GENERAL INFO

Title: constrA20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484712
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H10F6NO2
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 N33 1.483436
C1 C6 1.390384
C1 C2 1.389053
C2 C3 1.387277
C2 C25 1.524516
C3 C4 1.388041
C3 H7 1.083112
C4 C9 1.524481
C4 C5 1.387323
C5 H8 1.083531
C5 C6 1.387403
C6 C29 1.523471
C9 H11 1.094668
C9 C24 1.477226
C9 H10 1.088557
H12 C24 1.089545
C13 C24 1.379902
C13 C14 1.428841
C13 C15 1.428723
C14 C16 1.372308
C14 H17 1.084805
C15 H19 1.082447
C15 C18 1.369341
C16 H21 1.082679
C16 C20 1.397635
C18 C20 1.403208
C18 H22 1.082820
C20 H23 1.085346
C25 F26 1.345208
C25 F27 1.336539
C25 F28 1.334626
C29 F30 1.347365
C29 F31 1.334031
C29 F32 1.337419
N33 O34 1.208340
N33 O35 1.207043

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -1420.40745427117781 Eh
Nuclear Repulsion 2264.40085502799957 Eh
Electronic Energy -3684.80834688762980 Eh
One Electron Energy -6430.15633008299938 Eh
Two Electron Energy 2745.34798319536958 Eh
Potential Energy -2835.73085487847993 Eh
Kinetic Energy 1415.32340060730212 Eh
Virial Ratio 2.00359214979537

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 11.102926740 -8.623417937 2.479508803
y 43.803694704 -35.133863317 8.669831387
z 2.212031844 -1.867422311 0.344609533
μ [Debye] 22.937202040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1420.40745427 Eh
Dispersion correction -0.08389651 Eh
Final Single Point Energy -1420.49282941 Eh
Nuclear Repulsion 2264.40085503 Eh

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