/CRN_E c1267

Title:	/CRN_E c1267
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336058
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 c1267
O	-0.057514	-1.281446	-0.378533
O	-1.345270	-1.777679	-0.504905
O	0.823217	2.131756	0.294425
C	-0.272021	0.065970	0.325701
C	0.689955	0.866521	-0.119179
H	0.116653	2.310219	0.929651
H	1.453830	0.581522	-0.853102
H	-1.766817	-1.032790	0.021612
H	0.357968	-1.864074	0.284331

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	1.385833
O1	C4	1.535412
O1	H9	0.975432
O2	H8	1.004879
O3	H6	0.966744
O3	C5	1.337776
C4	C5	1.328231
C5	H7	1.096983

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-797145.49629535	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-797145.49629535	Eh
Nuclear Repulsion	NaN

Report data

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