GENERAL INFO

Title: acetone_opt+1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315301
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H6O
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.520086
C1 H6 1.113742
C1 H7 1.098356
C1 H5 1.096806
C2 C4 1.519895
C2 O3 1.287480
C4 H8 1.113602
C4 H9 1.098316
C4 H10 1.096734

Total SCF energy

Value Units
Total Energy -192.57127450 Eh
Nuclear Repulsion 117.28615053 Eh
Electronic Energy -309.85742503 Eh
One Electron Energy -500.77158865 Eh
Two Electron Energy 190.91416362 Eh
Potential Energy -384.65452828 Eh
Kinetic Energy 192.08325378 Eh
Virial Ratio 2.00254067
MP2 Energy -192.97462172 Eh
Dispersion correction -0.003432538 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.81149 0.62612 -0.18537
y -5.02086 3.84321 -1.17765
z -1.17474 0.69447 -0.48027
μ [Debye] 3.26685

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -192.5712745 Eh
Final Single Point Energy -192.97805426
Nuclear Repulsion 117.28615053 Eh
<S^2> 0.762 (expected value: 0.75)
MP2 Energy -192.97462172 Eh
Dispersion correction -0.003432538 Eh

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