GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326886
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 1.528800
C1 H2 1.093412
C1 H19 1.094594
C1 C3 1.554782
C3 C5 1.514026
C3 H16 1.093961
C3 H4 1.091113
C5 H21 1.091227
C5 C6 1.375573
C6 H15 1.089576
C6 C7 1.492765
C7 C10 1.568355
C7 H9 1.093349
C7 H8 1.095172
C10 C13 1.545077
C10 H11 1.096329
C10 H12 1.093172
C13 H17 1.094853
C13 H20 1.101819
C13 C14 1.491718
C14 H18 1.092948

Total SCF energy

Value Units
Total Energy -311.15021271 Eh
Nuclear Repulsion 385.59551521 Eh
Electronic Energy -696.74572791 Eh
One Electron Energy -1171.41999277 Eh
Two Electron Energy 474.67426486 Eh
Potential Energy -620.89346086 Eh
Kinetic Energy 309.74324815 Eh
Virial Ratio 2.00454236
Dispersion correction -0.011579558 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56170 -0.72963 -0.16793
y 1.85360 -1.76881 0.08479
z 0.18900 -0.34317 -0.15417
μ [Debye] 0.61822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.15021271 Eh
Final Single Point Energy -311.8557009
Nuclear Repulsion 385.59551521 Eh
Dispersion correction -0.011579558 Eh

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