GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326555
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( b3lyp )

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 1.549814
C1 H2 1.093098
C1 H19 1.092973
C1 C3 1.552685
C3 C5 1.515080
C3 H16 1.093356
C3 H4 1.090309
C5 H21 1.090562
C5 C6 1.384206
C6 C7 1.499925
C6 H15 1.088999
C7 C10 1.567596
C7 H8 1.095311
C7 H9 1.092865
C10 C13 1.540480
C10 H11 1.095642
C10 H12 1.092983
C13 H17 1.095329
C13 H20 1.098598
C13 C14 1.506626
C14 H18 1.093378

Total SCF energy

Value Units
Total Energy -312.25600633 Eh
Nuclear Repulsion 387.55454735 Eh
Electronic Energy -699.81055368 Eh
One Electron Energy -1175.93556138 Eh
Two Electron Energy 476.12500770 Eh
Potential Energy -622.82997833 Eh
Kinetic Energy 310.57397200 Eh
Virial Ratio 2.00541589
Dispersion correction -0.034823877 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55710 -0.70487 -0.14776
y 1.82922 -1.92659 -0.09736
z 0.23518 -0.40200 -0.16682
μ [Debye] 0.61815

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.25600633 Eh
Final Single Point Energy -312.29083021
Nuclear Repulsion 387.55454735 Eh
Dispersion correction -0.034823877 Eh

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