GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324322
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( DSD-PBEP86/2013 )

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 1.415992
C1 H2 1.092651
C1 H19 1.089078
C1 C3 1.762152
C3 H4 1.092044
C3 H16 1.090396
C3 C5 1.485171
C5 H21 1.089533
C5 C6 1.349762
C6 C7 1.505153
C6 H15 1.094668
C7 C10 1.577451
C7 H8 1.095390
C7 H9 1.093204
C10 C13 1.558274
C10 H12 1.093151
C10 H11 1.095489
C13 H17 1.094493
C13 H20 1.109958
C13 C14 1.469916
C14 H18 1.093518

Total SCF energy

Value Units
Total Energy -311.11850298 Eh
Nuclear Repulsion 379.49341122 Eh
Electronic Energy -690.61191420 Eh
One Electron Energy -1159.39777397 Eh
Two Electron Energy 468.78585978 Eh
Potential Energy -620.84822727 Eh
Kinetic Energy 309.72972429 Eh
Virial Ratio 2.00448384
Dispersion correction -0.014227230 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.16485 -1.08923 -0.92438
y 1.59914 -0.49116 1.10798
z 0.39145 -0.51662 -0.12517
μ [Debye] 3.68145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.11850298 Eh
Final Single Point Energy -311.80708547
Nuclear Repulsion 379.49341122 Eh
Dispersion correction -0.014227230 Eh

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