Program:	Orca 3.0.1 - RELEASE
Formula:	C 2 H 4 O 2
Calculation type:	Geometry optimization
Method:	DFT ( BP86 )

JOB |

Atomic coordinates

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.511761
C1	O3	1.363277
C1	O4	1.216098
C2	H6	1.108703
C2	H5	1.108208
C2	H7	1.103391
O3	H8	0.982913

Total SCF energy

	Value	Units
Total Energy	-228.92494279	Eh
Nuclear Repulsion	120.19158061	Eh
Electronic Energy	-349.11652340	Eh
One Electron Energy	-550.04041106	Eh
Two Electron Energy	200.92388765	Eh
Potential Energy	-455.74431338	Eh
Kinetic Energy	226.81937059	Eh
Virial Ratio	2.00928304

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67370	3.41148	-0.26222
y	-0.69522	0.23797	-0.45725
z	-0.72653	0.39216	-0.33438
μ [Debye]			1.58663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.92494279	Eh
Nuclear Repulsion	120.19158061	Eh

Report data

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