GENERAL INFO

Title: Flumethrin_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419102
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 1.746942
Cl2 C26 1.730110
F3 C29 1.335103
O4 C14 1.343082
O4 C16 1.415091
O5 C14 1.203949
O6 C30 1.370463
O6 C27 1.358606
N7 C21 1.148441
C8 C10 1.514905
C8 C12 1.509674
C8 C9 1.501626
C8 C11 1.509729
C9 C13 1.464519
C9 H36 1.082662
C9 C10 1.521838
C10 H37 1.084222
C10 C14 1.473826
C11 H39 1.091646
C11 H40 1.091406
C11 H38 1.089293
C12 H43 1.091537
C12 H41 1.087948
C12 H42 1.091744
C13 C15 1.335752
C13 H44 1.083544
C15 C17 1.470874
C16 C21 1.464316
C16 C18 1.514603
C16 H45 1.095462
C17 C20 1.398047
C17 C19 1.394923
C18 C25 1.387775
C18 C24 1.387499
C19 C22 1.385111
C19 H46 1.080873
C20 H47 1.081803
C20 C23 1.383078
C22 C26 1.384087
C22 H49 1.081673
C23 H50 1.081684
C23 C26 1.386457
C24 C27 1.385527
C24 H48 1.083463
C25 C28 1.385592
C25 H51 1.082703
C27 C29 1.387860
C28 C29 1.379190
C28 H52 1.082166
C30 C31 1.389881
C30 C32 1.389122
C31 C33 1.385693
C31 H53 1.083072
C32 H54 1.082294
C32 C34 1.389801
C33 C35 1.388902
C33 H55 1.082296
C34 C35 1.386462
C34 H56 1.082529
C35 H57 1.082079

Solvation input

CPCM Dielectric -0.03857431Eh

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 -2381.01110282 Eh
Nuclear Repulsion 4027.93593875 Eh
Electronic Energy -6408.94704157 Eh
One Electron Energy -11274.88751825 Eh
Two Electron Energy 4865.94047668 Eh
Potential Energy -4754.49299555 Eh
Kinetic Energy 2373.48189273 Eh
Virial Ratio 2.00317222
Dispersion correction -0.037936269 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.54960 6.97251 0.42291
y 25.96236 -24.31443 1.64793
z -14.09107 12.38621 -1.70486
μ [Debye] 6.12203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01110282 Eh
Final Single Point Energy -2381.04903909
CPCM Dielectric -0.03857431 Eh
Nuclear Repulsion 4027.93593875 Eh
Dispersion correction -0.037936269 Eh

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