GENERAL INFO

Title: SP_A1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484552
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H15
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

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 C27 1.503002
C1 C6 1.396644
C1 C2 1.397439
C2 C3 1.382922
C2 H7 1.084495
C3 H8 1.085542
C3 C4 1.396844
C4 C11 1.538569
C4 C5 1.394951
C5 H9 1.085075
C5 C6 1.383375
C6 H10 1.084407
C11 H12 1.085919
C11 C26 1.460173
C11 H13 1.088594
H14 C26 1.087769
C15 C26 1.404169
C15 C17 1.416405
C15 C16 1.415415
C16 H19 1.084743
C16 C18 1.377916
C17 H21 1.082678
C17 C20 1.374643
C18 C22 1.393669
C18 H23 1.082828
C20 C22 1.398928
C20 H24 1.082993
C22 H25 1.084749
C27 H28 1.093931
C27 H30 1.090884
C27 H29 1.090667

Total SCF energy

Value Units
Total Energy -580.79164708071085 Eh
Nuclear Repulsion 881.10323125970945 Eh
Electronic Energy -1461.89487885372682 Eh
One Electron Energy -2514.15162634972103 Eh
Two Electron Energy 1052.25674749599420 Eh
Potential Energy -1158.90148462711545 Eh
Kinetic Energy 578.10983754640461 Eh
Virial Ratio 2.00463892734586

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.725885759 1.858502451 0.132616692
y -5.775320474 7.166066653 1.390746179
z 0.679229091 -1.038584487 -0.359355396
μ [Debye] 3.666624821

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.79164708 Eh
Dispersion correction -0.06814297 Eh
Final Single Point Energy -580.85979005 Eh
Nuclear Repulsion 881.10323126 Eh

Report data Creative Commons License
This HTML file Creative Commons License