/CRN_T ts524

Title:	/CRN_T ts524
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335162
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 ts524
O	-1.262293	1.055669	-1.842169
O	-1.932250	1.217651	-0.644532
C	-1.765137	0.179256	0.138656
C	-2.421635	0.331602	1.460606
H	-1.805154	1.005711	2.071461
H	-2.518649	-0.627664	1.982045
H	-3.410000	0.788010	1.332730
C	-0.727758	-0.743043	-0.091161
H	-0.665208	-1.619821	0.553968
H	-0.327002	-0.714196	-1.107331
H	-2.136611	-0.874565	-0.448545
O	0.822990	1.916589	-1.016163
O	1.640547	0.849816	-1.306370
C	1.807860	0.034531	-0.299082
C	2.731708	-1.067003	-0.653952
H	3.716956	-0.648524	-0.900105
H	2.369794	-1.588442	-1.551370
H	2.839340	-1.779259	0.170798
C	1.146096	0.144581	0.875167
H	-0.138729	1.590448	-1.495738
H	0.633469	1.083784	1.082365
H	1.401668	-0.535132	1.688719

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	H20	1.291665
O1	O2	1.381817
O2	C3	1.311325
C3	C4	1.483830
C3	C8	1.406985
C3	H11	1.262274
C4	H7	1.096141
C4	H5	1.098916
C4	H6	1.096130
C8	H9	1.090341
C8	H10	1.092721
O12	H20	1.123059
O12	O13	1.374999
O13	C14	1.306641
C14	C19	1.352370
C14	C15	1.480812
C15	H18	1.095037
C15	H16	1.098376
C15	H17	1.099199
C19	H21	1.089872
C19	H22	1.090501

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406267.8616872593	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40626786168726E6	Eh
Nuclear Repulsion	NaN

Report data

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