/CRN_T f572

Title:	/CRN_T f572
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334865
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 f572
O	1.765226	2.156097	0.989356
O	-0.187855	1.411318	-0.840507
C	-0.654457	0.814048	0.094849
C	-1.941774	-1.301603	-0.100885
H	-2.287907	-1.060924	-1.114645
H	-2.680919	-0.928724	0.619678
H	-1.899593	-2.394178	-0.016303
C	-1.267812	1.523264	1.248662
H	-1.833196	2.392942	0.893440
H	-0.415764	1.893790	1.840799
H	-1.895082	0.880801	1.877142
O	1.043813	-2.546024	-2.390002
O	0.125162	-2.055715	-1.588784
C	0.470088	-1.181902	-0.769277
C	-0.580715	-0.691518	0.157117
H	1.339422	2.322321	0.134654
H	2.643924	2.543252	0.930061
H	-0.251558	-0.946167	1.181101
C	1.862776	-0.758786	-0.754058
H	2.120680	-0.474855	-1.786586
H	2.481483	-1.650858	-0.564832
H	2.044059	0.053422	-0.040981

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	H17	0.962037
O1	H16	0.969255
O2	C3	1.203885
C3	C15	1.508657
C3	C8	1.486767
C4	C15	1.513687
C4	H7	1.096656
C4	H5	1.097927
C4	H6	1.097536
C8	H10	1.101772
C8	H11	1.095999
C8	H9	1.096441
O12	O13	1.313877
O13	C14	1.246642
C14	C19	1.455624
C14	C15	1.484206
C15	H18	1.105321
C19	H20	1.101474
C19	H21	1.101997
C19	H22	1.095913

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406769.4077141224	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40676940771412E6	Eh
Nuclear Repulsion	NaN

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