GENERAL INFO

Title: constrA10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484701
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 C6 1.386321
C1 H26 1.085102
C1 C2 1.396392
C2 C3 1.389595
C2 C27 1.505654
C3 H7 1.085910
C3 C4 1.393066
C4 C5 1.389251
C4 C10 1.526340
C5 H8 1.085705
C5 C6 1.390265
C6 H9 1.083862
C10 H11 1.088872
C10 H12 1.094760
C10 C25 1.467018
H13 C25 1.089447
C14 C15 1.423789
C14 C25 1.387515
C14 C16 1.423799
C15 H18 1.084719
C15 C17 1.374172
C16 C19 1.371777
C16 H20 1.082312
C17 H22 1.082715
C17 C21 1.396448
C19 H23 1.082848
C19 C21 1.400930
C21 H24 1.085132
C27 H28 1.090562
C27 H29 1.092385
C27 H30 1.092562

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -580.76983280348259 Eh
Nuclear Repulsion 860.17618575004747 Eh
Electronic Energy -1440.94605618890182 Eh
One Electron Energy -2472.55134111167899 Eh
Two Electron Energy 1031.60528492277717 Eh
Potential Energy -1158.69028521011955 Eh
Kinetic Energy 577.92045240663697 Eh
Virial Ratio 2.00493040241954

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.476077808 -0.884917245 0.591160564
y -6.457742677 9.003011561 2.545268884
z -0.043131089 0.022739870 -0.020391219
μ [Debye] 6.641966856

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -580.7698328 Eh
Dispersion correction -0.06700442 Eh
Final Single Point Energy -580.83766289 Eh
Nuclear Repulsion 860.17618575 Eh

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