/CRN_T f612

Title:	/CRN_T f612
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334706
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 f612
O	-0.543426	1.538146	0.900964
O	-0.525741	0.728277	-0.213412
C	-1.434847	-0.332523	-0.029986
C	-1.263594	-1.211223	-1.234044
H	-0.219654	-1.536776	-1.330221
H	-1.546153	-0.660978	-2.142805
H	-1.907266	-2.096578	-1.151226
C	-2.836182	0.185877	0.131236
H	-3.141840	0.728145	-0.774829
H	-2.894040	0.873248	0.983496
H	-3.537718	-0.642716	0.296743
O	2.067498	-1.160048	-1.003582
O	1.952025	-1.251425	0.397966
C	2.239714	0.060538	0.555713
C	2.333200	0.750603	1.677184
H	2.200850	0.256683	2.641291
H	0.296071	1.294394	1.335412
H	2.615215	1.803202	1.642966
C	2.355731	0.231006	-0.909529
H	1.565228	0.849769	-1.357947
H	3.356096	0.476627	-1.294993
H	-1.131167	-0.884248	0.879604

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	1.377692
O1	H17	0.976173
O2	C3	1.409048
C3	C8	1.502820
C3	H22	1.106334
C3	C4	1.500399
C4	H5	1.097746
C4	H7	1.097737
C4	H6	1.099298
C8	H10	1.096437
C8	H9	1.099288
C8	H11	1.098231
O12	O13	1.409263
O12	C19	1.423712
O13	C14	1.352367
C14	C19	1.479680
C14	C15	1.320086
C15	H18	1.090260
C15	H16	1.091319
C19	H21	1.099838
C19	H20	1.099474

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406449.4830061498	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40644948300615E6	Eh
Nuclear Repulsion	NaN

Report data

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