GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325962
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 1.432388
C1 H2 1.093162
C1 H19 1.089784
C1 C3 1.730935
C3 H4 1.092507
C3 H16 1.090814
C3 C5 1.489116
C5 H21 1.090966
C5 C6 1.358192
C6 C7 1.506186
C6 H15 1.094588
C7 C10 1.596443
C7 H8 1.095565
C7 H9 1.092781
C10 C13 1.548734
C10 H12 1.092535
C10 H11 1.095193
C13 H17 1.098320
C13 H20 1.105584
C13 C14 1.456345
C14 H18 1.093651

Total SCF energy

Value Units
Total Energy -312.19392973 Eh
Nuclear Repulsion 380.22252845 Eh
Electronic Energy -692.41645818 Eh
One Electron Energy -1161.41270678 Eh
Two Electron Energy 468.99624861 Eh
Potential Energy -622.17555910 Eh
Kinetic Energy 309.98162938 Eh
Virial Ratio 2.00713688
Dispersion correction -0.036986150 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.10252 -0.87153 -0.76901
y 1.11381 -0.21131 0.90250
z 0.41744 -0.47964 -0.06220
μ [Debye] 3.01796

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.19392973 Eh
Final Single Point Energy -312.23091588
Nuclear Repulsion 380.22252845 Eh
Dispersion correction -0.036986150 Eh

Report data Creative Commons License
This HTML file Creative Commons License