GENERAL INFO

Title: fludioxonil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397478
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H6F2N2O2
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
F1 C12 1.331943
F2 C12 1.331973
O3 C8 1.370241
O3 C12 1.373794
O4 C10 1.366525
O4 C12 1.367428
N5 H24 1.004154
N5 C15 1.358690
N5 C17 1.347227
N6 C18 1.152978
C7 C9 1.460672
C7 C11 1.406503
C7 C8 1.383098
C8 C10 1.376440
C9 C15 1.376271
C9 C14 1.435819
C10 C13 1.369800
C11 H19 1.079047
C11 C16 1.384379
C13 H20 1.080241
C13 C16 1.394629
C14 C18 1.414516
C14 C17 1.374467
C15 H21 1.074722
C16 H22 1.081011
C17 H23 1.076374

Total SCF energy

Value Units
Total Energy -920.61384011 Eh
Nuclear Repulsion 1267.79386957 Eh
Electronic Energy -2188.40770968 Eh
One Electron Energy -3775.14611616 Eh
Two Electron Energy 1586.73840648 Eh
Potential Energy -1837.78151650 Eh
Kinetic Energy 917.16767639 Eh
Virial Ratio 2.00375740
Dispersion correction -0.009267986 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.29051 -13.35835 -0.06784
y -3.41658 5.00800 1.59142
z 0.01865 -0.01390 0.00475
μ [Debye] 4.04876

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -920.61384011 Eh
Final Single Point Energy -920.62310809
Nuclear Repulsion 1267.79386957 Eh
Dispersion correction -0.009267986 Eh

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