/CRN_T ts719

Title:	/CRN_T ts719
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334839
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 ts719
O	-0.726694	3.310481	-1.073496
O	-0.364502	2.247882	-0.378409
C	-1.254062	1.458203	0.003939
C	-0.809459	0.280470	0.750038
H	0.301933	0.265067	0.845062
H	-1.070487	-0.661506	0.220852
H	-1.257141	0.255520	1.753865
C	-2.631448	1.777733	-0.344017
H	-2.673971	1.886128	-1.439940
H	-2.841361	2.796184	0.019856
H	-3.344689	1.036200	0.028639
O	-0.579931	-2.343343	-0.686290
O	0.430319	-1.772614	-1.334957
C	1.559012	-1.880556	-0.830390
C	1.986688	0.843590	0.425982
H	1.910090	1.599455	-0.383755
H	2.349940	-1.393455	-1.407154
H	2.006161	1.468850	1.346916
C	1.752702	-2.645596	0.389220
H	1.325788	-3.648208	0.226677
H	1.127312	-2.202070	1.177248
H	2.803800	-2.678414	0.690112

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	1.320396
O2	C3	1.249440
C3	C8	1.456147
C3	C4	1.463349
C4	H5	1.115554
C4	H6	1.111527
C4	H7	1.099413
C8	H10	1.101684
C8	H9	1.102090
C8	H11	1.094284
O12	O13	1.329326
O13	C14	1.241042
C14	C19	1.452670
C14	H17	1.093386
C15	H18	1.113305
C15	H16	1.110349
C19	H22	1.093811
C19	H21	1.099461
C19	H20	1.101774

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405880.3493149218	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40588034931492E6	Eh
Nuclear Repulsion	NaN

Report data

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