GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_77
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325364
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 1.490731
C1 H2 1.095706
C1 H19 1.095381
C1 C3 1.573795
C3 H4 1.093628
C3 H16 1.094829
C3 C5 1.522001
C5 H21 1.091236
C5 C6 1.351716
C6 C7 1.493437
C6 H15 1.091567
C7 C10 1.563131
C7 H8 1.094964
C7 H9 1.095155
C10 H12 1.093727
C10 H11 1.096218
C10 C13 1.576002
C13 H17 1.092798
C13 H20 1.108896
C13 C14 1.458550
C14 H18 1.094733

Total SCF energy

Value Units
Total Energy -312.23261607 Eh
Nuclear Repulsion 380.60463729 Eh
Electronic Energy -692.83725336 Eh
One Electron Energy -1162.26303244 Eh
Two Electron Energy 469.42577909 Eh
Potential Energy -622.75866413 Eh
Kinetic Energy 310.52604807 Eh
Virial Ratio 2.00549573
Dispersion correction -0.036613336 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.48788 -0.87549 -0.38761
y 1.93932 -1.00434 0.93497
z 0.14604 -0.26849 -0.12245
μ [Debye] 2.59140

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.23261607 Eh
Final Single Point Energy -312.2692294
Nuclear Repulsion 380.60463729 Eh
Dispersion correction -0.036613336 Eh

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