GENERAL INFO

Title: florpyrauxifen_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377857
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H8Cl2F2N2O3
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 C18 1.720115
Cl2 C20 1.719298
F3 C12 1.332680
F4 C13 1.337921
O5 C16 1.346510
O5 C22 1.417726
O6 C21 1.327936
O6 H30 0.966148
O7 C21 1.198828
N8 C11 1.325572
N8 C17 1.321036
N9 C15 1.352223
N9 H26 1.003631
N9 H25 1.002926
C10 C14 1.392807
C10 C12 1.384532
C10 C11 1.475587
C11 C13 1.379371
C12 C16 1.391385
C13 C15 1.394635
C14 C19 1.380875
C14 H23 1.081101
C15 C18 1.402871
C16 C20 1.390429
C17 C21 1.497905
C17 C18 1.391776
C19 H24 1.080533
C19 C20 1.387282
C22 H28 1.093608
C22 H27 1.093819
C22 H29 1.088199

Total SCF energy

Value Units
Total Energy -1955.59098991 Eh
Nuclear Repulsion 2073.46705888 Eh
Electronic Energy -4029.05804879 Eh
One Electron Energy -6812.88700046 Eh
Two Electron Energy 2783.82895167 Eh
Potential Energy -3906.01390293 Eh
Kinetic Energy 1950.42291302 Eh
Virial Ratio 2.00264972
Dispersion correction -0.014030088 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.17738 6.23904 0.06167
y -2.33088 1.29875 -1.03213
z 2.06129 -1.20850 0.85279
μ [Debye] 3.40672

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1955.59098991 Eh
Final Single Point Energy -1955.60502
Nuclear Repulsion 2073.46705888 Eh
Dispersion correction -0.014030088 Eh

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