GENERAL INFO

Title: benchmark_B3LYP-D3BJ_cc-pVTZ_irc_point_92
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/325692
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 1.508785
C1 H2 1.094075
C1 H19 1.096047
C1 C3 1.559760
C3 C5 1.516653
C3 H16 1.094601
C3 H4 1.092517
C5 H21 1.091646
C5 C6 1.362814
C6 C7 1.492585
C6 H15 1.090101
C7 C10 1.565192
C7 H8 1.095163
C7 H9 1.094212
C10 H12 1.093576
C10 H11 1.096607
C10 C13 1.559689
C13 H17 1.093931
C13 H20 1.105993
C13 C14 1.472072
C14 H18 1.093688

Total SCF energy

Value Units
Total Energy -312.24045072 Eh
Nuclear Repulsion 382.67127351 Eh
Electronic Energy -694.91172422 Eh
One Electron Energy -1166.29946042 Eh
Two Electron Energy 471.38773620 Eh
Potential Energy -622.22306120 Eh
Kinetic Energy 309.98261048 Eh
Virial Ratio 2.00728376
Dispersion correction -0.036731734 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.54986 -0.82317 -0.27331
y 1.87905 -1.35465 0.52440
z 0.16022 -0.28699 -0.12677
μ [Debye] 1.53725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.24045072 Eh
Final Single Point Energy -312.27718245
Nuclear Repulsion 382.67127351 Eh
Dispersion correction -0.036731734 Eh

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