GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_73
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327652
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 1.483769
C1 H2 1.096163
C1 H19 1.094820
C1 C3 1.582563
C3 H4 1.093826
C3 H16 1.094761
C3 C5 1.523213
C5 H21 1.091026
C5 C6 1.348833
C6 C7 1.494020
C6 H15 1.092150
C7 C10 1.562953
C7 H8 1.094898
C7 H9 1.095319
C10 C13 1.579425
C10 H12 1.093672
C10 H11 1.096048
C13 H17 1.092493
C13 H20 1.109747
C13 C14 1.455728
C14 H18 1.094807

Total SCF energy

Value Units
Total Energy -312.22651448 Eh
Nuclear Repulsion 380.20069652 Eh
Electronic Energy -692.42721099 Eh
One Electron Energy -1161.42904812 Eh
Two Electron Energy 469.00183713 Eh
Potential Energy -622.19940807 Eh
Kinetic Energy 309.97289359 Eh
Virial Ratio 2.00727038
Dispersion correction -0.036561452 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.46068 -0.88818 -0.42750
y 1.95718 -0.91760 1.03958
z 0.14699 -0.26863 -0.12164
μ [Debye] 2.87377

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.22651448 Eh
Final Single Point Energy -312.26307593
Nuclear Repulsion 380.20069652 Eh
Dispersion correction -0.036561452 Eh

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