/CRN_E ts1185

Title:	/CRN_E ts1185
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335445
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 ts1185
O	-0.708448	-0.788166	-0.766450
H	-0.719415	1.723898	0.870147
H	-0.971087	0.243388	0.243555
O	0.549852	0.361372	1.452314
O	-0.758630	0.778103	1.106710
C	0.493876	-0.772420	-0.913016
H	1.033512	-1.702301	-1.183475
H	1.080341	0.156126	-0.809786

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	1.211327
H2	O5	0.975719
H3	O5	1.037350
O4	O5	1.416062
C6	H8	1.103084
C6	H7	1.108618

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-697469.4930506792	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-697469.49305068	Eh
Nuclear Repulsion	NaN

Report data

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