GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325931
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 1.514354
C1 H2 1.094363
C1 H19 1.091476
C1 C3 1.627460
C3 C5 1.522268
C3 H16 1.094608
C3 H4 1.091446
C5 H17 1.445140
C5 H21 1.092986
C5 C6 1.374782
C6 C7 1.515319
C6 H15 1.093686
C7 C10 1.625307
C7 H8 1.094372
C7 H9 1.091494
C10 H12 1.091485
C10 H11 1.094636
C10 C13 1.523297
C13 H17 1.436471
C13 H20 1.093063
C13 C14 1.374899
C14 H18 1.093528

Total SCF energy

Value Units
Total Energy -312.18438386 Eh
Nuclear Repulsion 382.87457729 Eh
Electronic Energy -695.05896114 Eh
One Electron Energy -1166.25600655 Eh
Two Electron Energy 471.19704541 Eh
Potential Energy -622.13287598 Eh
Kinetic Energy 309.94849212 Eh
Virial Ratio 2.00721375
Dispersion correction -0.037045732 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00292 -0.00219 -0.00511
y 0.00124 -0.00179 -0.00055
z -0.06616 0.05371 -0.01245
μ [Debye] 0.03424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.18438386 Eh
Final Single Point Energy -312.22142959
Nuclear Repulsion 382.87457729 Eh
Dispersion correction -0.037045732 Eh

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