GENERAL INFO

Title: benchmark_2013-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325458
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 1.546952
C1 H2 1.093215
C1 H19 1.093215
C1 C3 1.553262
C3 C5 1.515967
C3 H16 1.093555
C3 H4 1.090455
C5 H21 1.090683
C5 C6 1.383779
C6 C7 1.496998
C6 H15 1.089255
C7 C10 1.567833
C7 H8 1.095292
C7 H9 1.093073
C10 C13 1.540565
C10 H11 1.095923
C10 H12 1.093144
C13 H17 1.095271
C13 H20 1.098890
C13 C14 1.504855
C14 H18 1.093436

Total SCF energy

Value Units
Total Energy -311.17340620 Eh
Nuclear Repulsion 387.38781538 Eh
Electronic Energy -698.56122159 Eh
One Electron Energy -1174.95774883 Eh
Two Electron Energy 476.39652724 Eh
Potential Energy -620.93227527 Eh
Kinetic Energy 309.75886907 Eh
Virial Ratio 2.00456658
Dispersion correction -0.013692466 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55177 -0.68948 -0.13772
y 1.84321 -1.94487 -0.10166
z 0.21798 -0.38927 -0.17129
μ [Debye] 0.61552

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.1734062 Eh
Final Single Point Energy -311.86181302
Nuclear Repulsion 387.38781538 Eh
Dispersion correction -0.013692466 Eh

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