GENERAL INFO

Title: benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326541
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 1.417734
C1 H2 1.092787
C1 H19 1.089394
C1 C3 1.756540
C3 H4 1.092230
C3 H16 1.090846
C3 C5 1.490574
C5 H21 1.089210
C5 C6 1.344047
C6 C7 1.502141
C6 H15 1.094614
C7 C10 1.564967
C7 H8 1.095204
C7 H9 1.093684
C10 C13 1.568040
C10 H12 1.093241
C10 H11 1.095698
C13 H17 1.092657
C13 H20 1.113092
C13 C14 1.465474
C14 H18 1.093678

Total SCF energy

Value Units
Total Energy -312.03634654 Eh
Nuclear Repulsion 379.11754861 Eh
Electronic Energy -691.15389515 Eh
One Electron Energy -1159.27420894 Eh
Two Electron Energy 468.12031379 Eh
Potential Energy -621.68740264 Eh
Kinetic Energy 309.65105610 Eh
Virial Ratio 2.00770316
Dispersion correction -0.018902200 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.22929 -1.05681 -0.82751
y 1.85902 -0.66075 1.19828
z 0.29872 -0.42682 -0.12810
μ [Debye] 3.71577

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.03634654 Eh
Final Single Point Energy -312.05524874
Nuclear Repulsion 379.11754861 Eh
Dispersion correction -0.018902200 Eh

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