GENERAL INFO

Title: Cyflumetofen_CONF425_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347532
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 1.338452
F2 C27 1.335774
F3 C27 1.338626
O4 C21 1.310397
O4 C28 1.440287
O5 C20 1.195177
O6 C21 1.197216
O7 C31 1.401693
O7 C32 1.405645
N8 C23 1.148643
C9 C10 1.523416
C9 C13 1.527579
C9 C12 1.533733
C9 C11 1.533758
C10 C16 1.390392
C10 C17 1.397164
C11 H35 1.091822
C11 H34 1.092214
C11 H33 1.091240
C12 H36 1.091879
C12 H38 1.092164
C12 H37 1.090868
C13 H41 1.091854
C13 H39 1.091350
C13 H40 1.091719
C14 C21 1.550083
C14 C23 1.459902
C14 C20 1.555918
C14 C15 1.526251
C15 C19 1.393145
C15 C18 1.385148
C16 H42 1.081107
C16 C18 1.389351
C17 C19 1.382812
C17 H43 1.083147
C18 H44 1.082582
C19 H45 1.081187
C20 C22 1.498945
C22 C25 1.391673
C22 C24 1.392893
C24 C27 1.498673
C24 C26 1.390526
C25 C29 1.384711
C25 H46 1.082390
C26 H47 1.082613
C26 C30 1.383827
C28 H49 1.088589
C28 H48 1.090512
C28 C31 1.506384
C29 C30 1.386202
C29 H50 1.081786
C30 H51 1.081529
C31 H53 1.099457
C31 H52 1.098863
C32 H55 1.096573
C32 H54 1.089802
C32 H56 1.096704

Solvation input

CPCM Dielectric -0.03801773Eh

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 -1584.35624104 Eh
Nuclear Repulsion 3454.75434314 Eh
Electronic Energy -5039.11058418 Eh
One Electron Energy -9040.97312974 Eh
Two Electron Energy 4001.86254556 Eh
Potential Energy -3162.25400293 Eh
Kinetic Energy 1577.89776189 Eh
Virial Ratio 2.00409309
Dispersion correction -0.034107387 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 44.23773 -43.53342 0.70431
y -19.32656 17.81764 -1.50893
z -30.74744 30.10174 -0.64570
μ [Debye] 4.53968

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35624104 Eh
Final Single Point Energy -1584.39034843
CPCM Dielectric -0.03801773 Eh
Nuclear Repulsion 3454.75434314 Eh
Dispersion correction -0.034107387 Eh

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