GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326428
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 1.510030
C1 H2 1.094253
C1 H19 1.091425
C1 C3 1.630434
C3 H4 1.091398
C3 H16 1.094596
C3 C5 1.523641
C5 H17 1.429341
C5 H21 1.092895
C5 C6 1.375504
C6 C7 1.511853
C6 H15 1.093972
C7 C10 1.625469
C7 H8 1.094280
C7 H9 1.091473
C10 C13 1.526032
C10 H12 1.091476
C10 H11 1.094672
C13 H17 1.411269
C13 H20 1.092985
C13 C14 1.376212
C14 H18 1.093720

Total SCF energy

Value Units
Total Energy -312.18683843 Eh
Nuclear Repulsion 382.82490050 Eh
Electronic Energy -695.01173893 Eh
One Electron Energy -1166.20360132 Eh
Two Electron Energy 471.19186239 Eh
Potential Energy -622.68775372 Eh
Kinetic Energy 310.50091529 Eh
Virial Ratio 2.00542969
Dispersion correction -0.036984493 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00604 -0.00428 -0.01032
y 0.00576 -0.00431 0.00145
z -0.07067 0.05404 -0.01663
μ [Debye] 0.04988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.18683843 Eh
Final Single Point Energy -312.22382292
Nuclear Repulsion 382.8249005 Eh
Dispersion correction -0.036984493 Eh

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