GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325535
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 1.416927
C1 H2 1.092692
C1 H19 1.089116
C1 C3 1.759883
C3 H4 1.092083
C3 H16 1.090390
C3 C5 1.485052
C5 H21 1.089649
C5 C6 1.350625
C6 C7 1.505431
C6 H15 1.094661
C7 C10 1.579667
C7 H8 1.095415
C7 H9 1.093150
C10 C13 1.557060
C10 H12 1.093123
C10 H11 1.095451
C13 H17 1.095056
C13 H20 1.109343
C13 C14 1.469607
C14 H18 1.093516

Total SCF energy

Value Units
Total Energy -312.20551278 Eh
Nuclear Repulsion 379.55822723 Eh
Electronic Energy -691.76374001 Eh
One Electron Energy -1160.15833481 Eh
Two Electron Energy 468.39459479 Eh
Potential Energy -622.19101572 Eh
Kinetic Energy 309.98550294 Eh
Virial Ratio 2.00716166
Dispersion correction -0.036774012 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.15706 -1.01173 -0.85467
y 1.55031 -0.49584 1.05446
z 0.40052 -0.50724 -0.10672
μ [Debye] 3.46071

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.20551278 Eh
Final Single Point Energy -312.24228679
Nuclear Repulsion 379.55822723 Eh
Dispersion correction -0.036774012 Eh

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