GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324771
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 1.546952
C1 H2 1.093215
C1 H19 1.093215
C1 C3 1.553262
C3 C5 1.515967
C3 H16 1.093555
C3 H4 1.090455
C5 H21 1.090683
C5 C6 1.383779
C6 C7 1.496998
C6 H15 1.089255
C7 C10 1.567833
C7 H8 1.095292
C7 H9 1.093073
C10 C13 1.540565
C10 H11 1.095923
C10 H12 1.093144
C13 H17 1.095271
C13 H20 1.098890
C13 C14 1.504855
C14 H18 1.093436

Total SCF energy

Value Units
Total Energy -312.25269570 Eh
Nuclear Repulsion 387.38781538 Eh
Electronic Energy -699.64051108 Eh
One Electron Energy -1175.56356173 Eh
Two Electron Energy 475.92305064 Eh
Potential Energy -622.27236734 Eh
Kinetic Energy 310.01967164 Eh
Virial Ratio 2.00720285

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55177 -0.67292 -0.12116
y 1.84321 -1.92404 -0.08084
z 0.21798 -0.38609 -0.16811
μ [Debye] 0.56537

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.2526957 Eh
Final Single Point Energy -312.2526957
Nuclear Repulsion 387.38781538 Eh

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