/CRN_E f1204

Title:	/CRN_E f1204
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335710
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	CH4O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

8
/CRN_E f1204
O	-0.790575	-1.597454	1.597659
H	-0.303359	0.554810	-2.140548
H	-0.892914	1.161308	0.350510
O	-0.039056	0.739151	0.207287
O	1.486889	-1.423380	1.305190
C	0.343640	-1.480367	1.431297
H	-0.407579	0.591224	-2.901901
H	0.602954	1.454709	0.150506

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	C6	1.152315
H3	O4	0.963225
O4	H8	0.963028
O5	C6	1.151594

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-697970.8148566753	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-697970.81485668	Eh
Nuclear Repulsion	NaN

Report data

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