/CRN_E c425

Title:	/CRN_E c425
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335784
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	CH2O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

5
/CRN_E c425
O	0.235856	0.387647	0.901353
O	0.689650	0.055746	-0.380423
C	-0.772012	-0.243749	0.120623
H	1.137836	-0.805175	-0.266626
H	-1.291329	0.605531	-0.374926

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	1.399656
O1	C3	1.422673
O2	H4	0.977244
O2	C3	1.573912
C3	H5	1.111996

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-496863.57838892494	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-496863.57838892	Eh
Nuclear Repulsion	NaN

Report data

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