GENERAL INFO

Title: fluopicolide_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396916
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H8Cl3F3N2O
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C12 1.719815
Cl2 C19 1.724692
Cl3 C20 1.726504
F4 C18 1.333953
F5 C18 1.337247
F6 C18 1.335588
O7 C16 1.205780
N8 C16 1.353883
N8 H26 1.006794
N8 C10 1.442476
N9 C17 1.316119
N9 C11 1.327875
C10 H25 1.086401
C10 C11 1.509037
C10 H24 1.090754
C11 C12 1.391113
C12 C15 1.385666
C13 C15 1.382098
C13 C18 1.495965
C13 C17 1.389755
C14 C19 1.388396
C14 C16 1.505410
C14 C20 1.389690
C15 H27 1.081370
C17 H28 1.083925
C19 C21 1.385533
C20 C22 1.384817
C21 H29 1.080606
C21 C23 1.384773
C22 C23 1.384938
C22 H30 1.080655
C23 H31 1.081405

Total SCF energy

Value Units
Total Energy -2403.33799901 Eh
Nuclear Repulsion 2388.91394110 Eh
Electronic Energy -4792.25194011 Eh
One Electron Energy -8061.51577130 Eh
Two Electron Energy 3269.26383119 Eh
Potential Energy -4800.93953413 Eh
Kinetic Energy 2397.60153512 Eh
Virial Ratio 2.00239258
Dispersion correction -0.017828606 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.35765 16.77074 -0.58691
y -7.21299 6.33618 -0.87681
z 0.55668 0.18609 0.74277
μ [Debye] 3.27978

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2403.33799901 Eh
Final Single Point Energy -2403.35582762
Nuclear Repulsion 2388.9139411 Eh
Dispersion correction -0.017828606 Eh

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