/CRN_T f466

Title:	/CRN_T f466
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334642
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 f466
O	0.890386	0.638702	0.514787
O	0.186014	-0.489686	0.813024
C	-1.118331	-0.395085	0.454324
C	-1.789223	-1.661872	0.815070
H	-1.584025	-1.909354	1.864568
H	-1.390349	-2.457971	0.170786
H	-2.870329	-1.581076	0.661632
C	-1.655599	0.651085	-0.156807
H	-0.873269	-0.988200	-1.812748
H	-1.074159	1.536164	-0.411461
H	-2.719454	0.635221	-0.391131
O	-0.439112	-1.815798	-2.054098
O	0.499837	1.227739	2.638697
C	1.014602	1.451705	1.598564
C	1.870843	2.606647	1.227046
H	1.952526	3.277037	2.087528
H	1.434249	3.139784	0.372963
H	2.864683	2.251505	0.926837
C	0.907430	-1.566442	-2.278467
H	1.083137	-0.936485	-3.169276
H	1.409660	-2.527139	-2.455945
H	1.400485	-1.086480	-1.415895

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	1.360506
O1	O2	1.363212
O2	C3	1.356072
C3	C8	1.325371
C3	C4	1.478169
C4	H7	1.094925
C4	H5	1.097633
C4	H6	1.099080
C8	H10	1.089167
C8	H11	1.089471
H9	O12	0.965226
O12	C19	1.387694
O13	C14	1.181956
C14	C15	1.484947
C15	H16	1.093858
C15	H18	1.097255
C15	H17	1.097409
C19	H22	1.103402
C19	H21	1.098486
C19	H20	1.105107

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406814.2805106605	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40681428051066E6	Eh
Nuclear Repulsion	NaN

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