GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325372
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 1.418118
C1 H2 1.092741
C1 H19 1.089169
C1 C3 1.757166
C3 H4 1.092130
C3 H16 1.090398
C3 C5 1.485082
C5 H21 1.089781
C5 C6 1.351511
C6 C7 1.505658
C6 H15 1.094650
C7 C10 1.581899
C7 H8 1.095441
C7 H9 1.093100
C10 C13 1.555873
C10 H12 1.093088
C10 H11 1.095414
C13 H17 1.095789
C13 H20 1.108675
C13 C14 1.468966
C14 H18 1.093519

Total SCF energy

Value Units
Total Energy -312.20424836 Eh
Nuclear Repulsion 379.62611325 Eh
Electronic Energy -691.83036161 Eh
One Electron Energy -1160.28815775 Eh
Two Electron Energy 468.45779614 Eh
Potential Energy -622.18847465 Eh
Kinetic Energy 309.98422629 Eh
Virial Ratio 2.00716173
Dispersion correction -0.036798764 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.14952 -1.00062 -0.85110
y 1.49943 -0.46083 1.03860
z 0.40836 -0.51036 -0.10200
μ [Debye] 3.42292

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.20424836 Eh
Final Single Point Energy -312.24104712
Nuclear Repulsion 379.62611325 Eh
Dispersion correction -0.036798764 Eh

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