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
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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