GENERAL INFO

Title: constrA3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484717
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H12F3
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 C2 1.390277
C1 H30 1.083763
C1 C6 1.386865
C2 C26 1.512362
C2 C3 1.384858
C3 C4 1.391687
C3 H7 1.083723
C4 C10 1.525710
C4 C5 1.390204
C5 H8 1.085783
C5 C6 1.389449
C6 H9 1.083324
C10 H12 1.095352
C10 H11 1.088415
C10 C25 1.471221
H13 C25 1.089605
C14 C16 1.425612
C14 C25 1.384489
C14 C15 1.425758
C15 C17 1.373552
C15 H18 1.084756
C16 H20 1.082305
C16 C19 1.370774
C17 C21 1.396759
C17 H22 1.082695
C19 C21 1.401928
C19 H23 1.082833
C21 H24 1.085222
C26 F27 1.343974
C26 F29 1.343012
C26 F28 1.343487

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -878.62778412846365 Eh
Nuclear Repulsion 1206.70524830566433 Eh
Electronic Energy -2085.33304146230330 Eh
One Electron Energy -3577.34592256056203 Eh
Two Electron Energy 1492.01288109825873 Eh
Potential Energy -1753.67334936183715 Eh
Kinetic Energy 875.04556523337351 Eh
Virial Ratio 2.00409375127127

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -0.673124227 0.633452933 -0.039671294
y 33.913795483 -27.799784358 6.114011125
z 4.150047171 -4.222913748 -0.072866577
μ [Debye] 15.542012002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.62778413 Eh
Dispersion correction -0.06837837 Eh
Final Single Point Energy -878.69716399 Eh
Nuclear Repulsion 1206.70524831 Eh

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