GENERAL INFO

Title: benchmark_2013-DSD-PBEP86_def2-TZVP_irc_point_122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324178
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 1.548793
C1 H2 1.093124
C1 H19 1.093094
C1 C3 1.552862
C3 C5 1.515381
C3 H16 1.093415
C3 H4 1.090345
C5 H21 1.090630
C5 C6 1.383992
C6 C7 1.498901
C6 H15 1.089074
C7 C10 1.567320
C7 H8 1.095299
C7 H9 1.092962
C10 C13 1.540499
C10 H11 1.095745
C10 H12 1.093021
C13 H17 1.095339
C13 H20 1.098737
C13 C14 1.506002
C14 H18 1.093389

Total SCF energy

Value Units
Total Energy -311.18652767 Eh
Nuclear Repulsion 387.49965621 Eh
Electronic Energy -698.68618388 Eh
One Electron Energy -1175.20482422 Eh
Two Electron Energy 476.51864034 Eh
Potential Energy -621.21914853 Eh
Kinetic Energy 310.03262086 Eh
Virial Ratio 2.00372189
MP2 Energy -311.87128208 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55338 -0.70714 -0.15376
y 1.83671 -1.97474 -0.13803
z 0.22929 -0.42593 -0.19665
μ [Debye] 0.72503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.18652767 Eh
Final Single Point Energy -311.87128208
Nuclear Repulsion 387.49965621 Eh
MP2 Energy -311.87128208 Eh

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