GENERAL INFO

Title: Flumethrin_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460103
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 1.747618
Cl2 C26 1.730695
F3 C29 1.334603
O4 C14 1.342531
O4 C16 1.417946
O5 C14 1.206512
O6 C30 1.377006
O6 C27 1.365726
N7 C21 1.149897
C8 C12 1.509765
C8 C10 1.515029
C8 C11 1.509954
C8 C9 1.500524
C9 C13 1.464723
C9 C10 1.524817
C9 H36 1.082675
C10 H37 1.084069
C10 C14 1.472295
C11 H40 1.091156
C11 H38 1.090985
C11 H39 1.088966
C12 H41 1.087168
C12 H43 1.091216
C12 H42 1.091252
C13 C15 1.336227
C13 H44 1.083666
C15 C17 1.471061
C16 C18 1.513220
C16 C21 1.463153
C16 H45 1.095080
C17 C20 1.397670
C17 C19 1.395046
C18 C25 1.386951
C18 C24 1.387180
C19 C22 1.384991
C19 H46 1.080753
C20 H47 1.081603
C20 C23 1.383721
C22 C26 1.384288
C22 H49 1.081372
C23 H50 1.081371
C23 C26 1.386230
C24 C27 1.382982
C24 H48 1.083706
C25 C28 1.386119
C25 H51 1.082162
C27 C29 1.386410
C28 C29 1.379612
C28 H52 1.081612
C30 C32 1.389477
C30 C31 1.389561
C31 H53 1.081611
C31 C33 1.389991
C32 C34 1.385640
C32 H54 1.082503
C33 C35 1.386332
C33 H55 1.082253
C34 C35 1.388984
C34 H56 1.081762
C35 H57 1.081567

Solvation input

CPCM Dielectric -0.04486373Eh

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 -2380.99344558 Eh
Nuclear Repulsion 4081.01018451 Eh
Electronic Energy -6462.00363008 Eh
One Electron Energy -11381.13457965 Eh
Two Electron Energy 4919.13094956 Eh
Potential Energy -4754.47610815 Eh
Kinetic Energy 2373.48266257 Eh
Virial Ratio 2.00316446
Dispersion correction -0.040104561 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.82392 7.11783 0.29391
y 26.00729 -24.33893 1.66837
z -15.65363 13.77244 -1.88119
μ [Debye] 6.43467

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.99344558 Eh
Final Single Point Energy -2381.03355014
CPCM Dielectric -0.04486373 Eh
Nuclear Repulsion 4081.01018451 Eh
Dispersion correction -0.040104561 Eh

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