/CRN_T c551

Title:	/CRN_T c551
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335064
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 c551
O	-1.822712	1.939190	-1.123922
O	-1.762927	0.699427	-1.795249
C	-1.643604	-0.015092	-0.584800
C	-2.715312	-1.039882	-0.410701
H	-2.596135	-1.818463	-1.174785
H	-3.694809	-0.564797	-0.536472
H	-2.651015	-1.502520	0.582192
C	-1.750507	1.310310	0.132747
H	-2.665654	1.444527	0.729263
H	0.923887	0.034746	1.411310
H	-0.859756	1.602550	0.705220
O	-0.452340	-0.694167	-0.486180
O	0.591540	0.201862	-0.597465
C	1.486513	-0.041168	0.461144
C	2.492468	1.069353	0.370148
H	2.005757	2.050485	0.446082
H	3.016047	1.020805	-0.594450
H	3.233746	0.980221	1.174672
C	2.099551	-1.409116	0.347170
H	2.677651	-1.484451	-0.584550
H	1.317747	-2.178418	0.333814
H	2.769863	-1.605400	1.194813

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	C8	1.407096
O1	O2	1.411123
O2	C3	1.410660
C3	C8	1.510958
C3	O12	1.374765
C3	C4	1.493005
C4	H7	1.097271
C4	H5	1.097368
C4	H6	1.095874
C8	H11	1.098439
C8	H9	1.100609
H10	C14	1.106854
O12	O13	1.380195
O13	C14	1.407370
C14	C19	1.503359
C14	C15	1.501160
C15	H16	1.097850
C15	H17	1.098608
C15	H18	1.097587
C19	H22	1.098338
C19	H20	1.099080
C19	H21	1.096915

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406543.3438960353	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40654334389604E6	Eh
Nuclear Repulsion	NaN

Report data

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