GENERAL INFO

Title: fluopicolide_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396920
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 1.716000
Cl2 C19 1.725265
Cl3 C20 1.724714
F4 C18 1.334636
F5 C18 1.335192
F6 C18 1.336975
O7 C16 1.205229
N8 C16 1.352450
N8 H26 1.006450
N8 C10 1.442837
N9 C17 1.322324
N9 C11 1.324811
C10 H25 1.091022
C10 C11 1.505690
C10 H24 1.088899
C11 C12 1.396312
C12 C15 1.381914
C13 C18 1.498799
C13 C17 1.386977
C13 C15 1.386400
C14 C20 1.389376
C14 C16 1.507377
C14 C19 1.389097
C15 H27 1.081614
C17 H28 1.083318
C19 C21 1.385259
C20 C22 1.385399
C21 C23 1.384695
C21 H29 1.080551
C22 C23 1.384751
C22 H30 1.080773
C23 H31 1.081390

Total SCF energy

Value Units
Total Energy -2403.33780716 Eh
Nuclear Repulsion 2359.14573084 Eh
Electronic Energy -4762.48353800 Eh
One Electron Energy -8001.69725893 Eh
Two Electron Energy 3239.21372093 Eh
Potential Energy -4800.92785112 Eh
Kinetic Energy 2397.59004396 Eh
Virial Ratio 2.00239731
Dispersion correction -0.017064394 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.72562 15.79933 0.07372
y -3.48410 2.80458 -0.67952
z -8.71392 7.60886 -1.10507
μ [Debye] 3.30273

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2403.33780716 Eh
Final Single Point Energy -2403.35487155
Nuclear Repulsion 2359.14573084 Eh
Dispersion correction -0.017064394 Eh

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