GENERAL INFO

Title: benchmark_B3LYP_cc-pVTZ_irc_point_88
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325060
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 1.504474
C1 H2 1.094410
C1 H19 1.096091
C1 C3 1.562096
C3 C5 1.518013
C3 H16 1.094709
C3 H4 1.092852
C5 H21 1.091605
C5 C6 1.359777
C6 C7 1.492692
C6 H15 1.090384
C7 C10 1.564441
C7 H8 1.095130
C7 H9 1.094476
C10 H12 1.093663
C10 H11 1.096562
C10 C13 1.564098
C13 H17 1.093645
C13 H20 1.106828
C13 C14 1.468049
C14 H18 1.094051

Total SCF energy

Value Units
Total Energy -312.23748984 Eh
Nuclear Repulsion 382.04193197 Eh
Electronic Energy -694.27942181 Eh
One Electron Energy -1165.05995199 Eh
Two Electron Energy 470.78053018 Eh
Potential Energy -622.21657818 Eh
Kinetic Energy 309.97908834 Eh
Virial Ratio 2.00728566

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.53854 -0.83999 -0.30146
y 1.89250 -1.26060 0.63190
z 0.15437 -0.27881 -0.12445
μ [Debye] 1.80747

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.23748984 Eh
Final Single Point Energy -312.23748984
Nuclear Repulsion 382.04193197 Eh

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