GENERAL INFO

Title: benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327060
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 1.429790
C1 H2 1.093774
C1 H19 1.090504
C1 C3 1.716028
C3 H4 1.093122
C3 H16 1.091828
C3 C5 1.501335
C5 H21 1.089489
C5 C6 1.340328
C6 C7 1.500186
C6 H15 1.094475
C7 C10 1.561635
C7 H8 1.095091
C7 H9 1.094250
C10 C13 1.576198
C10 H12 1.093300
C10 H11 1.095741
C13 H17 1.092033
C13 H20 1.113715
C13 C14 1.459812
C14 H18 1.094311

Total SCF energy

Value Units
Total Energy -312.03948949 Eh
Nuclear Repulsion 379.06585541 Eh
Electronic Energy -691.10534490 Eh
One Electron Energy -1159.17071179 Eh
Two Electron Energy 468.06536689 Eh
Potential Energy -621.68123826 Eh
Kinetic Energy 309.64174877 Eh
Virial Ratio 2.00774360
Dispersion correction -0.018864522 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.28519 -1.05568 -0.77049
y 1.94750 -0.65143 1.29607
z 0.22951 -0.36014 -0.13063
μ [Debye] 3.84688

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.03948949 Eh
Final Single Point Energy -312.05835402
Nuclear Repulsion 379.06585541 Eh
Dispersion correction -0.018864522 Eh

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