GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326427
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( b3lyp )

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 1.489028
C1 H2 1.093971
C1 H19 1.090959
C1 C3 1.655037
C3 H4 1.091686
C3 H16 1.093843
C3 C5 1.517153
C5 H21 1.092236
C5 C6 1.373840
C6 C7 1.505669
C6 H15 1.094479
C7 C10 1.620627
C7 H8 1.094599
C7 H9 1.091677
C10 C13 1.535025
C10 H12 1.091482
C10 H11 1.094875
C13 H17 1.280874
C13 H20 1.094125
C13 C14 1.393657
C14 H18 1.094354

Total SCF energy

Value Units
Total Energy -312.18114116 Eh
Nuclear Repulsion 382.25825024 Eh
Electronic Energy -694.43939139 Eh
One Electron Energy -1165.14598624 Eh
Two Electron Energy 470.70659485 Eh
Potential Energy -622.11855648 Eh
Kinetic Energy 309.93741533 Eh
Virial Ratio 2.00723929
Dispersion correction -0.037191040 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00394 -0.14289 -0.14683
y 0.17263 0.04795 0.22058
z 0.08171 -0.10675 -0.02504
μ [Debye] 0.67653

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.18114116 Eh
Final Single Point Energy -312.2183322
Nuclear Repulsion 382.25825024 Eh
Dispersion correction -0.037191040 Eh

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