GENERAL INFO

Title: benchmark_2011-DSD-PBEP86-D3BJ_cc-pVTZ_irc_point_85
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325097
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 1.501152
C1 H2 1.094718
C1 H19 1.096018
C1 C3 1.564323
C3 C5 1.519095
C3 H16 1.094770
C3 H4 1.093091
C5 H21 1.091540
C5 C6 1.357536
C6 C7 1.492814
C6 H15 1.090649
C7 C10 1.563956
C7 H8 1.095093
C7 H9 1.094677
C10 H12 1.093710
C10 H11 1.096497
C10 C13 1.567467
C13 H17 1.093415
C13 H20 1.107408
C13 C14 1.465236
C14 H18 1.094297

Total SCF energy

Value Units
Total Energy -311.13212182 Eh
Nuclear Repulsion 381.60477607 Eh
Electronic Energy -692.73689790 Eh
One Electron Energy -1163.55524747 Eh
Two Electron Energy 470.81834957 Eh
Potential Energy -620.85610027 Eh
Kinetic Energy 309.72397845 Eh
Virial Ratio 2.00454645
Dispersion correction -0.011956983 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.52770 -0.88478 -0.35708
y 1.90422 -1.16644 0.73777
z 0.15079 -0.28353 -0.13273
μ [Debye] 2.11051

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.13212182 Eh
Final Single Point Energy -311.83514046
Nuclear Repulsion 381.60477607 Eh
Dispersion correction -0.011956983 Eh

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