/CRN_T c536

Title:	/CRN_T c536
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335204
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 c536
O	-1.357828	-0.987956	-1.296794
O	-0.676669	-0.328820	-0.250111
C	-1.429696	-0.002250	0.895432
C	-0.678991	0.874240	1.808011
H	-0.678271	1.916347	1.440830
H	0.371337	0.563972	1.906780
H	-1.148492	0.865725	2.800011
C	-2.864741	0.103652	0.621720
H	-3.190861	-0.766953	0.041376
H	-3.093700	1.002698	0.022073
H	-3.412206	0.172670	1.570250
O	2.485155	0.455801	1.077461
O	2.044798	0.723971	-0.204687
C	1.655360	-0.491428	-0.796646
C	1.379558	-0.173581	-2.240993
H	0.503573	0.481537	-2.319608
H	1.143651	-1.093108	-2.788064
H	2.255601	0.313795	-2.688243
C	0.486079	-1.056402	-0.097318
H	3.408557	0.742698	1.042506
H	2.484918	-1.213861	-0.703830
H	0.312864	-2.102749	0.159845

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.412084
O2	C3	1.409243
O2	C19	1.380110
C3	C8	1.464749
C3	C4	1.471256
C4	H6	1.099641
C4	H7	1.097528
C4	H5	1.104902
C8	H11	1.097356
C8	H10	1.104664
C8	H9	1.095950
O12	H20	0.967576
O12	O13	1.381931
O13	C14	1.406866
C14	H21	1.103944
C14	C19	1.474949
C14	C15	1.504404
C15	H18	1.097733
C15	H17	1.095659
C15	H16	1.096681
C19	H22	1.091320

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406079.5693192037	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4060795693192E6	Eh
Nuclear Repulsion	NaN

Report data

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