GENERAL INFO

Title: Flumethrin_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460067
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 1.747803
Cl2 C26 1.730838
F3 C29 1.335755
O4 C16 1.419349
O4 C14 1.337535
O5 C14 1.204614
O6 C30 1.374238
O6 C27 1.355757
N7 C21 1.148628
C8 C10 1.515893
C8 C9 1.504832
C8 C11 1.509161
C8 C12 1.509720
C9 C10 1.517257
C9 C13 1.466051
C9 H36 1.082902
C10 H37 1.084540
C10 C14 1.476396
C11 H38 1.089406
C11 H40 1.091519
C11 H39 1.091686
C12 H43 1.091894
C12 H42 1.088392
C12 H41 1.091582
C13 H44 1.084534
C13 C15 1.334060
C15 C17 1.471410
C16 C18 1.505981
C16 H45 1.094318
C16 C21 1.469764
C17 C19 1.395078
C17 C20 1.395566
C18 C25 1.384936
C18 C24 1.390853
C19 C22 1.384126
C19 H46 1.081789
C20 C23 1.385169
C20 H47 1.082338
C22 C26 1.385816
C22 H49 1.081614
C23 H50 1.081660
C23 C26 1.385573
C24 C27 1.382907
C24 H48 1.083805
C25 H51 1.082138
C25 C28 1.388893
C27 C29 1.392227
C28 H52 1.082211
C28 C29 1.376300
C30 C31 1.385607
C30 C32 1.389526
C31 H53 1.082777
C31 C33 1.388359
C32 H54 1.082889
C32 C34 1.386981
C33 H55 1.082303
C33 C35 1.387455
C34 C35 1.389014
C34 H56 1.082403
C35 H57 1.081936

Solvation input

CPCM Dielectric -0.03947898Eh

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 -2381.01312634 Eh
Nuclear Repulsion 3871.41307675 Eh
Electronic Energy -6252.42620309 Eh
One Electron Energy -10961.22017385 Eh
Two Electron Energy 4708.79397076 Eh
Potential Energy -4754.49583301 Eh
Kinetic Energy 2373.48270668 Eh
Virial Ratio 2.00317273
Dispersion correction -0.033743107 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.79526 11.30877 1.51351
y 16.95502 -16.70448 0.25054
z 21.80088 -21.89364 -0.09277
μ [Debye] 3.90651

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01312634 Eh
Final Single Point Energy -2381.04686944
CPCM Dielectric -0.03947898 Eh
Nuclear Repulsion 3871.41307675 Eh
Dispersion correction -0.033743107 Eh

Report data Creative Commons License
This HTML file Creative Commons License