GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325537
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 1.415611
C1 H2 1.092644
C1 H19 1.089177
C1 C3 1.763271
C3 H4 1.092062
C3 H16 1.090630
C3 C5 1.488124
C5 H21 1.089213
C5 C6 1.345668
C6 C7 1.503101
C6 H15 1.094648
C7 C10 1.567684
C7 H8 1.095256
C7 H9 1.093521
C10 C13 1.564944
C10 H12 1.093224
C10 H11 1.095651
C13 H17 1.092951
C13 H20 1.112498
C13 C14 1.467476
C14 H18 1.093567

Total SCF energy

Value Units
Total Energy -312.21145274 Eh
Nuclear Repulsion 379.20860438 Eh
Electronic Energy -691.42005712 Eh
One Electron Energy -1159.48077653 Eh
Two Electron Energy 468.06071942 Eh
Potential Energy -622.20152239 Eh
Kinetic Energy 309.99006966 Eh
Virial Ratio 2.00716598
Dispersion correction -0.036628469 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.20886 -1.05232 -0.84346
y 1.80194 -0.65496 1.14698
z 0.32886 -0.45453 -0.12566
μ [Debye] 3.63289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.21145274 Eh
Final Single Point Energy -312.24808121
Nuclear Repulsion 379.20860438 Eh
Dispersion correction -0.036628469 Eh

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