/CRN_E f521

Title:	/CRN_E f521
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336368
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 f521
O	-1.720902	-0.251320	0.535836
C	-1.671842	0.410479	-0.561274
H	-0.821217	-0.575583	0.727592
H	-2.724751	0.754441	-0.717004
O	1.054972	-0.654536	0.448326
O	1.416052	0.681725	0.664204
C	1.788594	0.286342	-0.655321
H	1.800201	-1.178035	0.803960
H	0.878892	0.526487	-1.246320

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	C2	1.282200
O1	H3	0.975372
C2	H4	1.118561
O5	C7	1.625266
O5	H8	0.977698
O5	O6	1.400919
O6	C7	1.426976
C7	H9	1.111083

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-796854.7445751115	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-796854.74457511	Eh
Nuclear Repulsion	NaN

Report data

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