/CRN_T ts187

Title:	/CRN_T ts187
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335290
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts187
O	-1.848715	-0.680777	-0.877975
O	-1.620842	0.906585	-1.742546
O	-0.452995	1.080972	-2.063855
C	-0.261173	0.125194	0.562825
C	-0.763589	-0.875766	-0.272540
C	-1.148348	1.264244	0.929710
H	-0.914266	2.179364	0.368293
H	-1.042033	1.490961	2.000089
H	-2.190970	1.013944	0.696658
C	0.856430	-0.165155	1.497362
H	1.523039	-0.963048	1.147366
H	0.434387	-0.489413	2.461713
H	1.459652	0.733736	1.694601
C	-0.013429	-2.138892	-0.540945
H	0.033916	-2.770680	0.357266
H	1.019496	-1.946521	-0.869298
H	-0.538482	-2.687004	-1.331006
C	1.118933	0.920450	-1.007456
H	1.182888	1.810817	-0.376523
H	1.478476	1.119940	-2.019836
H	1.687625	0.071050	-0.613904

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	C5	1.257805
O2	O3	1.223731
C4	C5	1.397203
C4	C6	1.489671
C4	C10	1.485496
C5	C14	1.493409
C6	H9	1.097281
C6	H8	1.099280
C6	H7	1.098830
C10	H11	1.097041
C10	H12	1.101469
C10	H13	1.100357
C14	H16	1.100798
C14	H15	1.099172
C14	H17	1.095584
C18	H21	1.095341
C18	H19	1.093124
C18	H20	1.092695

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209031.4564631586	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20903145646316E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License