GENERAL INFO

Title: benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323787
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 1.533652
C1 H2 1.093340
C1 H19 1.094191
C1 C3 1.554326
C3 C5 1.514391
C3 H16 1.093819
C3 H4 1.090876
C5 H21 1.091069
C5 C6 1.378124
C6 H15 1.089526
C6 C7 1.493152
C7 C10 1.568687
C7 H9 1.093246
C7 H8 1.095168
C10 C13 1.543169
C10 H11 1.096212
C10 H12 1.093130
C13 H17 1.095001
C13 H20 1.100942
C13 C14 1.495878
C14 H18 1.093069

Total SCF energy

Value Units
Total Energy -312.08370568 Eh
Nuclear Repulsion 386.18376086 Eh
Electronic Energy -698.26746654 Eh
One Electron Energy -1173.18054851 Eh
Two Electron Energy 474.91308197 Eh
Potential Energy -621.74499255 Eh
Kinetic Energy 309.66128687 Eh
Virial Ratio 2.00782280
Dispersion correction -0.018080207 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55932 -0.68851 -0.12919
y 1.85148 -1.80143 0.05005
z 0.19517 -0.35109 -0.15592
μ [Debye] 0.53017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.08370568 Eh
Final Single Point Energy -312.10178589
Nuclear Repulsion 386.18376086 Eh
Dispersion correction -0.018080207 Eh

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