GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/324794
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 1.466038
C1 H2 1.093708
C1 H19 1.090581
C1 C3 1.683750
C3 H4 1.092243
C3 H16 1.092431
C3 C5 1.505217
C5 H21 1.092176
C5 C6 1.369068
C6 C7 1.505166
C6 H15 1.094560
C7 C10 1.613036
C7 H8 1.095197
C7 H9 1.092106
C10 C13 1.540462
C10 H12 1.091751
C10 H11 1.095020
C13 H17 1.176720
C13 H20 1.097190
C13 C14 1.419194
C14 H18 1.094354

Total SCF energy

Value Units
Total Energy -312.18120436 Eh
Nuclear Repulsion 381.40577174 Eh
Electronic Energy -693.58697611 Eh
One Electron Energy -1163.58932174 Eh
Two Electron Energy 470.00234564 Eh
Potential Energy -622.12619333 Eh
Kinetic Energy 309.94498897 Eh
Virial Ratio 2.00721488
Dispersion correction -0.037287747 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.03019 -0.44573 -0.41554
y 0.48543 0.03620 0.52163
z 0.26865 -0.29588 -0.02723
μ [Debye] 1.69656

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.18120436 Eh
Final Single Point Energy -312.21849211
Nuclear Repulsion 381.40577174 Eh
Dispersion correction -0.037287747 Eh

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