GENERAL INFO

Title: benchmark_PBE0-D3BJ_def2-TZVP_irc_point_12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327507
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 1.508227
C1 H2 1.094219
C1 H19 1.091393
C1 C3 1.632051
C3 H4 1.091390
C3 H16 1.094569
C3 C5 1.523780
C5 H17 1.427197
C5 H21 1.092837
C5 C6 1.375648
C6 C7 1.510624
C6 H15 1.094048
C7 C10 1.625387
C7 H8 1.094269
C7 H9 1.091472
C10 C13 1.527007
C10 H12 1.091472
C10 H11 1.094681
C13 H17 1.400408
C13 H20 1.093060
C13 C14 1.377070
C14 H18 1.093788

Total SCF energy

Value Units
Total Energy -312.01999355 Eh
Nuclear Repulsion 382.79968132 Eh
Electronic Energy -694.81967487 Eh
One Electron Energy -1166.13681739 Eh
Two Electron Energy 471.31714252 Eh
Potential Energy -622.14763989 Eh
Kinetic Energy 310.12764634 Eh
Virial Ratio 2.00610183
Dispersion correction -0.019009539 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00728 -0.00711 -0.01440
y 0.01128 -0.00198 0.00930
z -0.06424 0.04558 -0.01865
μ [Debye] 0.06439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.01999355 Eh
Final Single Point Energy -312.03900309
Nuclear Repulsion 382.79968132 Eh
Dispersion correction -0.019009539 Eh

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