GENERAL INFO

Title: benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326896
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 1.471703
C1 H2 1.096372
C1 H19 1.093869
C1 C3 1.603620
C3 H4 1.093996
C3 H16 1.094432
C3 C5 1.523299
C5 H21 1.090671
C5 C6 1.344939
C6 C7 1.495229
C6 H15 1.092970
C7 C10 1.562641
C7 H8 1.094851
C7 H9 1.095368
C10 C13 1.582088
C10 H12 1.093551
C10 H11 1.095848
C13 H17 1.092106
C13 H20 1.111134
C13 C14 1.453220
C14 H18 1.094801

Total SCF energy

Value Units
Total Energy -312.04742500 Eh
Nuclear Repulsion 379.76855867 Eh
Electronic Energy -691.81598366 Eh
One Electron Energy -1160.55240697 Eh
Two Electron Energy 468.73642330 Eh
Potential Energy -621.67959368 Eh
Kinetic Energy 309.63216868 Eh
Virial Ratio 2.00780040
Dispersion correction -0.018858424 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.41657 -0.92508 -0.50851
y 1.97624 -0.77492 1.20132
z 0.15445 -0.27717 -0.12272
μ [Debye] 3.33045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.047425 Eh
Final Single Point Energy -312.06628342
Nuclear Repulsion 379.76855867 Eh
Dispersion correction -0.018858424 Eh

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