/CRN_T f658

Title:	/CRN_T f658
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335102
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 f658
O	-0.956557	0.916768	-0.922488
O	-2.016834	1.763833	-0.573068
C	-2.656295	0.582228	-0.043024
C	-3.003204	0.689392	1.402999
H	-3.765542	1.465914	1.546959
H	-2.116238	0.944812	1.996025
H	-3.408197	-0.265440	1.761591
C	-1.446326	-0.169810	-0.455443
H	-0.362732	-1.681542	-0.704151
H	-3.516213	0.304209	-0.676397
H	0.224280	-0.043087	2.979956
O	0.449733	-2.165131	-1.009702
O	1.106165	-1.136432	-1.637094
C	2.080610	-0.597790	-0.877414
C	2.695047	0.529405	-1.619095
H	1.937764	1.298217	-1.827102
H	3.081604	0.175832	-2.584689
H	3.515099	0.974698	-1.045655
C	2.419872	-1.020327	0.332280
H	1.921276	-1.878866	0.779028
H	0.586479	-0.163935	2.312195
H	3.230208	-0.522949	0.864288

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	1.401357
O1	C8	1.280100
O2	C3	1.444315
C3	C4	1.490910
C3	C8	1.483131
C3	H10	1.103591
C4	H6	1.097100
C4	H5	1.097666
C4	H7	1.097412
H9	O12	0.993640
O12	O13	1.372130
O13	C14	1.347884
C14	C19	1.325517
C14	C15	1.482630
C15	H18	1.095265
C15	H17	1.098549
C15	H16	1.099007
C19	H22	1.089524
C19	H20	1.088701

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406184.737305213	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40618473730521E6	Eh
Nuclear Repulsion	NaN

Report data

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