GENERAL INFO

Title: benchmark_PBE0-D3BJ_cc-pVTZ_irc_point_115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324025
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( PBE0 )

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 1.540841
C1 H2 1.093255
C1 H19 1.093650
C1 C3 1.553796
C3 C5 1.515379
C3 H16 1.093645
C3 H4 1.090597
C5 H21 1.090845
C5 C6 1.381537
C6 H15 1.089435
C6 C7 1.494341
C7 C10 1.568684
C7 H9 1.093145
C7 H8 1.095185
C10 C13 1.541273
C10 H11 1.096052
C10 H12 1.093121
C13 H17 1.095177
C13 H20 1.099789
C13 C14 1.501196
C14 H18 1.093321

Total SCF energy

Value Units
Total Energy -312.08570536 Eh
Nuclear Repulsion 386.92525414 Eh
Electronic Energy -699.01095950 Eh
One Electron Energy -1174.63453287 Eh
Two Electron Energy 475.62357337 Eh
Potential Energy -621.75293884 Eh
Kinetic Energy 309.66723348 Eh
Virial Ratio 2.00780991
Dispersion correction -0.018004538 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55495 -0.66544 -0.11049
y 1.84815 -1.87593 -0.02778
z 0.20473 -0.36897 -0.16424
μ [Debye] 0.50807

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.08570536 Eh
Final Single Point Energy -312.1037099
Nuclear Repulsion 386.92525414 Eh
Dispersion correction -0.018004538 Eh

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