GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324160
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 1.435270
C1 H2 1.093215
C1 H19 1.089854
C1 C3 1.726626
C3 H4 1.092319
C3 H16 1.090892
C3 C5 1.490345
C5 H21 1.091095
C5 C6 1.359673
C6 C7 1.505823
C6 H15 1.094526
C7 C10 1.598372
C7 H8 1.095551
C7 H9 1.092697
C10 C13 1.547297
C10 H12 1.092569
C10 H11 1.095090
C13 H17 1.122487
C13 H20 1.102756
C13 C14 1.452667
C14 H18 1.093710

Total SCF energy

Value Units
Total Energy -312.19229944 Eh
Nuclear Repulsion 380.25805525 Eh
Electronic Energy -692.45035469 Eh
One Electron Energy -1161.47872839 Eh
Two Electron Energy 469.02837371 Eh
Potential Energy -622.15033552 Eh
Kinetic Energy 309.95803608 Eh
Virial Ratio 2.00720828
Dispersion correction -0.037012869 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.09228 -0.82810 -0.73582
y 1.03917 -0.17435 0.86482
z 0.42294 -0.47766 -0.05472
μ [Debye] 2.88953

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.19229944 Eh
Final Single Point Energy -312.2293123
Nuclear Repulsion 380.25805525 Eh
Dispersion correction -0.037012869 Eh

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