GENERAL INFO

Title: acifluorfen_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365196
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H7ClF3NO5
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 C17 1.716192
F2 C23 1.334545
F3 C23 1.337079
F4 C23 1.336268
O5 C11 1.358246
O5 C12 1.353866
O6 H31 0.967007
O6 C24 1.326704
O7 C24 1.195861
O8 N10 1.206908
O9 N10 1.205363
N10 C16 1.455359
C11 C18 1.386949
C11 C17 1.391065
C12 C15 1.390032
C12 C21 1.389429
C13 C19 1.387018
C13 C23 1.499644
C13 C20 1.387954
C14 C15 1.385661
C14 C24 1.498108
C14 C16 1.389457
C15 H25 1.081918
C16 C22 1.385439
C17 C19 1.383975
C18 H26 1.082365
C18 C20 1.383000
C19 H27 1.081335
C20 H28 1.080580
C21 C22 1.379901
C21 H29 1.081347
C22 H30 1.080352

Total SCF energy

Value Units
Total Energy -1728.39169053 Eh
Nuclear Repulsion 2164.66226056 Eh
Electronic Energy -3893.05395109 Eh
One Electron Energy -6678.26965560 Eh
Two Electron Energy 2785.21570451 Eh
Potential Energy -3451.63046581 Eh
Kinetic Energy 1723.23877528 Eh
Virial Ratio 2.00299025
Dispersion correction -0.014943476 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.77091 -21.21441 -0.44350
y -1.93688 1.14942 -0.78745
z 3.98366 -4.31942 -0.33576
μ [Debye] 2.45057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.39169053 Eh
Final Single Point Energy -1728.406634
Nuclear Repulsion 2164.66226056 Eh
Dispersion correction -0.014943476 Eh

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