Program:	Orca 3.0.1 - RELEASE
Formula:	C 3 H 4 O 1
Calculation type:	Geometry optimization
Method:	DFT ( TPSS D3 )

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
O1	C4	1.229162
C2	C3	1.341902
C2	H8	1.088724
C2	H7	1.085672
C3	C4	1.462703
C3	H6	1.088057
C4	H5	1.109820

Solvation input


COSMO(ediel)	-0.01102022Eh
Parameters:
Epsilon	80.4000
Refractive Index	1.3300
Radii (Å):
O	1.7200
C	2.0000
H	1.3000

Total SCF energy

	Value	Units
Total Energy	-192.02750210	Eh
Nuclear Repulsion	102.49688944	Eh
Electronic Energy	-294.52439154	Eh
One Electron Energy	-462.38556429	Eh
Two Electron Energy	167.86117275	Eh
Potential Energy	-383.25618150	Eh
Kinetic Energy	191.22867940	Eh
Virial Ratio	2.00417732
Dispersion correction	-0.005842657	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.46695	-2.66580	1.80115
y	0.72698	-0.37596	0.35103
z	-0.00025	0.00001	-0.00024
μ [Debye]			4.66430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-192.0275021	Eh
COSMO(ediel)	-0.01102022	Eh
Nuclear Repulsion	102.49688944	Eh
Dispersion correction	-0.005842657	Eh

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