GENERAL INFO

Title: benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327094
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 1.426584
C1 H2 1.093496
C1 H19 1.090217
C1 C3 1.726594
C3 H4 1.092907
C3 H16 1.091576
C3 C5 1.498615
C5 H21 1.089403
C5 C6 1.340942
C6 C7 1.500535
C6 H15 1.094514
C7 C10 1.561968
C7 H8 1.095115
C7 H9 1.094115
C10 C13 1.574651
C10 H12 1.093287
C10 H11 1.095741
C13 H17 1.092146
C13 H20 1.113674
C13 C14 1.461030
C14 H18 1.094167

Total SCF energy

Value Units
Total Energy -312.03885873 Eh
Nuclear Repulsion 379.04844163 Eh
Electronic Energy -691.08730036 Eh
One Electron Energy -1159.13694969 Eh
Two Electron Energy 468.04964933 Eh
Potential Energy -621.68309449 Eh
Kinetic Energy 309.64423577 Eh
Virial Ratio 2.00773347
Dispersion correction -0.018869836 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.27364 -1.05982 -0.78618
y 1.93484 -0.65733 1.27750
z 0.24175 -0.37256 -0.13081
μ [Debye] 3.82725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.03885873 Eh
Final Single Point Energy -312.05772856
Nuclear Repulsion 379.04844163 Eh
Dispersion correction -0.018869836 Eh

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