GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324755
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 1.519102
C1 H2 1.093610
C1 H19 1.095435
C1 C3 1.556299
C3 C5 1.514394
C3 H16 1.094280
C3 H4 1.091722
C5 H21 1.091514
C5 C6 1.369844
C6 H15 1.089718
C6 C7 1.492503
C7 C10 1.567083
C7 H9 1.093671
C7 H8 1.095186
C10 H12 1.093339
C10 H11 1.096542
C10 C13 1.550693
C13 H17 1.094484
C13 H20 1.103800
C13 C14 1.482422
C14 H18 1.092963

Total SCF energy

Value Units
Total Energy -312.24974689 Eh
Nuclear Repulsion 384.25037793 Eh
Electronic Energy -696.50012482 Eh
One Electron Energy -1169.44628740 Eh
Two Electron Energy 472.94616259 Eh
Potential Energy -622.79403274 Eh
Kinetic Energy 310.54428585 Eh
Virial Ratio 2.00549184
Dispersion correction -0.036271433 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56251 -0.77008 -0.20756
y 1.85977 -1.57190 0.28786
z 0.17592 -0.31341 -0.13749
μ [Debye] 0.96740

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.24974689 Eh
Final Single Point Energy -312.28601832
Nuclear Repulsion 384.25037793 Eh
Dispersion correction -0.036271433 Eh

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