/CRN_E c502

Title:	/CRN_E c502
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337080
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 c502
O	0.099792	0.206835	-1.341525
O	0.014324	0.755636	0.704855
O	-0.931181	-0.841568	1.917392
C	-0.216413	-0.555942	1.028808
C	0.330672	1.175351	-0.501732
H	0.371385	-1.266699	0.416667
H	0.331421	0.526387	-2.224465

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	H7	0.967134
O1	C5	1.302528
O2	C4	1.370555
O2	C5	1.316089
O3	C4	1.175609
C4	H6	1.106977

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-794444.932346072	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-794444.93234607	Eh
Nuclear Repulsion	NaN

Report data

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