/CRN_T ts745

Title:	/CRN_T ts745
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334768
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 ts745
O	-2.009875	-1.742917	-2.263365
O	-1.670859	-0.525623	-1.927670
C	-1.653672	-0.249474	-0.704348
C	-1.201185	1.076002	-0.341375
H	-1.425014	1.836168	-1.090388
H	0.048358	0.829005	0.341865
H	-1.570650	1.378060	0.648512
C	-2.030814	-1.312015	0.225099
H	-1.405593	-2.192779	0.009703
H	-3.045512	-1.649345	-0.040150
H	-1.966693	-0.997714	1.272335
O	0.501211	1.229981	-1.626639
O	1.406827	1.498373	-0.748917
C	1.326659	0.627513	0.256340
C	2.121188	1.068652	1.436452
H	2.064949	2.157656	1.554213
H	3.176055	0.778173	1.325182
H	1.739235	0.590815	2.347668
C	1.377478	-0.824425	-0.101840
H	2.422891	-1.111364	-0.291973
H	0.791153	-1.024123	-1.006504
H	1.003865	-1.440617	0.725798

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	1.307452
O2	C3	1.254221
C3	C4	1.446853
C3	C8	1.461198
C4	H6	1.445400
C4	H7	1.098917
C4	H5	1.090400
H6	C14	1.296907
C8	H9	1.101382
C8	H11	1.095263
C8	H10	1.101707
O12	O13	1.289407
O13	C14	1.332428
C14	C15	1.489478
C14	C19	1.496329
C15	H16	1.096796
C15	H17	1.099774
C15	H18	1.097511
C19	H22	1.097389
C19	H20	1.100624
C19	H21	1.096391

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406142.3713319595	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40614237133196E6	Eh
Nuclear Repulsion	NaN

Report data

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