/CRN_E ts966

Title:	/CRN_E ts966
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335826
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H2O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

7
/CRN_E ts966
O	-2.674359	0.909945	0.417168
C	-1.869504	1.649867	0.676884
O	1.642790	-0.782483	0.023812
O	0.247153	0.337918	0.404583
C	1.402634	-1.517237	-0.824863
H	0.521789	-1.690449	-1.471046
H	0.729498	1.092439	0.773461

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	1.123712
O3	C5	1.147950
O4	H7	0.968520
C5	H6	1.106094

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-794158.4280698422	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-794158.42806984	Eh
Nuclear Repulsion	NaN

Report data

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