/CRN_E ts1525

Title:	/CRN_E ts1525
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336215
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 ts1525
O	0.058731	0.593633	-1.265002
O	-1.523982	-0.262926	0.789516
O	-0.029107	1.417739	0.733798
C	-0.567194	0.256468	1.242015
C	0.187098	1.682558	-0.539302
H	-0.012650	-0.053668	2.147724
H	1.533808	-2.352408	-0.675977
H	1.176692	-1.684008	-0.801338
H	-0.823397	0.402609	-1.631435

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	1.314867
O1	H9	0.974122
O2	C4	1.178970
O3	C4	1.377088
O3	C5	1.318203
C4	H6	1.106350

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797442.719889462	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797442.71988946	Eh
Nuclear Repulsion	NaN

Report data

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