GENERAL INFO

Title: benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326021
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 1.516601
C1 H2 1.094438
C1 H19 1.091490
C1 C3 1.626306
C3 C5 1.521063
C3 H16 1.094585
C3 H4 1.091470
C5 H21 1.093021
C5 C6 1.374373
C6 C7 1.517112
C6 H15 1.093484
C7 C10 1.625284
C7 H8 1.094447
C7 H9 1.091504
C10 H12 1.091485
C10 H11 1.094596
C10 C13 1.521571
C13 H20 1.093251
C13 C14 1.374551
C14 H18 1.093424

Total SCF energy

Value Units
Total Energy -312.01739469 Eh
Nuclear Repulsion 382.90014986 Eh
Electronic Energy -694.91754455 Eh
One Electron Energy -1166.27252607 Eh
Two Electron Energy 471.35498152 Eh
Potential Energy -621.62283856 Eh
Kinetic Energy 309.60544387 Eh
Virial Ratio 2.00779040
Dispersion correction -0.019059804 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00155 -0.00158 -0.00313
y 0.00126 0.00171 0.00298
z -0.04718 0.03818 -0.00900
μ [Debye] 0.02537

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.01739469 Eh
Final Single Point Energy -312.0364545
Nuclear Repulsion 382.90014986 Eh
Dispersion correction -0.019059804 Eh

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