GENERAL INFO

Title: Flumethrin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460100
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 1.746876
Cl2 C26 1.730580
F3 C29 1.334917
O4 C14 1.341593
O4 C16 1.417563
O5 C14 1.206759
O6 C30 1.375983
O6 C27 1.363887
N7 C21 1.150198
C8 C10 1.515658
C8 C12 1.509670
C8 C11 1.509732
C8 C9 1.500244
C9 C13 1.464865
C9 H36 1.082783
C9 C10 1.524202
C10 H37 1.084156
C10 C14 1.472459
C11 H39 1.091275
C11 H40 1.090986
C11 H38 1.088962
C12 H43 1.091214
C12 H41 1.087234
C12 H42 1.091277
C13 C15 1.335799
C13 H44 1.083616
C15 C17 1.470866
C16 C21 1.463739
C16 C18 1.512279
C16 H45 1.095085
C17 C19 1.397815
C17 C20 1.394865
C18 C25 1.387057
C18 C24 1.387421
C19 H46 1.081563
C19 C22 1.383634
C20 C23 1.385045
C20 H47 1.080737
C22 H49 1.081422
C22 C26 1.386222
C23 C26 1.384260
C23 H50 1.081340
C24 C27 1.383282
C24 H48 1.084036
C25 C28 1.386285
C25 H51 1.082326
C27 C29 1.387079
C28 C29 1.379394
C28 H52 1.081841
C30 C31 1.389728
C30 C32 1.389017
C31 C33 1.385510
C31 H53 1.082650
C32 H54 1.081809
C32 C34 1.390208
C33 C35 1.389239
C33 H55 1.081909
C34 C35 1.386104
C34 H56 1.082319
C35 H57 1.081640

Solvation input

CPCM Dielectric -0.04531419Eh

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 -2380.99397628 Eh
Nuclear Repulsion 4057.60047286 Eh
Electronic Energy -6438.59444914 Eh
One Electron Energy -11334.32031444 Eh
Two Electron Energy 4895.72586530 Eh
Potential Energy -4754.47644940 Eh
Kinetic Energy 2373.48247312 Eh
Virial Ratio 2.00316476
Dispersion correction -0.039312979 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.63828 6.97378 0.33550
y 26.26571 -24.44052 1.82519
z -13.72629 11.94785 -1.77844
μ [Debye] 6.53334

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.99397628 Eh
Final Single Point Energy -2381.03328926
CPCM Dielectric -0.04531419 Eh
Nuclear Repulsion 4057.60047286 Eh
Dispersion correction -0.039312979 Eh

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