GENERAL INFO

Title: acifluorfen_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365195
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 1.715633
F2 C23 1.336968
F3 C23 1.333605
F4 C23 1.337052
O5 C11 1.358135
O5 C12 1.353656
O6 H31 0.967055
O6 C24 1.328714
O7 C24 1.195713
O8 N10 1.206562
O9 N10 1.205449
N10 C16 1.455456
C11 C17 1.388082
C11 C18 1.388750
C12 C15 1.389627
C12 C21 1.388904
C13 C23 1.499956
C13 C20 1.390973
C13 C19 1.384352
C14 C15 1.386167
C14 C24 1.498149
C14 C16 1.389335
C15 H25 1.082190
C16 C22 1.385174
C17 C19 1.387299
C18 H26 1.082377
C18 C20 1.380275
C19 H27 1.080633
C20 H28 1.081603
C21 C22 1.379334
C21 H29 1.081339
C22 H30 1.080294

Total SCF energy

Value Units
Total Energy -1728.39118889 Eh
Nuclear Repulsion 2165.38430822 Eh
Electronic Energy -3893.77549711 Eh
One Electron Energy -6679.65801042 Eh
Two Electron Energy 2785.88251331 Eh
Potential Energy -3451.63221623 Eh
Kinetic Energy 1723.24102734 Eh
Virial Ratio 2.00298865
Dispersion correction -0.014996316 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.28972 -20.98434 -0.69462
y 0.29860 -0.72788 -0.42928
z -5.87991 4.83779 -1.04212
μ [Debye] 3.36517

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.39118889 Eh
Final Single Point Energy -1728.40618521
Nuclear Repulsion 2165.38430822 Eh
Dispersion correction -0.014996316 Eh

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