/CRN_E f326

Title:	/CRN_E f326
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335625
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 f326
O	-1.695155	1.001382	-2.272782
O	0.370356	-0.262063	0.975299
O	-1.596698	0.721524	1.280679
C	-0.616613	0.194386	1.710697
C	-0.907010	0.572805	-1.606156
H	-0.422973	0.026998	2.790369
H	2.389263	-1.130654	-1.078420
H	0.145199	-0.083094	0.038494
H	2.333632	-1.041285	-1.838181

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	1.117694
O2	H8	0.979964
O2	C4	1.312731
O3	C4	1.193045
C4	H6	1.109598

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797722.3527862524	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797722.35278625	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License