GENERAL INFO

Title: Li-pentenone+2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315278
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H8LiO
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.478404
C1 H9 1.092311
C1 H10 1.092278
C1 H8 1.087316
C2 C3 1.342100
C2 H11 1.085809
C3 C4 1.448055
C3 H12 1.083730
C4 C5 1.492938
C4 O6 1.240338
C5 H14 1.092543
C5 H15 1.091916
C5 H13 1.087044
Li7 O6 1.712392

Total SCF energy

Value Units
Total Energy -277.25662024 Eh
Nuclear Repulsion 240.34106390 Eh
Electronic Energy -517.59768413 Eh
One Electron Energy -856.41208775 Eh
Two Electron Energy 338.81440362 Eh
Potential Energy -553.92354779 Eh
Kinetic Energy 276.66692755 Eh
Virial Ratio 2.00213142
MP2 Energy -277.85697667 Eh
Dispersion correction -0.007399754 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -10.04517 2.66252 -7.38264
y 3.13687 -1.47691 1.65996
z 1.70144 0.32233 2.02377
μ [Debye] 19.90968

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -277.25662024 Eh
Final Single Point Energy -277.86437642
Nuclear Repulsion 240.3410639 Eh
MP2 Energy -277.85697667 Eh
Dispersion correction -0.007399754 Eh

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