/CRN_T f652

Title:	/CRN_T f652
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334999
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 f652
O	-0.736582	-1.583943	-0.376922
O	-1.255923	-0.359318	-0.750827
C	-2.425552	-0.063599	-0.113136
C	-3.233806	0.797074	-0.711218
H	-3.002484	1.173635	-1.708760
H	2.936562	-0.395798	0.892044
H	-4.134703	1.146716	-0.208806
C	-2.621080	-0.678402	1.218731
H	-1.731009	-0.502036	1.839920
H	-2.746173	-1.764409	1.124982
H	-3.506391	-0.250343	1.701566
O	0.682596	-0.323823	1.382528
O	0.689743	0.894709	0.717188
C	0.878127	0.869913	-0.464794
C	1.161569	0.908382	-1.715232
H	0.348044	0.756724	-2.428902
H	-0.116623	-1.299167	0.359606
H	2.199694	1.047947	-2.026151
C	3.903534	-0.153192	0.428184
H	4.705946	-0.376797	1.140777
H	3.954841	0.913824	0.174436
H	4.049671	-0.758097	-0.475217

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	1.381747
O1	H17	1.003952
O2	C3	1.364599
C3	C4	1.323531
C3	C8	1.479894
C4	H7	1.089166
C4	H5	1.091054
H6	C19	1.099572
C8	H10	1.097200
C8	H9	1.099640
C8	H11	1.095508
O12	O13	1.388362
O13	C14	1.197157
C14	C15	1.282736
C15	H16	1.092771
C15	H18	1.092636
C19	H22	1.096996
C19	H20	1.096199
C19	H21	1.097973

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406226.8486594758	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40622684865948E6	Eh
Nuclear Repulsion	NaN

Report data

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