/CRN_T ts788

Title:	/CRN_T ts788
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334677
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 ts788
O	-0.004074	3.029551	0.072723
O	-2.050750	0.970182	-1.058039
C	-1.480439	0.211892	-0.350122
C	-1.568988	-1.272845	-0.342120
H	-1.392367	-1.610686	-1.370168
H	-2.586586	-1.561363	-0.045782
H	-0.834476	-1.735559	0.324760
C	-1.541702	0.757138	1.339501
H	-2.566644	0.374852	1.329400
H	-1.690900	1.839200	1.510405
H	-1.008742	0.260339	2.161257
O	0.483810	1.983314	0.369207
O	0.289432	0.372837	-0.806239
C	1.358496	-0.301790	-0.426366
C	2.377987	-0.424874	-1.504817
H	2.684398	0.579746	-1.827869
H	1.933570	-0.922685	-2.377410
H	3.261388	-0.984919	-1.176678
C	1.547654	-0.776188	0.811655
H	-0.480957	1.176634	0.702064
H	0.799383	-0.667698	1.597184
H	2.470506	-1.297080	1.067455

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	O12	1.191867
O2	C3	1.183810
C3	C4	1.487397
C3	C8	1.776478
C4	H7	1.094687
C4	H6	1.098437
C4	H5	1.096455
C8	H11	1.098243
C8	H9	1.093960
C8	H10	1.105589
C8	H20	1.306708
O12	H20	1.300885
O13	C14	1.319971
C14	C15	1.489150
C14	C19	1.339228
C15	H16	1.098869
C15	H18	1.096231
C15	H17	1.098518
C19	H22	1.090146
C19	H21	1.090292

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406201.4685236178	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40620146852362E6	Eh
Nuclear Repulsion	NaN

Report data

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