GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_93
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326098
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 1.509869
C1 H2 1.094004
C1 H19 1.096012
C1 C3 1.559266
C3 C5 1.516337
C3 H16 1.094570
C3 H4 1.092430
C5 H21 1.091647
C5 C6 1.363581
C6 C7 1.492567
C6 H15 1.090042
C7 C10 1.565395
C7 H8 1.095170
C7 H9 1.094146
C10 H12 1.093552
C10 H11 1.096611
C10 C13 1.558615
C13 H17 1.093999
C13 H20 1.105772
C13 C14 1.473128
C14 H18 1.093596

Total SCF energy

Value Units
Total Energy -311.15729864 Eh
Nuclear Repulsion 382.83622666 Eh
Electronic Energy -693.99352530 Eh
One Electron Energy -1165.99240367 Eh
Two Electron Energy 471.99887838 Eh
Potential Energy -620.88521560 Eh
Kinetic Energy 309.72791696 Eh
Virial Ratio 2.00461496
Dispersion correction -0.014330346 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55213 -0.84041 -0.28828
y 1.87614 -1.38872 0.48742
z 0.16184 -0.29678 -0.13494
μ [Debye] 1.47970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.15729864 Eh
Final Single Point Energy -311.8448129
Nuclear Repulsion 382.83622666 Eh
Dispersion correction -0.014330346 Eh

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