/CRN_E f795

Title:	/CRN_E f795
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336158
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 f795
O	-1.677215	0.221726	-0.313118
C	-2.631899	0.095587	0.266232
O	1.008541	-0.261670	-0.828314
O	0.888913	-1.083297	0.299884
C	1.568189	0.127026	0.595998
H	0.744370	0.814414	0.919860
H	0.099101	0.086214	-0.940542

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	1.123824
O3	C5	1.578910
O3	O4	1.400791
O3	H7	0.980153
O4	C5	1.419148
C5	H6	1.120744

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-793946.8064012812	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-793946.80640128	Eh
Nuclear Repulsion	NaN

Report data

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