/CRN_E ts544

Title:	/CRN_E ts544
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335793
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H2O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

6
/CRN_E ts544
O	-1.236308	0.235439	-0.249761
C	-1.189978	-0.645460	0.542336
H	1.145811	-1.169737	0.077740
O	0.671801	-0.403111	0.444231
C	0.261337	0.481857	-0.613686
H	0.347338	1.501011	-0.200860

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	C5	1.560802
O1	C2	1.185557
H3	O4	0.972993
O4	C5	1.439041
C5	H6	1.102949

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-596787.094513978	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-596787.09451398	Eh
Nuclear Repulsion	NaN

Report data

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