GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324011
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 1.415324
C1 H2 1.092621
C1 H19 1.089056
C1 C3 1.763891
C3 H4 1.092014
C3 H16 1.090413
C3 C5 1.485441
C5 H21 1.089434
C5 C6 1.348921
C6 C7 1.504825
C6 H15 1.094672
C7 C10 1.575279
C7 H8 1.095365
C7 H9 1.093260
C10 C13 1.559518
C10 H12 1.093173
C10 H11 1.095525
C13 H17 1.094032
C13 H20 1.110557
C13 C14 1.469913
C14 H18 1.093519

Total SCF energy

Value Units
Total Energy -312.20780897 Eh
Nuclear Repulsion 379.43143681 Eh
Electronic Energy -691.63924579 Eh
One Electron Energy -1159.91447871 Eh
Two Electron Energy 468.27523293 Eh
Potential Energy -622.19555472 Eh
Kinetic Energy 309.98774575 Eh
Virial Ratio 2.00716178
Dispersion correction -0.036725080 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.17293 -1.02936 -0.85643
y 1.64566 -0.56074 1.08492
z 0.38114 -0.49588 -0.11474
μ [Debye] 3.52540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.20780897 Eh
Final Single Point Energy -312.24453405
Nuclear Repulsion 379.43143681 Eh
Dispersion correction -0.036725080 Eh

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