/CRN_E ts517

Title:	/CRN_E ts517
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336446
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 ts517
O	-0.181751	1.246883	0.066015
C	-0.669431	0.019010	0.322619
H	-1.760657	-0.072869	0.436846
H	-0.504104	-0.849693	-0.674768
O	0.090071	-0.678698	1.182524
O	1.598523	-0.537527	-0.504311
C	0.553761	-1.216533	-0.048744
H	1.595614	0.387127	-0.180265
H	-0.722027	1.702300	-0.599917

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	C2	1.345864
O1	H9	0.970962
C2	H3	1.101028
C2	H4	1.332951
C2	O5	1.342787
C2	C7	1.777829
H4	C7	1.282792
O5	C7	1.421372
O6	H8	0.979796
O6	C7	1.326695

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797421.6343287547	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797421.63432875	Eh
Nuclear Repulsion	NaN

Report data

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