-1.984734	0.018248
H	1.252895	-0.939847	1.455167

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	1.319415
O2	C3	1.302406
C3	C4	1.365937
C3	C14	1.502427
C4	H7	1.091905
C4	H6	1.091621
H5	O12	0.968911
C8	H10	1.095254
C8	H9	1.096069
C8	H11	1.099674
O12	O13	1.375439
O13	C14	1.415779
C14	C15	1.505336
C14	C19	1.508389
C15	H18	1.096438
C15	H17	1.096960
C15	H16	1.096338
C19	H20	1.098109
C19	H22	1.098015
C19	H21	1.095970

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406247.8549157877	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40624785491579E6	Eh
Nuclear Repulsion	NaN

Report data

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