GENERAL INFO

Title: benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_48
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324580
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( PBE0 )

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 1.414849
C1 H2 1.092599
C1 H19 1.089070
C1 C3 1.765353
C3 H4 1.091998
C3 H16 1.090491
C3 C5 1.486449
C5 H21 1.089288
C5 C6 1.347283
C6 C7 1.504031
C6 H15 1.094668
C7 C10 1.571192
C7 H8 1.095311
C7 H9 1.093382
C10 C13 1.562121
C10 H12 1.093204
C10 H11 1.095592
C13 H17 1.093369
C13 H20 1.111641
C13 C14 1.469088
C14 H18 1.093527

Total SCF energy

Value Units
Total Energy -312.03332693 Eh
Nuclear Repulsion 379.31511885 Eh
Electronic Energy -691.34844578 Eh
One Electron Energy -1159.66069032 Eh
Two Electron Energy 468.31224454 Eh
Potential Energy -621.68390487 Eh
Kinetic Energy 309.65057795 Eh
Virial Ratio 2.00769496
Dispersion correction -0.018943710 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.19011 -1.04025 -0.85015
y 1.73039 -0.59731 1.13308
z 0.35696 -0.47717 -0.12021
μ [Debye] 3.61353

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.03332693 Eh
Final Single Point Energy -312.05227064
Nuclear Repulsion 379.31511885 Eh
Dispersion correction -0.018943710 Eh

Report data Creative Commons License
This HTML file Creative Commons License