GENERAL INFO

Title: Flumethrin_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460095
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 1.747429
Cl2 C26 1.730476
F3 C29 1.334943
O4 C14 1.341551
O4 C16 1.417447
O5 C14 1.206703
O6 C30 1.376251
O6 C27 1.363713
N7 C21 1.150137
C8 C12 1.509710
C8 C10 1.515598
C8 C11 1.509787
C8 C9 1.500059
C9 C13 1.465000
C9 C10 1.524595
C9 H36 1.082796
C10 H37 1.084115
C10 C14 1.472396
C11 H38 1.091228
C11 H39 1.091021
C11 H40 1.088969
C12 H42 1.087178
C12 H41 1.091193
C12 H43 1.091248
C13 C15 1.335902
C13 H44 1.083547
C15 C17 1.471044
C16 C18 1.512610
C16 C21 1.463565
C16 H45 1.095089
C17 C20 1.397970
C17 C19 1.394920
C18 C25 1.387067
C18 C24 1.387403
C19 C22 1.385033
C19 H46 1.080612
C20 H47 1.081517
C20 C23 1.383585
C22 C26 1.384145
C22 H49 1.081353
C23 H50 1.081412
C23 C26 1.386312
C24 C27 1.383422
C24 H48 1.083824
C25 C28 1.386181
C25 H51 1.082181
C27 C29 1.387188
C28 C29 1.379370
C28 H52 1.081708
C30 C32 1.389635
C30 C31 1.388992
C31 H53 1.081822
C31 C33 1.390302
C32 C34 1.385435
C32 H54 1.082580
C33 C35 1.386118
C33 H55 1.082374
C34 C35 1.389059
C34 H56 1.081832
C35 H57 1.081651

Solvation input

CPCM Dielectric -0.04521802Eh

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 -2380.99379648 Eh
Nuclear Repulsion 4062.40417839 Eh
Electronic Energy -6443.39797487 Eh
One Electron Energy -11343.91543131 Eh
Two Electron Energy 4900.51745645 Eh
Potential Energy -4754.47636915 Eh
Kinetic Energy 2373.48257267 Eh
Virial Ratio 2.00316464
Dispersion correction -0.039517045 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.65512 6.99304 0.33792
y 26.17339 -24.37322 1.80017
z -14.39235 12.58674 -1.80561
μ [Debye] 6.53743

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.99379648 Eh
Final Single Point Energy -2381.03331353
CPCM Dielectric -0.04521802 Eh
Nuclear Repulsion 4062.40417839 Eh
Dispersion correction -0.039517045 Eh

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