/CRN_T c706

Title:	/CRN_T c706
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334666
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 c706
O	0.259006	0.097651	-1.427458
O	-0.552158	1.118637	-0.977689
C	-1.662008	0.506006	-0.357773
C	-2.272479	1.558404	0.516106
H	-2.476110	2.464236	-0.069321
H	-1.586550	1.815548	1.334686
H	-3.219037	1.201252	0.942072
C	-1.158168	-0.705821	0.406872
H	-1.176914	-1.639937	-0.172188
H	-2.377246	0.172479	-1.130071
H	-1.670877	-0.858526	1.362138
O	0.664432	-1.262360	1.766752
O	0.174855	-0.415632	0.767845
C	1.084775	-0.287137	-0.382032
C	2.072996	0.740607	0.055185
H	1.568524	1.706880	0.171443
H	2.884374	0.828241	-0.676730
H	2.466206	0.412106	1.025458
C	1.646961	-1.621231	-0.734374
H	0.884225	-2.239413	-1.223843
H	1.943930	-2.087844	0.213363
H	2.501264	-1.504143	-1.410443

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	1.386677
O1	O2	1.379381
O2	C3	1.411163
C3	C4	1.497959
C3	C8	1.518901
C3	H10	1.104196
C4	H6	1.098497
C4	H7	1.097714
C4	H5	1.097598
C8	O13	1.411191
C8	H11	1.094862
C8	H9	1.099197
O12	O13	1.398017
O13	C14	1.471965
C14	C15	1.491306
C14	C19	1.489969
C15	H16	1.096217
C15	H17	1.096227
C15	H18	1.097250
C19	H21	1.097326
C19	H22	1.095724
C19	H20	1.097039

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406444.2781250766	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40644427812508E6	Eh
Nuclear Repulsion	NaN

Report data

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