GENERAL INFO

Title: pentenone_opt+1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315271
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 1.494181
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 -269.77413237 Eh
Nuclear Repulsion 216.07991630 Eh
Electronic Energy -485.85404867 Eh
One Electron Energy -802.44575970 Eh
Two Electron Energy 316.59171103 Eh
Potential Energy -538.86735663 Eh
Kinetic Energy 269.09322426 Eh
Virial Ratio 2.00253038
MP2 Energy -270.34250245 Eh
Dispersion correction -0.006325618 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -5.78522 4.64386 -1.14136
y 2.04443 -1.57102 0.47341
z 4.63362 -3.57812 1.05549
μ [Debye] 4.13063

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -269.77413237 Eh
Final Single Point Energy -270.34882807
Nuclear Repulsion 216.0799163 Eh
<S^2> 0.798 (expected value: 0.75)
MP2 Energy -270.34250245 Eh
Dispersion correction -0.006325618 Eh

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