GENERAL INFO

Title: constrB1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484724
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H15
Calculation type: Geometry optimization Restricted
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 1.492982
C1 C6 1.412540
C1 C2 1.404991
C2 C3 1.369202
C2 H7 1.083340
C3 H8 1.084874
C3 C4 1.426780
C4 C11 1.379632
C4 C5 1.428162
C5 H9 1.082444
C5 C6 1.364997
C6 H10 1.083944
C11 H12 1.089287
C11 C26 1.472406
H13 C26 1.094731
H14 C26 1.088992
C15 C26 1.524907
C15 C17 1.391575
C15 C16 1.391948
C16 H19 1.086087
C16 C18 1.388416
C17 C20 1.387610
C17 H21 1.085179
C18 H23 1.083782
C18 C22 1.389906
C20 H24 1.083721
C20 C22 1.389157
C22 H25 1.083763
C27 H28 1.092146
C27 H30 1.088965
C27 H29 1.095328

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -580.77681385057326 Eh
Nuclear Repulsion 856.59117686430034 Eh
Electronic Energy -1437.36799958236520 Eh
One Electron Energy -2465.29558750833257 Eh
Two Electron Energy 1027.92758792596737 Eh
Potential Energy -1158.70473719302936 Eh
Kinetic Energy 577.92792334245598 Eh
Virial Ratio 2.00492949101964

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -1.006166452 1.529786813 0.523620362
y -5.625429845 3.466618613 -2.158811232
z -0.408832959 0.514744444 0.105911485
μ [Debye] 5.652779007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.77681385 Eh
Dispersion correction -0.06694479 Eh
Final Single Point Energy -580.84457848 Eh
Nuclear Repulsion 856.59117686 Eh

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