/CRN_T f394

Title:	/CRN_T f394
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334691
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 f394
O	0.678438	0.276282	-1.538933
O	-0.993905	0.785766	0.490582
C	-2.004159	0.122164	0.441885
C	-3.016345	0.198368	1.530630
H	-2.599413	0.728594	2.393831
H	-3.361676	-0.802953	1.820244
H	-3.893120	0.749525	1.159494
C	-2.286594	-0.786262	-0.703850
H	-2.279810	-1.827338	-0.348982
H	-1.525786	-0.663423	-1.484816
H	-3.289274	-0.591544	-1.108506
O	3.243029	-1.998242	0.284631
O	3.378526	-0.693916	0.483284
C	2.560824	0.038901	-0.102560
C	2.654250	1.491529	0.079140
H	3.539265	1.747796	0.672026
H	1.747632	1.858013	0.583564
H	2.687437	1.979382	-0.904545
C	1.539598	-0.609863	-0.935746
H	1.071592	-1.381254	-0.288395
H	2.088108	-1.224537	-1.672394
H	0.061385	0.603014	-0.850584

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	C19	1.375021
O1	H22	0.980476
O2	C3	1.209691
C3	C4	1.488521
C3	C8	1.489200
C4	H7	1.100114
C4	H5	1.095485
C4	H6	1.098077
C8	H9	1.099916
C8	H10	1.097190
C8	H11	1.098649
O12	O13	1.326307
O13	C14	1.244536
C14	C15	1.466926
C14	C19	1.469012
C15	H17	1.100323
C15	H18	1.098516
C15	H16	1.095645
C19	H20	1.110468
C19	H21	1.105142

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406735.263248263	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40673526324826E6	Eh
Nuclear Repulsion	NaN

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