GENERAL INFO

Title: Cyflumetofen_CONF219_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347564
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 1.344602
F2 C27 1.332188
F3 C27 1.337374
O4 C28 1.440951
O4 C21 1.308680
O5 C20 1.195936
O6 C21 1.197761
O7 C32 1.405712
O7 C31 1.402071
N8 C23 1.148588
C9 C10 1.523394
C9 C11 1.527600
C9 C13 1.533591
C9 C12 1.533696
C10 C17 1.390256
C10 C16 1.397191
C11 H35 1.091934
C11 H34 1.091371
C11 H33 1.091721
C12 H37 1.091876
C12 H38 1.092252
C12 H36 1.091270
C13 H40 1.091810
C13 H39 1.092145
C13 H41 1.091019
C14 C23 1.459655
C14 C21 1.545215
C14 C20 1.558121
C14 C15 1.526540
C15 C18 1.394070
C15 C19 1.385506
C16 C18 1.382517
C16 H42 1.082905
C17 H43 1.081074
C17 C19 1.389541
C18 H44 1.081424
C19 H45 1.082428
C20 C22 1.498808
C22 C25 1.388748
C22 C24 1.397643
C24 C26 1.387169
C24 C27 1.500108
C25 C29 1.386848
C25 H46 1.081740
C26 H47 1.081309
C26 C30 1.386827
C28 H49 1.088757
C28 C31 1.505946
C28 H48 1.090457
C29 C30 1.383985
C29 H50 1.081825
C30 H51 1.081531
C31 H53 1.099578
C31 H52 1.098995
C32 H56 1.096555
C32 H55 1.089915
C32 H54 1.096778

Solvation input

CPCM Dielectric -0.03772218Eh

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 -1584.35836890 Eh
Nuclear Repulsion 3438.87640275 Eh
Electronic Energy -5023.23477166 Eh
One Electron Energy -9009.39365002 Eh
Two Electron Energy 3986.15887836 Eh
Potential Energy -3162.24580545 Eh
Kinetic Energy 1577.88743655 Eh
Virial Ratio 2.00410101
Dispersion correction -0.033673655 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 46.89743 -46.47985 0.41758
y -25.06175 22.99839 -2.06336
z -27.61254 27.06126 -0.55128
μ [Debye] 5.53141

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.3583689 Eh
Final Single Point Energy -1584.39204256
CPCM Dielectric -0.03772218 Eh
Nuclear Repulsion 3438.87640275 Eh
Dispersion correction -0.033673655 Eh

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