GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323792
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 1.445473
C1 H2 1.095098
C1 H19 1.091836
C1 C3 1.668720
C3 H4 1.093811
C3 H16 1.092984
C3 C5 1.513040
C5 H21 1.089920
C5 C6 1.339780
C6 C7 1.498452
C6 H15 1.094120
C7 C10 1.561477
C7 H8 1.094972
C7 H9 1.094848
C10 C13 1.580824
C10 H12 1.093367
C10 H11 1.095728
C13 H17 1.091779
C13 H20 1.113266
C13 C14 1.455168
C14 H18 1.094686

Total SCF energy

Value Units
Total Energy -312.22138551 Eh
Nuclear Repulsion 379.24984499 Eh
Electronic Energy -691.47123050 Eh
One Electron Energy -1159.58815206 Eh
Two Electron Energy 468.11692156 Eh
Potential Energy -622.74050765 Eh
Kinetic Energy 310.51912215 Eh
Virial Ratio 2.00548199
Dispersion correction -0.036482719 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.33360 -1.01545 -0.68185
y 1.97790 -0.65707 1.32083
z 0.19015 -0.31817 -0.12802
μ [Debye] 3.79223

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.22138551 Eh
Final Single Point Energy -312.25786823
Nuclear Repulsion 379.24984499 Eh
Dispersion correction -0.036482719 Eh

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