GENERAL INFO

Title: Cyflumetofen_CONF196_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347568
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 1.336658
F2 C27 1.337296
F3 C27 1.337761
O4 C21 1.311682
O4 C28 1.437957
O5 C20 1.197944
O6 C21 1.198253
O7 C32 1.405869
O7 C31 1.402039
N8 C23 1.149023
C9 C12 1.534251
C9 C13 1.533458
C9 C10 1.523817
C9 C11 1.527624
C10 C16 1.398100
C10 C17 1.389559
C11 H33 1.091763
C11 H35 1.091707
C11 H34 1.091390
C12 H38 1.092225
C12 H36 1.090949
C12 H37 1.091957
C13 H39 1.092165
C13 H40 1.091785
C13 H41 1.091157
C14 C21 1.533100
C14 C23 1.458932
C14 C20 1.562059
C14 C15 1.531750
C15 C18 1.393713
C15 C19 1.385160
C16 C18 1.381271
C16 H42 1.082857
C17 H43 1.081134
C17 C19 1.390686
C18 H44 1.080458
C19 H45 1.082246
C20 C22 1.493981
C22 C24 1.402611
C22 C25 1.391140
C24 C26 1.387086
C24 C27 1.504003
C25 C29 1.386163
C25 H46 1.081660
C26 C30 1.386729
C26 H47 1.080849
C28 C31 1.507284
C28 H48 1.090437
C28 H49 1.088741
C29 C30 1.381930
C29 H50 1.081517
C30 H51 1.081471
C31 H53 1.099241
C31 H52 1.098871
C32 H55 1.089325
C32 H54 1.096595
C32 H56 1.096349

Solvation input

CPCM Dielectric -0.03858419Eh

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 -1584.35715329 Eh
Nuclear Repulsion 3455.32919950 Eh
Electronic Energy -5039.68635279 Eh
One Electron Energy -9042.25106292 Eh
Two Electron Energy 4002.56471013 Eh
Potential Energy -3162.24978259 Eh
Kinetic Energy 1577.89262931 Eh
Virial Ratio 2.00409694
Dispersion correction -0.034464901 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 50.36286 -50.62052 -0.25766
y -25.46026 23.41277 -2.04749
z -24.35989 22.41379 -1.94610
μ [Debye] 7.20990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35715329 Eh
Final Single Point Energy -1584.39161819
CPCM Dielectric -0.03858419 Eh
Nuclear Repulsion 3455.3291995 Eh
Dispersion correction -0.034464901 Eh

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