GENERAL INFO

Title: Flumethrin_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460098
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 1.745109
Cl2 C26 1.730573
F3 C29 1.336398
O4 C16 1.419467
O4 C14 1.346476
O5 C14 1.205393
O6 C27 1.362108
O6 C30 1.377385
N7 C21 1.149966
C8 C9 1.499930
C8 C10 1.515993
C8 C11 1.509469
C8 C12 1.509582
C9 H36 1.083940
C9 C13 1.465784
C9 C10 1.520509
C10 H37 1.083734
C10 C14 1.469255
C11 H39 1.091372
C11 H40 1.091369
C11 H38 1.089074
C12 H41 1.091179
C12 H42 1.087331
C12 H43 1.090846
C13 C15 1.333745
C13 H44 1.084410
C15 C17 1.470833
C16 C21 1.463967
C16 H45 1.095220
C16 C18 1.510356
C17 C20 1.395722
C17 C19 1.394905
C18 C25 1.386047
C18 C24 1.389302
C19 H46 1.081618
C19 C22 1.384613
C20 C23 1.384699
C20 H47 1.081961
C22 H49 1.081367
C22 C26 1.385702
C23 C26 1.385538
C23 H50 1.081354
C24 H48 1.083727
C24 C27 1.384638
C25 H51 1.082085
C25 C28 1.386984
C27 C29 1.389242
C28 H52 1.081854
C28 C29 1.377771
C30 C31 1.388365
C30 C32 1.386179
C31 C33 1.387585
C31 H53 1.083020
C32 C34 1.388087
C32 H54 1.082388
C33 C35 1.388609
C33 H55 1.082233
C34 C35 1.387905
C34 H56 1.081914
C35 H57 1.081672

Solvation input

CPCM Dielectric -0.04505159Eh

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 -2380.99862453 Eh
Nuclear Repulsion 3726.14787704 Eh
Electronic Energy -6107.14650157 Eh
One Electron Energy -10670.84253277 Eh
Two Electron Energy 4563.69603121 Eh
Potential Energy -4754.48049865 Eh
Kinetic Energy 2373.48187412 Eh
Virial Ratio 2.00316697
Dispersion correction -0.031470962 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.05838 6.07502 1.01665
y -16.60406 16.45539 -0.14867
z -18.68754 17.36172 -1.32582
μ [Debye] 4.26346

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.99862453 Eh
Final Single Point Energy -2381.03009549
CPCM Dielectric -0.04505159 Eh
Nuclear Repulsion 3726.14787704 Eh
Dispersion correction -0.031470962 Eh

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