/CRN_T ts725

Title:	/CRN_T ts725
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334966
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 ts725
O	-3.623339	0.636609	0.988996
O	-2.540606	0.517872	0.253592
C	-1.756314	-0.418165	0.510073
C	-0.600051	-0.624800	-0.412132
H	-0.704782	1.077783	-0.652088
H	-0.940752	-1.187232	-1.297345
H	0.402416	0.100883	-0.889803
C	-2.077409	-1.285880	1.633732
H	-3.077774	-1.709599	1.446633
H	-2.240072	-0.636668	2.509440
H	-1.308960	-2.044191	1.801440
O	0.373861	-1.386352	0.260330
O	1.304127	-0.447873	0.732982
C	1.576811	0.366940	-0.360940
C	1.268695	1.711178	-0.151265
H	-0.112800	1.767244	-0.528195
H	1.726044	2.474237	-0.788803
H	1.023296	2.033022	0.864891
C	2.623436	-0.134785	-1.300560
H	2.662444	0.475958	-2.211879
H	2.406812	-1.173372	-1.582885
H	3.614916	-0.112810	-0.826215

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	1.314241
O2	C3	1.247823
C3	C4	1.493353
C3	C8	1.455555
C4	O12	1.407363
C4	H6	1.102728
C4	H7	1.326546
H7	C14	1.315175
C8	H11	1.092555
C8	H10	1.102179
C8	H9	1.102394
O12	O13	1.403403
O13	C14	1.391021
C14	C15	1.394947
C14	C19	1.493331
C15	H18	1.093790
C15	H17	1.094477
C15	H16	1.433090
C19	H21	1.097859
C19	H22	1.099327
C19	H20	1.097739

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405950.8192305306	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40595081923053E6	Eh
Nuclear Repulsion	NaN

Report data

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