GENERAL INFO

Title: butenone+2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315293
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 1
Charge -2

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 -230.31778734 Eh
Nuclear Repulsion 160.76705350 Eh
Electronic Energy -391.08484084 Eh
One Electron Energy -644.96201694 Eh
Two Electron Energy 253.87717610 Eh
Potential Energy -460.72543652 Eh
Kinetic Energy 230.40764919 Eh
Virial Ratio 1.99960999
MP2 Energy -230.82791029 Eh
Dispersion correction -0.004651696 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-2

Dipole moment

NUC ELEC TOTAL
x -0.72777 0.88787 0.16010
y 3.80932 -4.42537 -0.61605
z 0.93618 -1.33655 -0.40037
μ [Debye] 1.91134

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -230.31778734 Eh
Final Single Point Energy -230.83256199
Nuclear Repulsion 160.7670535 Eh
MP2 Energy -230.82791029 Eh
Dispersion correction -0.004651696 Eh

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