GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324691
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 1.525818
C1 H2 1.093461
C1 H19 1.094852
C1 C3 1.555140
C3 C5 1.513966
C3 H16 1.094056
C3 H4 1.091279
C5 H21 1.091323
C5 C6 1.373905
C6 H15 1.089610
C6 C7 1.492628
C7 C10 1.568043
C7 H9 1.093431
C7 H8 1.095177
C10 C13 1.546529
C10 H11 1.096398
C10 H12 1.093211
C13 H17 1.094751
C13 H20 1.102398
C13 C14 1.488974
C14 H18 1.092916

Total SCF energy

Value Units
Total Energy -312.24938190 Eh
Nuclear Repulsion 385.20427933 Eh
Electronic Energy -697.45366122 Eh
One Electron Energy -1171.28100050 Eh
Two Electron Energy 473.82733928 Eh
Potential Energy -622.25105610 Eh
Kinetic Energy 310.00167421 Eh
Virial Ratio 2.00725063
Dispersion correction -0.035618717 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56268 -0.72997 -0.16729
y 1.85503 -1.69499 0.16004
z 0.18512 -0.33107 -0.14595
μ [Debye] 0.69565

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.2493819 Eh
Final Single Point Energy -312.28500061
Nuclear Repulsion 385.20427933 Eh
Dispersion correction -0.035618717 Eh

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