GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327433
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 1.416494
C1 H2 1.092702
C1 H19 1.089270
C1 C3 1.760552
C3 H4 1.092132
C3 H16 1.090727
C3 C5 1.489241
C5 H21 1.089202
C5 C6 1.344859
C6 C7 1.502617
C6 H15 1.094633
C7 C10 1.566218
C7 H8 1.095229
C7 H9 1.093599
C10 C13 1.566458
C10 H12 1.093233
C10 H11 1.095677
C13 H17 1.092795
C13 H20 1.112828
C13 C14 1.466503
C14 H18 1.093611

Total SCF energy

Value Units
Total Energy -312.21530224 Eh
Nuclear Repulsion 379.16040477 Eh
Electronic Energy -691.37570700 Eh
One Electron Energy -1159.41647324 Eh
Two Electron Energy 468.04076624 Eh
Potential Energy -622.75064813 Eh
Kinetic Energy 310.53534590 Eh
Virial Ratio 2.00540987
Dispersion correction -0.036605003 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.21888 -1.05718 -0.83830
y 1.83229 -0.66051 1.17178
z 0.31390 -0.44186 -0.12796
μ [Debye] 3.67655

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.21530224 Eh
Final Single Point Energy -312.25190724
Nuclear Repulsion 379.16040477 Eh
Dispersion correction -0.036605003 Eh

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