/CRN_T f458

Title:	/CRN_T f458
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335065
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 f458
O	-0.862226	-1.315371	-0.579280
O	0.238774	-0.925322	0.149438
C	-2.357999	0.695932	1.010708
C	-2.104354	-0.186726	2.129959
H	-1.087691	-0.596638	2.044868
H	-2.817266	-1.021349	2.125589
H	-2.202044	0.355989	3.079041
C	-2.549288	1.412345	0.063499
H	-1.425388	-0.519685	-0.571607
H	-0.449228	1.688952	0.356691
H	-2.737431	2.061802	-0.776433
O	0.466712	1.835849	0.058524
O	0.566407	0.999926	-1.032584
C	1.138258	-0.218733	-0.660240
C	1.407245	-0.923131	-1.957709
H	0.497094	-0.956345	-2.565149
H	1.732355	-1.950150	-1.752566
H	2.192958	-0.393067	-2.508627
C	2.361129	-0.046132	0.191731
H	2.092955	0.416709	1.146842
H	3.073130	0.607414	-0.326514
H	2.825899	-1.022267	0.373818

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	1.376724
O1	H9	0.974847
O2	C14	1.401399
C3	C4	1.447808
C3	C8	1.202930
C4	H7	1.097652
C4	H5	1.099487
C4	H6	1.097660
C8	H11	1.078276
H10	O12	0.974385
O12	O13	1.378123
O13	C14	1.396705
C14	C19	1.500353
C14	C15	1.500652
C15	H17	1.096608
C15	H18	1.096276
C15	H16	1.094743
C19	H20	1.094703
C19	H21	1.096652
C19	H22	1.096360

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406477.4729848648	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40647747298486E6	Eh
Nuclear Repulsion	NaN

Report data

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