GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_95
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323657
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 1.512064
C1 H2 1.093879
C1 H19 1.095916
C1 C3 1.558370
C3 C5 1.515742
C3 H16 1.094506
C3 H4 1.092254
C5 H21 1.091639
C5 C6 1.365126
C6 C7 1.492535
C6 H15 1.089938
C7 C10 1.565808
C7 H8 1.095179
C7 H9 1.094020
C10 H12 1.093501
C10 H11 1.096612
C10 C13 1.556515
C13 H17 1.094129
C13 H20 1.105311
C13 C14 1.475309
C14 H18 1.093411

Total SCF energy

Value Units
Total Energy -312.24260864 Eh
Nuclear Repulsion 383.17464239 Eh
Electronic Energy -695.41725103 Eh
One Electron Energy -1167.29033930 Eh
Two Electron Energy 471.87308828 Eh
Potential Energy -622.22847705 Eh
Kinetic Energy 309.98586841 Eh
Virial Ratio 2.00728014
Dispersion correction -0.036672839 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55602 -0.80764 -0.25162
y 1.87088 -1.42669 0.44419
z 0.16520 -0.29453 -0.12934
μ [Debye] 1.33861

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.24260864 Eh
Final Single Point Energy -312.27928148
Nuclear Repulsion 383.17464239 Eh
Dispersion correction -0.036672839 Eh

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