/CRN_T ts425

Title:	/CRN_T ts425
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334924
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 ts425
O	-0.037856	0.676783	-1.879893
O	-1.181168	1.219343	-1.695555
C	-2.016492	0.468755	-0.994316
C	-2.712262	1.147007	-0.045875
H	-1.527540	1.101091	1.129629
H	-3.499193	0.651508	0.525493
H	-2.705566	2.239231	-0.079142
C	-1.888288	-0.993924	-1.104225
H	-1.032640	-1.337146	-0.506028
H	-1.691513	-1.280119	-2.145992
H	-2.799849	-1.484944	-0.744872
O	0.318366	0.882773	0.023023
O	1.564193	1.120024	0.394247
C	2.282932	-0.003047	0.694705
C	3.489676	0.187673	1.201083
H	3.854599	1.199995	1.381109
H	4.131676	-0.661276	1.431829
H	-0.637671	1.073766	1.080886
C	1.646937	-1.303568	0.391714
H	2.366104	-2.111855	0.561958
H	1.305518	-1.323959	-0.652277
H	0.770036	-1.468111	1.032500

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	1.278872
O2	C3	1.323966
C3	C8	1.472395
C3	C4	1.357814
C4	H6	1.091440
C4	H7	1.092752
C8	H10	1.098138
C8	H9	1.098987
C8	H11	1.095983
O12	O13	1.321431
O13	C14	1.366802
C14	C15	1.322507
C14	C19	1.479070
C15	H16	1.091042
C15	H17	1.089093
C19	H20	1.095223
C19	H21	1.098590
C19	H22	1.098470

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406010.506757318	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40601050675732E6	Eh
Nuclear Repulsion	NaN

Report data

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