/CRN_E f267

Title:	/CRN_E f267
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/336378
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H4O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

8
/CRN_E f267
O	-1.350974	0.367731	-1.039410
C	0.483862	-0.715565	1.133989
H	-1.297296	1.327889	-0.982417
H	-0.572042	-0.938389	0.987621
O	1.546128	0.838273	-0.449017
C	1.032478	0.110347	0.286044
H	-0.921991	0.153347	-1.874924
H	1.079837	-1.143634	1.938114

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	H3	0.963345
O1	H7	0.963364
C2	C6	1.304653
C2	H8	1.088598
C2	H4	1.089040
O5	C6	1.155001

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-600459.360073558	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-600459.36007356	Eh
Nuclear Repulsion	NaN

Report data

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