GENERAL INFO

Title: SP_B21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484589
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C14H10F2NO2
Calculation type: Single point
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 N25 1.473660
C1 C6 1.384647
C1 C2 1.386821
C2 C3 1.381643
C2 F29 1.326007
C3 H7 1.083449
C3 C4 1.393290
C4 C9 1.481706
C4 C5 1.392105
C5 H8 1.082250
C5 C6 1.384111
C6 F28 1.326539
C9 H10 1.083490
C9 C24 1.430601
C9 C13 1.695944
H11 C24 1.082137
H12 C24 1.082056
C13 C14 1.417138
C13 C24 1.582403
C13 C15 1.417676
C14 H17 1.083978
C14 C16 1.372863
C15 H19 1.085376
C15 C18 1.373893
C16 C20 1.398561
C16 H21 1.082784
C18 C20 1.397432
C18 H22 1.082738
C20 H23 1.085025
N25 O26 1.207553
N25 O27 1.209324

Total SCF energy

Value Units
Total Energy -944.57406772994125 Eh
Nuclear Repulsion 1373.37205898226875 Eh
Electronic Energy -2317.94612592214798 Eh
One Electron Energy -3996.01966760465575 Eh
Two Electron Energy 1678.07354168250799 Eh
Potential Energy -1885.45810306888984 Eh
Kinetic Energy 940.88403533894859 Eh
Virial Ratio 2.00392187799176

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 1.570178961 -0.894275368 0.675903593
y 29.389100041 -22.955523669 6.433576372
z -2.323075905 1.798834880 -0.524241025
μ [Debye] 16.496754510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -944.57406773 Eh
Dispersion correction -0.07000772 Eh
Final Single Point Energy -944.64407545 Eh
Nuclear Repulsion 1373.37205898 Eh

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