GENERAL INFO

Title: Li-pentenone+1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315279
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 2
Charge 0

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 -277.28350834 Eh
Nuclear Repulsion 240.34106390 Eh
Electronic Energy -517.62457223 Eh
One Electron Energy -853.83366938 Eh
Two Electron Energy 336.20909715 Eh
Potential Energy -554.08599224 Eh
Kinetic Energy 276.80248390 Eh
Virial Ratio 2.00173779
MP2 Energy -277.85921638 Eh
Dispersion correction -0.007399754 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.04517 12.94606 2.90089
y 3.13687 -4.00364 -0.86676
z 1.70144 -2.21719 -0.51575
μ [Debye] 7.80645

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -277.28350834 Eh
Final Single Point Energy -277.86661614
Nuclear Repulsion 240.3410639 Eh
<S^2> 0.821 (expected value: 0.75)
MP2 Energy -277.85921638 Eh
Dispersion correction -0.007399754 Eh

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