/CRN_T f487

Title:	/CRN_T f487
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334941
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 f487
O	-0.839486	2.352205	0.263301
O	-1.222968	1.409629	-0.663224
C	-1.811889	0.342898	-0.093587
C	-2.264052	-0.609271	-0.910631
H	-2.197916	-0.481457	-1.993232
H	-2.799722	-1.466782	-0.503186
H	-0.471082	-1.569799	-0.790340
C	-1.903189	0.314370	1.382541
H	-2.414756	-0.600181	1.700987
H	-2.451688	1.191390	1.748410
H	-0.899964	0.344757	1.827841
O	0.451711	-1.897173	-0.699703
O	0.975928	-0.796321	0.070993
C	2.214249	-0.750220	0.246480
C	0.533504	2.554176	0.114968
H	1.113026	1.646347	0.345477
H	0.770452	2.903852	-0.901597
H	0.780361	3.343198	0.835805
C	2.983728	-1.840128	-0.366778
H	2.787938	-1.844766	-1.450975
H	2.610177	-2.806832	0.005567
H	4.055637	-1.739892	-0.169119

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	1.376211
O1	C15	1.395671
O2	C3	1.345076
C3	C8	1.479224
C3	C4	1.333656
C4	H5	1.092124
C4	H6	1.090082
H7	O12	0.983328
C8	H11	1.098032
C8	H10	1.097212
C8	H9	1.095222
O12	O13	1.442447
O13	C14	1.251543
C14	C19	1.468360
C15	H16	1.101423
C15	H17	1.100828
C15	H18	1.096859
C19	H22	1.094580
C19	H20	1.101744
C19	H21	1.101226

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406306.8553982489	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40630685539825E6	Eh
Nuclear Repulsion	NaN

Report data

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