/CRN_T f544

Title:	/CRN_T f544
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334944
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 f544
O	-0.975486	-1.682864	-0.797718
O	-0.979976	-0.981070	0.429006
C	-1.594477	0.251414	0.419696
C	-1.444864	1.028492	1.485893
H	-0.904012	0.681905	2.369451
H	-1.956730	1.990559	1.528370
H	0.338684	1.817347	0.710035
C	-2.365844	0.517026	-0.803072
H	-2.901680	1.468010	-0.712438
H	-3.060996	-0.313472	-0.976372
H	-1.689731	0.523517	-1.666581
O	1.301433	1.872736	0.528899
O	1.449968	1.042775	-0.549896
C	1.725857	-0.218960	-0.217419
C	1.707785	-0.673296	1.045835
H	1.639313	0.022954	1.881878
H	1.994938	-1.709210	1.229196
H	0.011777	-0.915333	0.723507
C	1.909898	-1.029205	-1.437238
H	2.439186	-0.445444	-2.199760
H	0.896878	-1.298461	-1.780148
H	2.458080	-1.949420	-1.211124

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	1.413290
O2	C3	1.377212
O2	H18	1.036642
C3	C8	1.469938
C3	C4	1.327784
C4	H5	1.092391
C4	H6	1.090589
H7	O12	0.981205
C8	H11	1.096731
C8	H9	1.095310
C8	H10	1.096812
O12	O13	1.369196
O13	C14	1.333653
C14	C15	1.342595
C14	C19	1.475915
C15	H17	1.090502
C15	H16	1.090147
C19	H20	1.096523
C19	H22	1.094727
C19	H21	1.102858

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406317.8333727622	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40631783337276E6	Eh
Nuclear Repulsion	NaN

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