GENERAL INFO

Title: Flumethrin_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412264
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
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 1.745356
Cl2 C26 1.731141
F3 C29 1.336098
O4 C14 1.346090
O4 C16 1.417898
O5 C14 1.204582
O6 C27 1.364064
O6 C30 1.375927
N7 C21 1.150191
C8 C10 1.517003
C8 C9 1.505956
C8 C12 1.509228
C8 C11 1.508094
C9 C10 1.511683
C9 H36 1.083805
C9 C13 1.465771
C10 C14 1.470875
C10 H37 1.084570
C11 H40 1.088884
C11 H39 1.091117
C11 H38 1.091291
C12 H41 1.088374
C12 H42 1.091926
C12 H43 1.091116
C13 H44 1.084348
C13 C15 1.333924
C15 C17 1.471534
C16 H45 1.094925
C16 C21 1.463553
C16 C18 1.511619
C17 C20 1.394923
C17 C19 1.396245
C18 C25 1.385366
C18 C24 1.390237
C19 C22 1.384428
C19 H46 1.081985
C20 H47 1.081605
C20 C23 1.384947
C22 C26 1.385761
C22 H49 1.081381
C23 C26 1.385446
C23 H50 1.081428
C24 H48 1.083205
C24 C27 1.382402
C25 H51 1.082067
C25 C28 1.387173
C27 C29 1.391527
C28 C29 1.376464
C28 H52 1.081818
C30 C32 1.388384
C30 C31 1.387766
C31 H53 1.083267
C31 C33 1.389534
C32 C34 1.386219
C32 H54 1.082723
C33 C35 1.387385
C33 H55 1.082093
C34 H56 1.082147
C34 C35 1.389243
C35 H57 1.081670

Solvation input

CPCM Dielectric -0.04517028Eh

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 -2380.99870053 Eh
Nuclear Repulsion 3698.71440939 Eh
Electronic Energy -6079.71310992 Eh
One Electron Energy -10616.37296505 Eh
Two Electron Energy 4536.65985513 Eh
Potential Energy -4754.47086421 Eh
Kinetic Energy 2373.47216369 Eh
Virial Ratio 2.00317111
Dispersion correction -0.031165120 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.45113 10.11449 0.66336
y -25.76508 24.90876 -0.85632
z -1.14254 0.61188 -0.53066
μ [Debye] 3.06593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.99870053 Eh
Final Single Point Energy -2381.02986565
CPCM Dielectric -0.04517028 Eh
Nuclear Repulsion 3698.71440939 Eh
Dispersion correction -0.031165120 Eh

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