/CRN_E f1

Title:	/CRN_E f1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336938
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 f1
O	-1.849704	1.186334	0.117139
O	-2.486856	0.225368	0.486359
O	-1.877514	-0.760198	0.838645
C	1.530623	0.147237	0.519515
C	2.727616	0.157830	0.566328
H	0.451805	0.141983	0.481186
H	3.803849	0.167884	0.609249
H	-1.143888	-0.272962	-1.942104
H	-1.155932	-0.993476	-1.676317

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	O2	1.210678
O2	O3	1.211092
C4	C5	1.197954
C4	H6	1.079512
C5	H7	1.077135

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-796806.7768419207	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-796806.77684192	Eh
Nuclear Repulsion	NaN

Report data

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