/CRN_T ts723

Title:	/CRN_T ts723
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335232
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 ts723
O	-3.601312	0.439044	1.476892
O	-2.635554	0.857242	0.635441
C	-1.620478	0.112734	0.513323
C	-0.656667	0.557735	-0.417305
H	-0.950312	1.452301	-0.979060
H	-0.619193	-0.280538	-2.349393
H	0.688953	1.273681	0.005397
C	-1.652457	-1.119625	1.308845
H	-2.683032	-1.492386	1.185675
H	-1.624170	-0.856270	2.376295
H	-0.891533	-1.855056	1.044233
O	0.266781	-0.569912	-2.664621
O	1.101157	0.264530	-1.957789
C	0.736026	0.152263	-0.616234
C	1.957623	1.431362	-0.067880
H	1.715575	2.489367	-0.262867
H	2.692209	1.106007	-0.808474
H	2.275419	1.254002	0.964776
C	1.279507	-1.065623	0.049361
H	2.349407	-1.162473	-0.168689
H	0.760585	-1.922257	-0.399313
H	1.111468	-1.066128	1.131387

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	1.347449
O2	C3	1.264747
C3	C4	1.411746
C3	C8	1.467169
C4	H5	1.096377
C4	C14	1.464095
H6	O12	0.983899
H7	C15	1.280530
H7	C14	1.283051
C8	H9	1.102818
C8	H10	1.099821
C8	H11	1.090817
O12	O13	1.375533
O13	C14	1.394881
C14	C19	1.490515
C15	H18	1.094911
C15	H17	1.092681
C15	H16	1.102715
C19	H20	1.096180
C19	H22	1.094996
C19	H21	1.097456

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406089.560056045	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40608956005604E6	Eh
Nuclear Repulsion	NaN

Report data

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