GENERAL INFO

Title: Flumethrin_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460097
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C28H22Cl2FNO3
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 C15 1.748249
Cl2 C26 1.730867
F3 C29 1.336049
O4 C16 1.420576
O4 C14 1.336534
O5 C14 1.207485
O6 C30 1.378812
O6 C27 1.359793
N7 C21 1.150367
C8 C9 1.504415
C8 C10 1.516694
C8 C11 1.508912
C8 C12 1.510035
C9 C10 1.516923
C9 C13 1.465816
C9 H36 1.082975
C10 H37 1.084415
C10 C14 1.474814
C11 H39 1.091241
C11 H40 1.091077
C11 H38 1.089033
C12 H41 1.091326
C12 H43 1.091583
C12 H42 1.088469
C13 H44 1.084562
C13 C15 1.333969
C15 C17 1.471045
C16 C18 1.505100
C16 H45 1.094042
C16 C21 1.468272
C17 C19 1.395182
C17 C20 1.395737
C18 C25 1.384719
C18 C24 1.390414
C19 C22 1.384264
C19 H46 1.081547
C20 C23 1.385136
C20 H47 1.082114
C22 C26 1.385631
C22 H49 1.081381
C23 H50 1.081419
C23 C26 1.385690
C24 C27 1.382131
C24 H48 1.083877
C25 H51 1.081853
C25 C28 1.388821
C27 C29 1.391657
C28 H52 1.081915
C28 C29 1.376557
C30 C31 1.385502
C30 C32 1.389439
C31 H53 1.082615
C31 C33 1.388514
C32 H54 1.082785
C32 C34 1.387170
C33 H55 1.081992
C33 C35 1.387763
C34 C35 1.389038
C34 H56 1.082199
C35 H57 1.081654

Solvation input

CPCM Dielectric -0.04694637Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2380.99732554 Eh
Nuclear Repulsion 3880.93571896 Eh
Electronic Energy -6261.93304450 Eh
One Electron Energy -10980.19251380 Eh
Two Electron Energy 4718.25946930 Eh
Potential Energy -4754.46850772 Eh
Kinetic Energy 2373.47118218 Eh
Virial Ratio 2.00317094
Dispersion correction -0.034217359 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.90626 11.44428 1.53802
y 16.82362 -16.55487 0.26876
z 21.77002 -21.92990 -0.15988
μ [Debye] 3.98933

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.99732554 Eh
Final Single Point Energy -2381.0315429
CPCM Dielectric -0.04694637 Eh
Nuclear Repulsion 3880.93571896 Eh
Dispersion correction -0.034217359 Eh

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