GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_93
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327520
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 1.509869
C1 H2 1.094004
C1 H19 1.096012
C1 C3 1.559266
C3 C5 1.516337
C3 H16 1.094570
C3 H4 1.092430
C5 H21 1.091647
C5 C6 1.363581
C6 C7 1.492567
C6 H15 1.090042
C7 C10 1.565395
C7 H8 1.095170
C7 H9 1.094146
C10 H12 1.093552
C10 H11 1.096611
C10 C13 1.558615
C13 H17 1.093999
C13 H20 1.105772
C13 C14 1.473128
C14 H18 1.093596

Total SCF energy

Value Units
Total Energy -312.24437017 Eh
Nuclear Repulsion 382.83622666 Eh
Electronic Energy -695.08059683 Eh
One Electron Energy -1166.66342007 Eh
Two Electron Energy 471.58282324 Eh
Potential Energy -622.77907691 Eh
Kinetic Energy 310.53470674 Eh
Virial Ratio 2.00550555
Dispersion correction -0.036718796 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.55213 -0.81989 -0.26775
y 1.87614 -1.37597 0.50017
z 0.16184 -0.28995 -0.12811
μ [Debye] 1.47833

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.24437017 Eh
Final Single Point Energy -312.28108896
Nuclear Repulsion 382.83622666 Eh
Dispersion correction -0.036718796 Eh

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