GENERAL INFO

Title: benchmark_PBE0-D3BJ_def2-TZVP_irc_point_118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325489
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 1.545855
C1 H2 1.093223
C1 H19 1.093293
C1 C3 1.553400
C3 C5 1.516006
C3 H16 1.093574
C3 H4 1.090474
C5 H21 1.090707
C5 C6 1.383487
C6 C7 1.496225
C6 H15 1.089309
C7 C10 1.568109
C7 H8 1.095259
C7 H9 1.093096
C10 C13 1.540622
C10 H11 1.095966
C10 H12 1.093164
C13 H17 1.095252
C13 H20 1.099042
C13 C14 1.504239
C14 H18 1.093441

Total SCF energy

Value Units
Total Energy -312.09068545 Eh
Nuclear Repulsion 387.31926229 Eh
Electronic Energy -699.40994774 Eh
One Electron Energy -1175.45293417 Eh
Two Electron Energy 476.04298643 Eh
Potential Energy -622.28225116 Eh
Kinetic Energy 310.19156571 Eh
Virial Ratio 2.00612241
Dispersion correction -0.017957951 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55209 -0.66690 -0.11481
y 1.84470 -1.91188 -0.06718
z 0.21434 -0.38227 -0.16793
μ [Debye] 0.54454

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.09068545 Eh
Final Single Point Energy -312.1086434
Nuclear Repulsion 387.31926229 Eh
Dispersion correction -0.017957951 Eh

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