GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_63
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324579
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 1.453935
C1 H2 1.095687
C1 H19 1.092502
C1 C3 1.645853
C3 H4 1.093943
C3 H16 1.093535
C3 C5 1.517801
C5 H21 1.090160
C5 C6 1.340837
C6 C7 1.497384
C6 H15 1.093797
C7 C10 1.561820
C7 H8 1.094906
C7 H9 1.095101
C10 C13 1.581987
C10 H12 1.093407
C10 H11 1.095743
C13 H17 1.091801
C13 H20 1.112794
C13 C14 1.453638
C14 H18 1.094779

Total SCF energy

Value Units
Total Energy -311.11684663 Eh
Nuclear Repulsion 379.38399888 Eh
Electronic Energy -690.50084552 Eh
One Electron Energy -1159.18236973 Eh
Two Electron Energy 468.68152421 Eh
Potential Energy -620.83733686 Eh
Kinetic Energy 309.72049023 Eh
Virial Ratio 2.00450844
Dispersion correction -0.011825629 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.35872 -1.03908 -0.68036
y 1.98254 -0.63003 1.35252
z 0.17605 -0.31561 -0.13956
μ [Debye] 3.86459

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.11684663 Eh
Final Single Point Energy -311.81812266
Nuclear Repulsion 379.38399888 Eh
Dispersion correction -0.011825629 Eh

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