GENERAL INFO

Title: fluopicolide_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396914
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 1.719580
Cl2 C19 1.723817
Cl3 C20 1.727686
F4 C18 1.334809
F5 C18 1.336700
F6 C18 1.335203
O7 C16 1.205685
N8 H26 1.007035
N8 C16 1.353878
N8 C10 1.442618
N9 C17 1.317891
N9 C11 1.327074
C10 C11 1.509282
C10 H24 1.090922
C10 H25 1.086165
C11 C12 1.392443
C12 C15 1.384717
C13 C15 1.383546
C13 C17 1.389223
C13 C18 1.497687
C14 C16 1.505619
C14 C19 1.388614
C14 C20 1.389322
C15 H27 1.081545
C17 H28 1.083393
C19 C21 1.385346
C20 C22 1.385038
C21 H29 1.080618
C21 C23 1.385064
C22 H30 1.080672
C22 C23 1.384799
C23 H31 1.081452

Total SCF energy

Value Units
Total Energy -2403.33811626 Eh
Nuclear Repulsion 2387.68227015 Eh
Electronic Energy -4791.02038641 Eh
One Electron Energy -8058.98080659 Eh
Two Electron Energy 3267.96042018 Eh
Potential Energy -4800.92765950 Eh
Kinetic Energy 2397.58954324 Eh
Virial Ratio 2.00239765
Dispersion correction -0.017778658 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.98373 16.52160 -0.46213
y -7.38725 6.40140 -0.98585
z 0.01489 0.65629 0.67118
μ [Debye] 3.25105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2403.33811626 Eh
Final Single Point Energy -2403.35589492
Nuclear Repulsion 2387.68227015 Eh
Dispersion correction -0.017778658 Eh

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