GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_98
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324400
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( DSD-PBEP86 )

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 1.515474
C1 H2 1.093727
C1 H19 1.095710
C1 C3 1.557228
C3 C5 1.514973
C3 H16 1.094399
C3 H4 1.091988
C5 H21 1.091594
C5 C6 1.367467
C6 H15 1.089812
C6 C7 1.492505
C7 C10 1.566447
C7 H9 1.093839
C7 H8 1.095186
C10 H12 1.093420
C10 H11 1.096592
C10 C13 1.553506
C13 H17 1.094313
C13 H20 1.104579
C13 C14 1.478757
C14 H18 1.093155

Total SCF energy

Value Units
Total Energy -311.14279233 Eh
Nuclear Repulsion 383.70186791 Eh
Electronic Energy -694.84466025 Eh
One Electron Energy -1167.68815714 Eh
Two Electron Energy 472.84349689 Eh
Potential Energy -620.87365764 Eh
Kinetic Energy 309.73086531 Eh
Virial Ratio 2.00455856
Dispersion correction -0.011941814 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56021 -0.80665 -0.24644
y 1.86445 -1.52293 0.34152
z 0.17048 -0.30913 -0.13866
μ [Debye] 1.12701

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.14279233 Eh
Final Single Point Energy -311.84771756
Nuclear Repulsion 383.70186791 Eh
Dispersion correction -0.011941814 Eh

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