GENERAL INFO

Title: Cyflumetofen_CONF181_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347569
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 1.336843
F2 C27 1.336614
F3 C27 1.337449
O4 C21 1.310965
O4 C28 1.439141
O5 C20 1.197742
O6 C21 1.198521
O7 C32 1.406061
O7 C31 1.402392
N8 C23 1.148933
C9 C12 1.527371
C9 C13 1.533445
C9 C10 1.523582
C9 C11 1.534041
C10 C16 1.392846
C10 C17 1.394485
C11 H34 1.092211
C11 H35 1.090940
C11 H33 1.091956
C12 H37 1.091347
C12 H36 1.091815
C12 H38 1.091631
C13 H39 1.092186
C13 H40 1.090969
C13 H41 1.091667
C14 C23 1.459425
C14 C21 1.533332
C14 C20 1.562734
C14 C15 1.531137
C15 C18 1.389181
C15 C19 1.389191
C16 C18 1.386342
C16 H42 1.080949
C17 H43 1.082942
C17 C19 1.385234
C18 H44 1.080856
C19 H45 1.082204
C20 C22 1.492925
C22 C24 1.402506
C22 C25 1.391119
C24 C26 1.387370
C24 C27 1.504803
C25 H46 1.081399
C25 C29 1.385635
C26 C30 1.386706
C26 H47 1.080764
C28 H48 1.090285
C28 H49 1.088769
C28 C31 1.506873
C29 H50 1.081420
C29 C30 1.381728
C30 H51 1.081376
C31 H53 1.099378
C31 H52 1.098935
C32 H55 1.089482
C32 H54 1.096662
C32 H56 1.096353

Solvation input

CPCM Dielectric -0.03869866Eh

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 -1584.35698749 Eh
Nuclear Repulsion 3452.30393330 Eh
Electronic Energy -5036.66092080 Eh
One Electron Energy -9036.19520192 Eh
Two Electron Energy 3999.53428113 Eh
Potential Energy -3162.25787284 Eh
Kinetic Energy 1577.90088534 Eh
Virial Ratio 2.00409158
Dispersion correction -0.034395334 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 50.71954 -50.96990 -0.25035
y -25.85598 23.77650 -2.07948
z -25.85867 23.81268 -2.04600
μ [Debye] 7.44231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35698749 Eh
Final Single Point Energy -1584.39138283
CPCM Dielectric -0.03869866 Eh
Nuclear Repulsion 3452.3039333 Eh
Dispersion correction -0.034395334 Eh

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