/CRN_T ts249

Title:	/CRN_T ts249
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335110
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 ts249
O	-2.483453	1.177378	-0.969621
O	-1.997938	1.052701	0.190476
O	-1.736804	-0.133763	0.516207
C	0.564234	0.670520	0.300104
C	0.066184	-0.557691	-0.308643
C	0.131996	1.893088	-0.169320
H	-0.352370	2.016546	-1.134933
H	1.296776	0.000967	-0.484012
H	0.424436	2.796186	0.370131
C	1.108349	0.594017	1.693100
H	0.280078	0.355907	2.375568
H	1.534442	1.560564	1.985873
H	1.885762	-0.170619	1.812348
C	0.237645	-1.879092	0.362255
H	1.003887	-2.500736	-0.123746
H	-0.722214	-2.403669	0.260140
H	0.455303	-1.798838	1.431721
C	-0.335774	-0.647158	-1.752075
H	-0.156875	0.284298	-2.301804
H	-1.412361	-0.843592	-1.809308
H	0.208697	-1.467014	-2.244462

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	1.263762
O2	O3	1.257771
C4	C10	1.497449
C4	H8	1.264815
C4	C6	1.379080
C4	C5	1.458468
C5	C18	1.501023
C5	C14	1.491846
C5	H8	1.362795
C6	H7	1.087318
C6	H9	1.091840
C10	H11	1.099314
C10	H12	1.096122
C10	H13	1.096931
C14	H17	1.094337
C14	H15	1.099893
C14	H16	1.098607
C18	H21	1.100481
C18	H19	1.096273
C18	H20	1.095856

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208867.9220658473	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20886792206585E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License