GENERAL INFO

Title: Cyflumetofen_CONF281_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347556
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H24F3NO4
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
F1 C27 1.337442
F2 C27 1.336067
F3 C27 1.340575
O4 C21 1.309233
O4 C28 1.439969
O5 C20 1.197511
O6 C21 1.198299
O7 C31 1.403071
O7 C32 1.406453
N8 C23 1.148298
C9 C11 1.533286
C9 C12 1.534264
C9 C10 1.522355
C9 C13 1.527483
C10 C16 1.397446
C10 C17 1.389602
C11 H33 1.092211
C11 H35 1.091259
C11 H34 1.091915
C12 H38 1.090957
C12 H36 1.092085
C12 H37 1.091923
C13 H40 1.091230
C13 H39 1.091893
C13 H41 1.091598
C14 C20 1.562321
C14 C23 1.459396
C14 C21 1.545455
C14 C15 1.522809
C15 C19 1.385104
C15 C18 1.394224
C16 C18 1.381446
C16 H42 1.082760
C17 H43 1.081157
C17 C19 1.388841
C18 H44 1.082416
C19 H45 1.082417
C20 C22 1.497230
C22 C24 1.393472
C22 C25 1.392672
C24 C26 1.390478
C24 C27 1.497798
C25 H46 1.081022
C25 C29 1.384441
C26 H47 1.082823
C26 C30 1.383656
C28 H49 1.088912
C28 C31 1.506006
C28 H48 1.090150
C29 H50 1.081902
C29 C30 1.385879
C30 H51 1.081557
C31 H53 1.099201
C31 H52 1.098738
C32 H56 1.089633
C32 H54 1.096546
C32 H55 1.096501

Solvation input

CPCM Dielectric -0.03766561Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1584.35564437 Eh
Nuclear Repulsion 3565.24152287 Eh
Electronic Energy -5149.59716724 Eh
One Electron Energy -9261.16699845 Eh
Two Electron Energy 4111.56983122 Eh
Potential Energy -3162.26928020 Eh
Kinetic Energy 1577.91363584 Eh
Virial Ratio 2.00408261
Dispersion correction -0.036601483 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.02532 -31.41549 1.60983
y -8.37683 8.90383 0.52701
z -43.67413 39.48310 -4.19103
μ [Debye] 11.48994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35564437 Eh
Final Single Point Energy -1584.39224585
CPCM Dielectric -0.03766561 Eh
Nuclear Repulsion 3565.24152287 Eh
Dispersion correction -0.036601483 Eh

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