GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_74
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325498
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 1.485678
C1 H2 1.096061
C1 H19 1.094975
C1 C3 1.579928
C3 H4 1.093781
C3 H16 1.094788
C3 C5 1.522952
C5 H21 1.091084
C5 C6 1.349562
C6 C7 1.493850
C6 H15 1.091997
C7 C10 1.562991
C7 H8 1.094914
C7 H9 1.095286
C10 H12 1.093688
C10 H11 1.096091
C10 C13 1.578657
C13 H17 1.092571
C13 H20 1.109518
C13 C14 1.456389
C14 H18 1.094797

Total SCF energy

Value Units
Total Energy -312.23047246 Eh
Nuclear Repulsion 380.29593856 Eh
Electronic Energy -692.52641102 Eh
One Electron Energy -1161.65321161 Eh
Two Electron Energy 469.12680059 Eh
Potential Energy -622.75567074 Eh
Kinetic Energy 310.52519828 Eh
Virial Ratio 2.00549158
Dispersion correction -0.036573715 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.46804 -0.88587 -0.41783
y 1.95280 -0.93512 1.01768
z 0.14647 -0.26864 -0.12217
μ [Debye] 2.81347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.23047246 Eh
Final Single Point Energy -312.26704617
Nuclear Repulsion 380.29593856 Eh
Dispersion correction -0.036573715 Eh

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