GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325165
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 1.547733
C1 H2 1.093200
C1 H19 1.093169
C1 C3 1.553124
C3 C5 1.515808
C3 H16 1.093526
C3 H4 1.090440
C5 H21 1.090668
C5 C6 1.383908
C6 C7 1.497729
C6 H15 1.089197
C7 C10 1.567582
C7 H8 1.095317
C7 H9 1.093044
C10 C13 1.540536
C10 H11 1.095874
C10 H12 1.093112
C13 H17 1.095295
C13 H20 1.098802
C13 C14 1.505315
C14 H18 1.093421

Total SCF energy

Value Units
Total Energy -312.25274822 Eh
Nuclear Repulsion 387.43445236 Eh
Electronic Energy -699.68720059 Eh
One Electron Energy -1175.65527287 Eh
Two Electron Energy 475.96807228 Eh
Potential Energy -622.27244564 Eh
Kinetic Energy 310.01969742 Eh
Virial Ratio 2.00720293
Dispersion correction -0.034901139 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55187 -0.67965 -0.12778
y 1.84142 -1.92698 -0.08555
z 0.22174 -0.38934 -0.16760
μ [Debye] 0.57814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.25274822 Eh
Final Single Point Energy -312.28764936
Nuclear Repulsion 387.43445236 Eh
Dispersion correction -0.034901139 Eh

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