/CRN_T ts578

Title:	/CRN_T ts578
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334923
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 ts578
O	-0.977850	1.366467	-1.258964
O	-1.116013	0.095691	-1.260668
C	-1.133924	-0.555964	-0.101288
C	-1.747776	-1.903361	-0.288476
H	-1.410920	-2.337431	-1.238682
H	-2.846233	-1.834135	-0.314954
H	-1.464835	-2.578966	0.529052
C	-1.506477	0.281538	1.069007
H	-2.376872	0.899789	0.793865
H	-0.705698	0.977535	1.345857
H	-1.749261	-0.351483	1.931293
O	1.029011	1.676138	-2.020874
O	1.422627	0.512850	-1.637302
C	1.719508	0.422760	-0.378966
C	1.521232	-0.846809	0.148251
H	1.601256	-1.681078	-0.556741
H	0.167482	-0.816970	0.163376
H	1.852915	-1.045373	1.170370
C	1.901722	1.677831	0.360251
H	0.964756	2.252581	0.315409
H	2.644419	2.296847	-0.164496
H	2.210933	1.491544	1.394680

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	1.278267
O2	C3	1.330089
C3	H17	1.353450
C3	C4	1.492425
C3	C8	1.486538
C4	H7	1.097656
C4	H5	1.097625
C4	H6	1.100954
C8	H11	1.096904
C8	H9	1.102508
C8	H10	1.096497
O12	O13	1.286584
O13	C14	1.296019
C14	C15	1.388912
C14	C19	1.467939
C15	H17	1.354164
C15	H18	1.092780
C15	H16	1.095181
C19	H22	1.095608
C19	H20	1.100115
C19	H21	1.100063

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406165.7036536797	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40616570365368E6	Eh
Nuclear Repulsion	NaN

Report data

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