/CRN_T ts73

Title:	/CRN_T ts73
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334649
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 ts73
O	-1.919333	-0.706386	0.932266
O	-1.677585	0.624704	0.608388
O	-2.094997	0.728814	-0.661133
C	0.664331	0.495568	0.231984
C	0.418549	-0.802202	-0.177810
C	0.695610	1.549235	-0.788541
H	-0.370748	1.583658	-1.126709
H	1.305617	1.276169	-1.658976
H	1.006786	2.524796	-0.397478
C	0.952868	0.912809	1.623717
H	0.259591	1.712837	1.917431
H	1.968554	1.335518	1.651059
H	0.898151	0.109052	2.364529
C	-0.198438	-1.605720	0.759840
H	-0.027659	-1.474868	1.827526
H	-0.580482	-2.591351	0.475657
H	-2.392946	-0.877798	0.069927
C	0.300506	-1.133487	-1.629717
H	1.213058	-0.876090	-2.185195
H	-0.544348	-0.577655	-2.063698
H	0.122913	-2.207602	-1.773063

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	1.391094
O1	H17	0.998659
O2	O3	1.340432
C4	C10	1.481305
C4	C5	1.382949
C4	C6	1.467197
C5	C18	1.493894
C5	C14	1.380399
C6	H9	1.096120
C6	H8	1.097420
C6	H7	1.119223
C10	H11	1.098610
C10	H12	1.100476
C10	H13	1.094450
C14	H16	1.094616
C14	H15	1.089147
C18	H19	1.098891
C18	H21	1.098094
C18	H20	1.100484

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209070.3033182542	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20907030331825E6	Eh
Nuclear Repulsion	NaN

Report data

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