/CRN_T c558

Title:	/CRN_T c558
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335062
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 c558
O	1.020855	0.034646	-2.000915
O	0.105127	1.630611	0.000576
C	-0.658308	0.539488	0.214432
C	-1.117799	0.367531	1.630724
H	-0.277564	0.177837	2.308250
H	-1.797663	-0.484687	1.699095
H	-1.626109	1.297144	1.922876
C	-1.763126	0.477513	-0.787371
H	-1.379003	0.736128	-1.781060
H	-2.547307	1.190933	-0.506881
H	-2.168494	-0.542733	-0.771778
O	-0.367816	-1.856604	0.448122
O	0.212696	-0.676672	-0.037677
C	0.911750	-0.858735	-1.239683
C	1.127764	1.910136	0.904705
H	0.740332	2.268966	1.871399
H	1.740347	2.700405	0.455663
H	1.765811	1.029054	1.081528
C	1.442638	-2.230420	-1.339591
H	0.606126	-2.903034	-1.564539
H	1.836129	-2.558243	-0.371729
H	2.193614	-2.249262	-2.136145

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	C14	1.178774
O2	C3	1.348747
O2	C15	1.393330
C3	O13	1.516988
C3	C8	1.492673
C3	C4	1.498861
C4	H5	1.095910
C4	H6	1.092321
C4	H7	1.099051
C8	H9	1.096290
C8	H10	1.096623
C8	H11	1.097938
O12	O13	1.401868
O13	C14	1.402369
C14	C19	1.474226
C15	H18	1.102123
C15	H17	1.096094
C15	H16	1.101526
C19	H21	1.095017
C19	H22	1.094905
C19	H20	1.096706

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406687.813704803	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4066878137048E6	Eh
Nuclear Repulsion	NaN

Report data

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