GENERAL INFO

Title: pentenone+2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315266
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 1.486594
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 -269.50364849 Eh
Nuclear Repulsion 217.97058089 Eh
Electronic Energy -487.47422938 Eh
One Electron Energy -812.16589913 Eh
Two Electron Energy 324.69166975 Eh
Potential Energy -539.03376971 Eh
Kinetic Energy 269.53012122 Eh
Virial Ratio 1.99990178
MP2 Energy -270.10982187 Eh
Dispersion correction -0.006194291 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-2

Dipole moment

NUC ELEC TOTAL
x 2.68496 -3.51706 -0.83210
y 5.16772 -5.68857 -0.52086
z 0.09656 -0.47205 -0.37549
μ [Debye] 2.67152

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -269.50364849 Eh
Final Single Point Energy -270.11601616
Nuclear Repulsion 217.97058089 Eh
MP2 Energy -270.10982187 Eh
Dispersion correction -0.006194291 Eh

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