GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324370
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 1.548793
C1 H2 1.093124
C1 H19 1.093094
C1 C3 1.552862
C3 C5 1.515381
C3 H16 1.093415
C3 H4 1.090345
C5 H21 1.090630
C5 C6 1.383992
C6 C7 1.498901
C6 H15 1.089074
C7 C10 1.567320
C7 H8 1.095299
C7 H9 1.092962
C10 C13 1.540499
C10 H11 1.095745
C10 H12 1.093021
C13 H17 1.095339
C13 H20 1.098737
C13 C14 1.506002
C14 H18 1.093389

Total SCF energy

Value Units
Total Energy -312.25282650 Eh
Nuclear Repulsion 387.49965621 Eh
Electronic Energy -699.75248271 Eh
One Electron Energy -1175.78432372 Eh
Two Electron Energy 476.03184101 Eh
Potential Energy -622.27323130 Eh
Kinetic Energy 310.02040480 Eh
Virial Ratio 2.00720089

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55338 -0.69271 -0.13933
y 1.83671 -1.92853 -0.09182
z 0.22929 -0.39586 -0.16657
μ [Debye] 0.59929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.2528265 Eh
Final Single Point Energy -312.2528265
Nuclear Repulsion 387.49965621 Eh

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