GENERAL INFO

Title: Flumethrin_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419088
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 1.745609
Cl2 C26 1.730901
F3 C29 1.335646
O4 C14 1.341144
O4 C16 1.420845
O5 C14 1.206985
O6 C27 1.365803
O6 C30 1.377096
N7 C21 1.149759
C8 C9 1.500626
C8 C10 1.512336
C8 C12 1.510198
C8 C11 1.510634
C9 H36 1.082931
C9 C10 1.528577
C9 C13 1.464409
C10 H37 1.083964
C10 C14 1.470120
C11 H40 1.090996
C11 H38 1.088973
C11 H39 1.091192
C12 H42 1.091181
C12 H43 1.086795
C12 H41 1.091178
C13 C15 1.335226
C13 H44 1.083964
C15 C17 1.471039
C16 H45 1.094357
C16 C18 1.510533
C16 C21 1.463386
C17 C19 1.394212
C17 C20 1.397245
C18 C24 1.392191
C18 C25 1.384976
C19 H46 1.081604
C19 C22 1.385329
C20 H47 1.081801
C20 C23 1.383383
C22 H49 1.081489
C22 C26 1.384426
C23 H50 1.081399
C23 C26 1.386307
C24 C27 1.380505
C24 H48 1.083866
C25 C28 1.388268
C25 H51 1.082023
C27 C29 1.391245
C28 C29 1.376431
C28 H52 1.081809
C30 C32 1.387903
C30 C31 1.388263
C31 C33 1.388642
C31 H53 1.082769
C32 C34 1.387199
C32 H54 1.082699
C33 C35 1.387352
C33 H55 1.082043
C34 H56 1.082116
C34 C35 1.388693
C35 H57 1.081583

Solvation input

CPCM Dielectric -0.04439161Eh

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 -2380.99527368 Eh
Nuclear Repulsion 4046.40431847 Eh
Electronic Energy -6427.39959215 Eh
One Electron Energy -11312.11404242 Eh
Two Electron Energy 4884.71445027 Eh
Potential Energy -4754.48077770 Eh
Kinetic Energy 2373.48550402 Eh
Virial Ratio 2.00316403
Dispersion correction -0.038006078 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.86426 7.42847 0.56421
y 23.26601 -21.91493 1.35108
z -7.40580 5.70354 -1.70226
μ [Debye] 5.70712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.99527368 Eh
Final Single Point Energy -2381.03327976
CPCM Dielectric -0.04439161 Eh
Nuclear Repulsion 4046.40431847 Eh
Dispersion correction -0.038006078 Eh

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