GENERAL INFO

Title: SP_A20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484564
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H10F6NO2
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 C6 1.389847
C1 N33 1.483386
C1 C2 1.389979
C2 C3 1.387785
C2 C25 1.524828
C3 C4 1.387775
C3 H7 1.083155
C4 C9 1.528773
C4 C5 1.388182
C5 H8 1.083395
C5 C6 1.386491
C6 C29 1.523334
C9 H11 1.092795
C9 C24 1.477119
C9 H10 1.087693
H12 C24 1.089284
C13 C24 1.381674
C13 C14 1.427596
C13 C15 1.427570
C14 C16 1.372861
C14 H17 1.084803
C15 H19 1.082534
C15 C18 1.369629
C16 H21 1.082691
C16 C20 1.397233
C18 C20 1.403058
C18 H22 1.082823
C20 H23 1.085292
C25 F26 1.345215
C25 F27 1.336314
C25 F28 1.334491
C29 F30 1.347238
C29 F32 1.337794
C29 F31 1.333629
N33 O34 1.208337
N33 O35 1.206902

Total SCF energy

Value Units
Total Energy -1420.45119071756494 Eh
Nuclear Repulsion 2283.06600626047839 Eh
Electronic Energy -3703.51720238772396 Eh
One Electron Energy -6467.17286809638972 Eh
Two Electron Energy 2763.65566570866577 Eh
Potential Energy -2835.66100995106353 Eh
Kinetic Energy 1415.20981923349837 Eh
Virial Ratio 2.00370360028091

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 8.899846625 -6.823078543 2.076768082
y 42.761632986 -34.422555475 8.339077511
z 2.856359046 -2.298251068 0.558107978
μ [Debye] 21.889686925

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1420.45119072 Eh
Dispersion correction -0.08439534 Eh
Final Single Point Energy -1420.53558606 Eh
Nuclear Repulsion 2283.06600626 Eh

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