GENERAL INFO

Title: benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/326376
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 1.517865
C1 H2 1.093646
C1 H19 1.095533
C1 C3 1.556587
C3 C5 1.514563
C3 H16 1.094321
C3 H4 1.091810
C5 H21 1.091544
C5 C6 1.369048
C6 H15 1.089746
C6 C7 1.492499
C7 C10 1.566873
C7 H9 1.093725
C7 H8 1.095187
C10 H12 1.093367
C10 H11 1.096562
C10 C13 1.551607
C13 H17 1.094429
C13 H20 1.104065
C13 C14 1.481176
C14 H18 1.093019

Total SCF energy

Value Units
Total Energy -312.24912763 Eh
Nuclear Repulsion 384.06534741 Eh
Electronic Energy -696.31447504 Eh
One Electron Energy -1169.08238023 Eh
Two Electron Energy 472.76790519 Eh
Potential Energy -622.79200825 Eh
Kinetic Energy 310.54288061 Eh
Virial Ratio 2.00549440
Dispersion correction -0.036373684 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.56195 -0.77728 -0.21534
y 1.86114 -1.54721 0.31393
z 0.17409 -0.31008 -0.13599
μ [Debye] 1.02751

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.24912763 Eh
Final Single Point Energy -312.28550132
Nuclear Repulsion 384.06534741 Eh
Dispersion correction -0.036373684 Eh

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