GENERAL INFO

Title: benchmark_PBE0-D3BJ_def2-TZVP_irc_point_10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327586
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 1.511627
C1 H2 1.094288
C1 H19 1.091447
C1 C3 1.629193
C3 H4 1.091413
C3 H16 1.094610
C3 C5 1.523302
C5 H17 1.433483
C5 H21 1.092932
C5 C6 1.375288
C6 C7 1.513080
C6 H15 1.093885
C7 C10 1.625445
C7 H8 1.094304
C7 H9 1.091479
C10 C13 1.525102
C10 H12 1.091480
C10 H11 1.094662
C13 H17 1.420567
C13 H20 1.092996
C13 C14 1.375606
C14 H18 1.093652

Total SCF energy

Value Units
Total Energy -312.02061503 Eh
Nuclear Repulsion 382.84391369 Eh
Electronic Energy -694.86452872 Eh
One Electron Energy -1166.21252403 Eh
Two Electron Energy 471.34799531 Eh
Potential Energy -622.14916829 Eh
Kinetic Energy 310.12855326 Eh
Virial Ratio 2.00610090
Dispersion correction -0.019025141 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00488 -0.00288 -0.00775
y 0.00282 -0.00449 -0.00167
z -0.07285 0.05665 -0.01620
μ [Debye] 0.04584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.02061503 Eh
Final Single Point Energy -312.03964017
Nuclear Repulsion 382.84391369 Eh
Dispersion correction -0.019025141 Eh

Report data Creative Commons License
This HTML file Creative Commons License