GENERAL INFO

Title: Flumethrin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412269
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 1.746214
Cl2 C26 1.731155
F3 C29 1.335007
O4 C14 1.341931
O4 C16 1.416423
O5 C14 1.206945
O6 C27 1.363980
O6 C30 1.376699
N7 C21 1.149952
C8 C10 1.517488
C8 C12 1.509203
C8 C9 1.495631
C8 C11 1.510075
C9 C13 1.467590
C9 H36 1.083321
C9 C10 1.526906
C10 H37 1.084141
C10 C14 1.471238
C11 H38 1.090908
C11 H40 1.091175
C11 H39 1.089154
C12 H42 1.091181
C12 H43 1.087361
C12 H41 1.091187
C13 H44 1.083264
C13 C15 1.335152
C15 C17 1.472324
C16 C21 1.464047
C16 C18 1.513168
C16 H45 1.095404
C17 C20 1.394479
C17 C19 1.397891
C18 C25 1.387821
C18 C24 1.386657
C19 H46 1.081366
C19 C22 1.382743
C20 C23 1.386155
C20 H47 1.080804
C22 H49 1.081482
C22 C26 1.386764
C23 C26 1.383464
C23 H50 1.081317
C24 C27 1.383924
C24 H48 1.083631
C25 C28 1.385983
C25 H51 1.082440
C27 C29 1.386916
C28 C29 1.379716
C28 H52 1.081947
C30 C31 1.388987
C30 C32 1.388597
C31 H53 1.082567
C31 C33 1.385608
C32 H54 1.082080
C32 C34 1.390323
C33 C35 1.389228
C33 H55 1.082241
C34 C35 1.386126
C34 H56 1.082223
C35 H57 1.081362

Solvation input

CPCM Dielectric -0.04465455Eh

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 -2380.99409149 Eh
Nuclear Repulsion 4060.35553502 Eh
Electronic Energy -6441.34962651 Eh
One Electron Energy -11340.02214318 Eh
Two Electron Energy 4898.67251667 Eh
Potential Energy -4754.46938904 Eh
Kinetic Energy 2373.47529755 Eh
Virial Ratio 2.00316784
Dispersion correction -0.039095638 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.47008 6.91918 0.44910
y 27.71534 -25.70594 2.00940
z -12.26760 10.61940 -1.64820
μ [Debye] 6.70376

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.99409149 Eh
Final Single Point Energy -2381.03318713
CPCM Dielectric -0.04465455 Eh
Nuclear Repulsion 4060.35553502 Eh
Dispersion correction -0.039095638 Eh

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