/CRN_T ts180

Title:	/CRN_T ts180
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334934
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 ts180
O	-3.471618	0.838507	-2.844972
O	-4.235515	1.002788	-1.919837
O	-4.336375	0.118163	-1.098064
C	-0.154042	-0.382095	-1.400062
C	1.496714	0.084532	1.831950
C	-0.863457	0.761042	-0.845164
H	-0.277566	1.315532	-0.099823
H	-1.897995	0.585924	-0.490881
H	-0.907936	1.404798	-1.747408
C	-1.037211	-1.490377	-1.701331
H	-0.942775	-1.982100	-0.706592
H	-0.659022	-2.216606	-2.432942
H	-2.108940	-1.259261	-1.839777
C	2.418863	-0.349920	0.802784
H	2.000823	-0.318356	-0.218621
H	2.402074	-1.431993	1.061508
H	3.471579	-0.012522	0.869021
C	2.163130	0.642426	2.998439
H	2.109142	1.712027	2.703290
H	3.234391	0.403325	3.141971
H	1.595736	0.574168	3.936514

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	1.210951
O2	O3	1.211629
C4	C10	1.448806
C4	C6	1.455316
C5	C18	1.454666
C5	C14	1.448547
C6	H7	1.098299
C6	H8	1.107453
C6	H9	1.109253
C10	H11	1.113650
C10	H12	1.098038
C10	H13	1.105072
C14	H17	1.107445
C14	H16	1.112701
C14	H15	1.104093
C18	H20	1.106965
C18	H19	1.110889
C18	H21	1.098444

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208462.983858302	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2084629838583E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License