/CRN_E c486

Title:	/CRN_E c486
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336715
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H4O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

9
/CRN_E c486
O	-0.373073	-0.449614	1.179234
C	-1.249515	0.228448	-0.936454
H	-1.212235	-0.205992	0.579167
H	-1.627209	0.598988	-1.909749
O	-0.010976	0.087170	-1.011912
O	1.602126	0.434943	0.602555
C	0.606630	-0.412556	0.305882
H	1.232980	1.098751	1.202327
H	1.031272	-1.380138	-0.011050

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	H3	1.060012
O1	C7	1.312987
C2	O5	1.248852
C2	H4	1.107816
O5	C7	1.538748
O6	H8	0.967800
O6	C7	1.340628
C7	H9	1.103169

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797533.9153130122	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797533.91531301	Eh
Nuclear Repulsion	NaN

Report data

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