GENERAL INFO

Title: fluopicolide_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396907
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 1.724159
Cl2 C19 1.727056
Cl3 C20 1.725291
F4 C18 1.335352
F5 C18 1.334136
F6 C18 1.336077
O7 C16 1.205597
N8 C10 1.440004
N8 H26 1.007618
N8 C16 1.354200
N9 C11 1.327258
N9 C17 1.316095
C10 H24 1.091031
C10 H25 1.087452
C10 C11 1.510203
C11 C12 1.390664
C12 C15 1.386000
C13 C18 1.499727
C13 C17 1.391675
C13 C15 1.381238
C14 C20 1.390249
C14 C16 1.508892
C14 C19 1.388785
C15 H27 1.081141
C17 H28 1.084290
C19 C21 1.384836
C20 C22 1.384868
C21 H29 1.080762
C21 C23 1.384181
C22 H30 1.080719
C22 C23 1.384430
C23 H31 1.081418

Total SCF energy

Value Units
Total Energy -2403.33391809 Eh
Nuclear Repulsion 2514.39242367 Eh
Electronic Energy -4917.72634176 Eh
One Electron Energy -8311.86831940 Eh
Two Electron Energy 3394.14197764 Eh
Potential Energy -4800.92267760 Eh
Kinetic Energy 2397.58875951 Eh
Virial Ratio 2.00239622
Dispersion correction -0.021788433 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.77633 11.73697 0.96064
y 3.84931 -3.04896 0.80035
z -6.01735 4.82159 -1.19576
μ [Debye] 4.39755

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2403.33391809 Eh
Final Single Point Energy -2403.35570652
Nuclear Repulsion 2514.39242367 Eh
Dispersion correction -0.021788433 Eh

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