GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_90
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325627
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( b3lyp )

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 1.506633
C1 H2 1.094231
C1 H19 1.096088
C1 C3 1.560851
C3 C5 1.517316
C3 H16 1.094658
C3 H4 1.092687
C5 H21 1.091633
C5 C6 1.361290
C6 C7 1.492632
C6 H15 1.090233
C7 C10 1.564804
C7 H8 1.095149
C7 H9 1.094343
C10 H12 1.093623
C10 H11 1.096590
C10 C13 1.561874
C13 H17 1.093790
C13 H20 1.106421
C13 C14 1.470021
C14 H18 1.093873

Total SCF energy

Value Units
Total Energy -312.23897785 Eh
Nuclear Repulsion 382.35027768 Eh
Electronic Energy -694.58925552 Eh
One Electron Energy -1165.66734089 Eh
Two Electron Energy 471.07808537 Eh
Potential Energy -622.21970547 Eh
Kinetic Energy 309.98072762 Eh
Virial Ratio 2.00728513
Dispersion correction -0.036742797 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.54464 -0.83209 -0.28745
y 1.88543 -1.30733 0.57810
z 0.15716 -0.28263 -0.12546
μ [Debye] 1.67173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.23897785 Eh
Final Single Point Energy -312.27572064
Nuclear Repulsion 382.35027768 Eh
Dispersion correction -0.036742797 Eh

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