GENERAL INFO

Title: butenone+1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315294
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C4H6O
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
O1 C2 1.206119
C2 C3 1.506980
C2 C4 1.489954
C3 H6 1.092261
C3 H7 1.092240
C3 H8 1.087000
C4 C5 1.328097
C4 H9 1.084716
C5 H11 1.082062
C5 H10 1.081058

Total SCF energy

Value Units
Total Energy -230.57615812 Eh
Nuclear Repulsion 160.76705350 Eh
Electronic Energy -391.34321162 Eh
One Electron Energy -638.96620416 Eh
Two Electron Energy 247.62299254 Eh
Potential Energy -460.87182485 Eh
Kinetic Energy 230.29566673 Eh
Virial Ratio 2.00121796
MP2 Energy -231.0522177 Eh
Dispersion correction -0.004651696 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.72777 -0.11020 -0.83797
y 3.80932 -2.84389 0.96543
z 0.93618 -0.92005 0.01613
μ [Debye] 3.24963

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -230.57615812 Eh
Final Single Point Energy -231.0568694
Nuclear Repulsion 160.7670535 Eh
<S^2> 0.782 (expected value: 0.75)
MP2 Energy -231.0522177 Eh
Dispersion correction -0.004651696 Eh

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