GENERAL INFO

Title: Diflubenzuron_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344164
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H9ClF2N2O2
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 C21 1.728385
F2 C11 1.326665
F3 C12 1.335516
O4 C10 1.211488
O5 C15 1.206886
N6 C9 1.397855
N6 C15 1.350485
N6 H22 1.014513
N7 H25 1.008458
N7 C10 1.363573
N7 C15 1.414798
C8 C10 1.495283
C8 C11 1.392334
C8 C12 1.389659
C9 C14 1.395136
C9 C13 1.393341
C11 C16 1.380047
C12 C17 1.379506
C13 C19 1.386041
C13 H23 1.077401
C14 C20 1.381604
C14 H24 1.083619
C16 H26 1.080918
C16 C18 1.385679
C17 H27 1.080815
C17 C18 1.385302
C18 H28 1.081023
C19 H29 1.081149
C19 C21 1.383687
C20 H30 1.080988
C20 C21 1.384964

Total SCF energy

Value Units
Total Energy -1458.90567012 Eh
Nuclear Repulsion 1653.22397314 Eh
Electronic Energy -3112.12964326 Eh
One Electron Energy -5285.01772822 Eh
Two Electron Energy 2172.88808496 Eh
Potential Energy -2913.31054025 Eh
Kinetic Energy 1454.40487012 Eh
Virial Ratio 2.00309460
Dispersion correction -0.012272910 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.90525 -5.36596 2.53930
y -0.90846 1.07606 0.16760
z 0.45076 -0.49258 -0.04182
μ [Debye] 6.46929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1458.90567012 Eh
Final Single Point Energy -1458.91794303
Nuclear Repulsion 1653.22397314 Eh
Dispersion correction -0.012272910 Eh

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