GENERAL INFO

Title: benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_89
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324752
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 1.505556
C1 H2 1.094317
C1 H19 1.096094
C1 C3 1.561452
C3 C5 1.517661
C3 H16 1.094684
C3 H4 1.092772
C5 H21 1.091621
C5 C6 1.360532
C6 C7 1.492659
C6 H15 1.090306
C7 C10 1.564619
C7 H8 1.095140
C7 H9 1.094409
C10 H12 1.093643
C10 H11 1.096578
C10 C13 1.562982
C13 H17 1.093719
C13 H20 1.106627
C13 C14 1.469025
C14 H18 1.093963

Total SCF energy

Value Units
Total Energy -312.06519921 Eh
Nuclear Repulsion 382.19449665 Eh
Electronic Energy -694.25969586 Eh
One Electron Energy -1165.33676306 Eh
Two Electron Energy 471.07706720 Eh
Potential Energy -621.70253419 Eh
Kinetic Energy 309.63733498 Eh
Virial Ratio 2.00784099
Dispersion correction -0.018915220 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.54170 -0.83627 -0.29457
y 1.88888 -1.27128 0.61760
z 0.15573 -0.28032 -0.12459
μ [Debye] 1.76782

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.06519921 Eh
Final Single Point Energy -312.08411443
Nuclear Repulsion 382.19449665 Eh
Dispersion correction -0.018915220 Eh

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