GENERAL INFO

Title: Flupyradifurone_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352866
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H11ClF2N2O2
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 C19 1.725799
F2 C14 1.351220
F3 C14 1.359509
O4 C11 1.398869
O4 C15 1.369556
O5 C15 1.192428
N6 C10 1.439983
N6 C9 1.354292
N6 C8 1.444602
N7 C19 1.309344
N7 C17 1.323926
C8 C12 1.510427
C8 H21 1.090924
C8 H20 1.091764
C9 C13 1.345511
C9 C11 1.507349
C10 H22 1.093314
C10 C14 1.514155
C10 H23 1.093218
C11 H24 1.095557
C11 H25 1.095519
C12 C17 1.388378
C12 C16 1.390816
C13 C15 1.456396
C13 H26 1.076906
C14 H27 1.094384
C16 C18 1.382426
C16 H28 1.083587
C17 H29 1.086076
C18 H30 1.080328
C18 C19 1.388775

Total SCF energy

Value Units
Total Energy -1383.84705832 Eh
Nuclear Repulsion 1547.86490413 Eh
Electronic Energy -2931.71196245 Eh
One Electron Energy -4973.40432323 Eh
Two Electron Energy 2041.69236078 Eh
Potential Energy -2763.48855982 Eh
Kinetic Energy 1379.64150150 Eh
Virial Ratio 2.00304830
Dispersion correction -0.014725296 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.33357 7.82717 1.49360
y 1.26838 0.21430 1.48268
z 0.67421 -0.77050 -0.09628
μ [Debye] 5.35495

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84705832 Eh
Final Single Point Energy -1383.86178362
Nuclear Repulsion 1547.86490413 Eh
Dispersion correction -0.014725296 Eh

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