GENERAL INFO

Title: benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_88
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324754
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C14 1.504474
C1 H2 1.094410
C1 H19 1.096091
C1 C3 1.562096
C3 C5 1.518013
C3 H16 1.094709
C3 H4 1.092852
C5 H21 1.091605
C5 C6 1.359777
C6 C7 1.492692
C6 H15 1.090384
C7 C10 1.564441
C7 H8 1.095130
C7 H9 1.094476
C10 H12 1.093663
C10 H11 1.096562
C10 C13 1.564098
C13 H17 1.093645
C13 H20 1.106828
C13 C14 1.468049
C14 H18 1.094051

Total SCF energy

Value Units
Total Energy -312.06426965 Eh
Nuclear Repulsion 382.04193197 Eh
Electronic Energy -694.10620163 Eh
One Electron Energy -1165.03621235 Eh
Two Electron Energy 470.93001072 Eh
Potential Energy -621.70110345 Eh
Kinetic Energy 309.63683379 Eh
Virial Ratio 2.00783962
Dispersion correction -0.018917000 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.53854 -0.84037 -0.30184
y 1.89250 -1.24729 0.64521
z 0.15437 -0.27853 -0.12416
μ [Debye] 1.83787

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.06426965 Eh
Final Single Point Energy -312.08318665
Nuclear Repulsion 382.04193197 Eh
Dispersion correction -0.018917000 Eh

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