GENERAL INFO

Title: Flumethrin_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412282
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 1.745099
Cl2 C26 1.730911
F3 C29 1.336191
O4 C14 1.344762
O4 C16 1.419767
O5 C14 1.203277
O6 C27 1.359103
O6 C30 1.371897
N7 C21 1.148309
C8 C12 1.508723
C8 C11 1.509195
C8 C9 1.504116
C8 C10 1.516960
C9 C13 1.467340
C9 H36 1.084065
C9 C10 1.514710
C10 H37 1.084519
C10 C14 1.472590
C11 H38 1.091791
C11 H39 1.091553
C11 H40 1.089272
C12 H43 1.092207
C12 H41 1.091620
C12 H42 1.088068
C13 H44 1.084376
C13 C15 1.334153
C15 C17 1.471998
C16 C18 1.510859
C16 H45 1.095031
C16 C21 1.464878
C17 C20 1.396202
C17 C19 1.395075
C18 C25 1.388943
C18 C24 1.387584
C19 C22 1.384766
C19 H46 1.081761
C20 C23 1.384469
C20 H47 1.082220
C22 H49 1.081718
C22 C26 1.385606
C23 H50 1.081732
C23 C26 1.385704
C24 C27 1.385178
C24 H48 1.083579
C25 H51 1.082405
C25 C28 1.385790
C27 C29 1.389966
C28 H52 1.082260
C28 C29 1.378568
C30 C32 1.387913
C30 C31 1.387849
C31 C33 1.388508
C31 H53 1.083249
C32 C34 1.386193
C32 H54 1.082916
C33 H55 1.082416
C33 C35 1.387443
C34 C35 1.388711
C34 H56 1.082371
C35 H57 1.081914

Solvation input

CPCM Dielectric -0.03801126Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2381.01562258 Eh
Nuclear Repulsion 3608.53423237 Eh
Electronic Energy -5989.54985495 Eh
One Electron Energy -10436.11579618 Eh
Two Electron Energy 4446.56594122 Eh
Potential Energy -4754.49300315 Eh
Kinetic Energy 2373.47738057 Eh
Virial Ratio 2.00317603
Dispersion correction -0.028969537 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.56406 15.25083 0.68678
y -20.29531 19.54163 -0.75368
z 9.18730 -7.70876 1.47854
μ [Debye] 4.56519

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01562258 Eh
Final Single Point Energy -2381.04459212
CPCM Dielectric -0.03801126 Eh
Nuclear Repulsion 3608.53423237 Eh
Dispersion correction -0.028969537 Eh

Report data Creative Commons License
This HTML file Creative Commons License