GENERAL INFO

Title: pentenone_opt+1e+1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315269
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 1
Charge -2

Bond distances

Atom1 Atom2 Distance
C1 C2 1.494181
C1 H9 1.101608
C1 H8 1.100893
C1 H7 1.093697
C2 C3 1.396928
C2 H10 1.085796
C3 C4 1.410294
C3 H11 1.090458
C4 C6 1.531135
C4 O5 1.261673
C6 H12 1.096548
C6 H13 1.096508
C6 H14 1.090780

Total SCF energy

Value Units
Total Energy -269.52934519 Eh
Nuclear Repulsion 216.07991630 Eh
Electronic Energy -485.60926149 Eh
One Electron Energy -810.41213166 Eh
Two Electron Energy 324.80287017 Eh
Potential Energy -538.77757592 Eh
Kinetic Energy 269.24823073 Eh
Virial Ratio 2.00104407
MP2 Energy -270.13272959 Eh
Dispersion correction -0.006325618 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-2

Dipole moment

NUC ELEC TOTAL
x -5.78522 6.46562 0.68040
y 2.04443 -1.81893 0.22551
z 4.63362 -4.39544 0.23818
μ [Debye] 1.91990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -269.52934519 Eh
Final Single Point Energy -270.13905521
Nuclear Repulsion 216.0799163 Eh
MP2 Energy -270.13272959 Eh
Dispersion correction -0.006325618 Eh

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