GENERAL INFO

Title: acifluorfen_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467269
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C14H6ClF3NO5
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 -1

Bond distances

Atom1 Atom2 Distance
Cl1 C17 1.722804
F2 C23 1.340883
F3 C23 1.341727
F4 C23 1.336655
O5 C11 1.335764
O5 C12 1.384560
O6 C24 1.234705
O7 C24 1.234278
O8 N10 1.205633
O9 N10 1.203242
N10 C16 1.464693
C11 C17 1.399724
C11 C18 1.390954
C12 C21 1.384623
C12 C15 1.380447
C13 C19 1.390454
C13 C20 1.386236
C13 C23 1.492290
C14 C24 1.552756
C14 C15 1.390705
C14 C16 1.385930
C15 H25 1.083821
C16 C22 1.385535
C17 C19 1.378222
C18 C20 1.384323
C18 H26 1.081163
C19 H27 1.081655
C20 H28 1.080810
C21 H29 1.081858
C21 C22 1.384074
C22 H30 1.082490

Total SCF energy

Value Units
Total Energy -1727.85820975 Eh
Nuclear Repulsion 2122.92320106 Eh
Electronic Energy -3850.78141082 Eh
One Electron Energy -6616.38568963 Eh
Two Electron Energy 2765.60427882 Eh
Potential Energy -3450.63294966 Eh
Kinetic Energy 1722.77473991 Eh
Virial Ratio 2.00295075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -17.76268 23.81863 6.05594
y 1.99967 1.90991 3.90958
z 2.49868 -2.42666 0.07202
μ [Debye] 18.32290

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1727.85820975 Eh
Dispersion correction -0.01442299 Eh
Final Single Point Energy -1727.87263274 Eh
Nuclear Repulsion 2122.92320106 Eh

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