GENERAL INFO

Title: constrB20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484736
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 C2 1.397221
C1 C6 1.401741
C1 N33 1.482719
C2 C3 1.376184
C2 C25 1.529499
C3 H7 1.083806
C3 C4 1.415262
C4 C5 1.415549
C4 C9 1.397880
C5 H8 1.081417
C5 C6 1.373423
C6 C29 1.529613
C9 H10 1.089667
C9 C24 1.459626
H11 C24 1.095074
H12 C24 1.089055
C13 C15 1.392413
C13 C24 1.529292
C13 C14 1.392289
C14 H17 1.085985
C14 C16 1.388360
C15 H19 1.084988
C15 C18 1.386432
C16 C20 1.389864
C16 H21 1.083543
C18 C20 1.390303
C18 H22 1.083566
C20 H23 1.083712
C25 F28 1.332477
C25 F26 1.340101
C25 F27 1.333568
C29 F30 1.341381
C29 F31 1.333619
C29 F32 1.331895
N33 O34 1.204442
N33 O35 1.204421

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -1420.39027401001226 Eh
Nuclear Repulsion 2264.11411469927452 Eh
Electronic Energy -3684.50437990050477 Eh
One Electron Energy -6426.82558623222303 Eh
Two Electron Energy 2742.32120633171826 Eh
Potential Energy -2835.70324460923484 Eh
Kinetic Energy 1415.31297059922258 Eh
Virial Ratio 2.00358740682539

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 2.395675472 -0.918736355 1.476939117
y 46.667543285 -42.082885666 4.584657619
z 0.802942106 -0.216947913 0.585994193
μ [Debye] 12.333306753

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1420.39027401 Eh
Dispersion correction -0.08410922 Eh
Final Single Point Energy -1420.47581374 Eh
Nuclear Repulsion 2264.1141147 Eh

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