Program:	Orca 3.0.1 - RELEASE
Formula:	C 2 H 4 O 2
Calculation type:	Single point
Method:	RHF MP2 CCSD CCSD(T)

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	0.982914

Total SCF energy

	Value	Units
Total Energy	-227.63588341	Eh
Nuclear Repulsion	120.17448994	Eh
Electronic Energy	-347.81037335	Eh
One Electron Energy	-549.43797415	Eh
Two Electron Energy	201.62760079	Eh
Potential Energy	-454.26537650	Eh
Kinetic Energy	226.62949308	Eh
Virial Ratio	2.00444069
MP2 Energy	-228.27637707	Eh
CCSD Energy	-228.301709575	Eh
CCSD(T) Energy	-228.321696508	Eh
T1 diagnostic	0.015275661

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67370	3.43552	-0.23818
y	-0.69522	0.30001	-0.39520
z	-0.72653	0.43718	-0.28935
μ [Debye]			1.38438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-227.63588341	Eh
Nuclear Repulsion	120.17448994	Eh
MP2 Energy	-228.27637707	Eh
CCSD Energy	-228.30170958	Eh
CCSD(T) Energy	-228.32169651	Eh

Report data

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