GENERAL INFO

Title: pentenone+1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315267
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H8O
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 1.486594
C1 H7 1.092059
C1 H8 1.091814
C1 H9 1.088948
C2 C3 1.332366
C2 H10 1.085971
C3 C4 1.483105
C3 H11 1.085836
C4 C5 1.508504
C4 O6 1.208016
C5 H13 1.092231
C5 H14 1.092164
C5 H12 1.087042

Total SCF energy

Value Units
Total Energy -269.76255427 Eh
Nuclear Repulsion 217.97058089 Eh
Electronic Energy -487.73313516 Eh
One Electron Energy -806.35391370 Eh
Two Electron Energy 318.62077854 Eh
Potential Energy -539.18569480 Eh
Kinetic Energy 269.42314053 Eh
Virial Ratio 2.00125978
MP2 Energy -270.32967245 Eh
Dispersion correction -0.006194291 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 2.68496 -2.44972 0.23523
y 5.16772 -3.99547 1.17225
z 0.09656 -0.01923 0.07733
μ [Debye] 3.04537

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -269.76255427 Eh
Final Single Point Energy -270.33586674
Nuclear Repulsion 217.97058089 Eh
<S^2> 0.79 (expected value: 0.75)
MP2 Energy -270.32967245 Eh
Dispersion correction -0.006194291 Eh

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