GENERAL INFO

Title: fluopicolide_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396915
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 1.719412
Cl2 C19 1.726536
Cl3 C20 1.723882
F4 C18 1.334460
F5 C18 1.335751
F6 C18 1.336281
O7 C16 1.205970
N8 H26 1.006372
N8 C16 1.353759
N8 C10 1.442832
N9 C17 1.316877
N9 C11 1.327625
C10 C11 1.508841
C10 H25 1.086552
C10 H24 1.090393
C11 C12 1.391300
C12 C15 1.385826
C13 C15 1.382402
C13 C18 1.497327
C13 C17 1.390094
C14 C16 1.505191
C14 C20 1.388388
C14 C19 1.389293
C15 H27 1.081273
C17 H28 1.083836
C19 C21 1.385010
C20 C22 1.385269
C21 H29 1.080559
C21 C23 1.384869
C22 H30 1.080570
C22 C23 1.384829
C23 H31 1.081362

Total SCF energy

Value Units
Total Energy -2403.33801025 Eh
Nuclear Repulsion 2391.32788771 Eh
Electronic Energy -4794.66589797 Eh
One Electron Energy -8066.41652442 Eh
Two Electron Energy 3271.75062645 Eh
Potential Energy -4800.93670512 Eh
Kinetic Energy 2397.59869487 Eh
Virial Ratio 2.00239378
Dispersion correction -0.017867985 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.72486 15.32484 -0.40002
y -10.38428 9.29390 -1.09038
z 2.30653 -1.63204 0.67449
μ [Debye] 3.41386

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2403.33801025 Eh
Final Single Point Energy -2403.35587824
Nuclear Repulsion 2391.32788771 Eh
Dispersion correction -0.017867985 Eh

Report data Creative Commons License
This HTML file Creative Commons License