GENERAL INFO

Title: Flumethrin_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412272
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 1.744358
Cl2 C26 1.730818
F3 C29 1.336532
O4 C16 1.413103
O4 C14 1.350875
O5 C14 1.204817
O6 C27 1.363077
O6 C30 1.376944
N7 C21 1.150478
C8 C12 1.507247
C8 C10 1.519551
C8 C9 1.500599
C8 C11 1.508516
C9 H36 1.085230
C9 C13 1.470055
C9 C10 1.512970
C10 C14 1.467724
C10 H37 1.084362
C11 H38 1.091020
C11 H40 1.091148
C11 H39 1.088869
C12 H42 1.086525
C12 H41 1.090213
C12 H43 1.090584
C13 H44 1.084592
C13 C15 1.332529
C15 C17 1.469546
C16 H45 1.093125
C16 C21 1.468809
C16 C18 1.517350
C17 C20 1.394669
C17 C19 1.396685
C18 C25 1.389742
C18 C24 1.386340
C19 H46 1.082066
C19 C22 1.384421
C20 C23 1.385030
C20 H47 1.081806
C22 H49 1.081475
C22 C26 1.385725
C23 H50 1.081521
C23 C26 1.385611
C24 C27 1.385447
C24 H48 1.082852
C25 C28 1.385869
C25 H51 1.082667
C27 C29 1.385075
C28 C29 1.378543
C28 H52 1.081976
C30 C31 1.389225
C30 C32 1.387085
C31 H53 1.082254
C31 C33 1.387681
C32 C34 1.387881
C32 H54 1.082637
C33 C35 1.388105
C33 H55 1.081622
C34 C35 1.387803
C34 H56 1.082376
C35 H57 1.081703

Solvation input

CPCM Dielectric -0.04489409Eh

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 -2380.99703415 Eh
Nuclear Repulsion 3950.66174000 Eh
Electronic Energy -6331.65877416 Eh
One Electron Energy -11120.51071094 Eh
Two Electron Energy 4788.85193678 Eh
Potential Energy -4754.48430409 Eh
Kinetic Energy 2373.48726994 Eh
Virial Ratio 2.00316402
Dispersion correction -0.036539707 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.85766 9.60447 0.74680
y 20.91226 -19.92740 0.98486
z -0.34694 -1.85473 -2.20167
μ [Debye] 6.41773

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.99703415 Eh
Final Single Point Energy -2381.03357386
CPCM Dielectric -0.04489409 Eh
Nuclear Repulsion 3950.66174 Eh
Dispersion correction -0.036539707 Eh

Report data Creative Commons License
This HTML file Creative Commons License