/CRN_T ts639

Title:	/CRN_T ts639
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334790
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 ts639
O	-0.291180	2.104507	-0.563697
O	-1.106182	1.082306	-0.863428
C	-1.412940	0.410321	0.177062
C	-1.994425	-0.911284	-0.115091
H	-1.811063	-1.192816	-1.158043
H	-3.076678	-0.891774	0.080064
H	-1.556501	-1.662850	0.555665
C	-1.674996	1.058360	1.477929
H	-2.760807	1.242454	1.532671
H	-1.142516	2.008465	1.564057
H	-1.406762	0.390363	2.304234
O	3.707803	0.093292	-1.530173
O	2.926287	0.460467	-0.518496
C	1.864526	-0.183558	-0.354281
C	0.961546	0.246746	0.692064
H	0.410581	1.384673	0.072474
H	1.492794	0.829892	1.458055
H	0.480204	-0.617115	1.164494
C	1.605748	-1.271488	-1.295342
H	2.494781	-1.921423	-1.298492
H	1.606890	-0.842766	-2.309950
H	0.682888	-1.816773	-1.071776

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	H16	1.189682
O1	O2	1.341253
O2	C3	1.276042
C3	C8	1.476781
C3	C4	1.473131
C4	H6	1.099881
C4	H5	1.095733
C4	H7	1.098427
C8	H10	1.092544
C8	H9	1.102666
C8	H11	1.095879
O12	O13	1.330066
O13	C14	1.252626
C14	C15	1.447540
C14	C19	1.461559
C15	H16	1.407953
C15	H17	1.099557
C15	H18	1.095964
C19	H22	1.094983
C19	H20	1.101274
C19	H21	1.101468

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406249.1822502364	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40624918225024E6	Eh
Nuclear Repulsion	NaN

Report data

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