GENERAL INFO

Title: benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324082
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 1.520364
C1 H2 1.093576
C1 H19 1.095307
C1 C3 1.556040
C3 C5 1.514244
C3 H16 1.094233
C3 H4 1.091618
C5 H21 1.091484
C5 C6 1.370648
C6 H15 1.089690
C6 C7 1.492511
C7 C10 1.567288
C7 H9 1.093619
C7 H8 1.095183
C10 H12 1.093299
C10 H11 1.096509
C10 C13 1.549810
C13 H17 1.094531
C13 H20 1.103488
C13 C14 1.483679
C14 H18 1.092984

Total SCF energy

Value Units
Total Energy -312.07706464 Eh
Nuclear Repulsion 384.43807379 Eh
Electronic Energy -696.51513843 Eh
One Electron Energy -1169.75170651 Eh
Two Electron Energy 473.23656808 Eh
Potential Energy -621.72577770 Eh
Kinetic Energy 309.64871307 Eh
Virial Ratio 2.00784228
Dispersion correction -0.018584410 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56285 -0.75907 -0.19622
y 1.85862 -1.59188 0.26673
z 0.17767 -0.31562 -0.13795
μ [Debye] 0.91179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.07706464 Eh
Final Single Point Energy -312.09564905
Nuclear Repulsion 384.43807379 Eh
Dispersion correction -0.018584410 Eh

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