GENERAL INFO

Title: Cyflumetofen_CONF873_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347461
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 1.337665
F2 C27 1.334942
F3 C27 1.340584
O4 C21 1.310221
O4 C28 1.440772
O5 C20 1.198351
O6 C21 1.197081
O7 C32 1.405891
O7 C31 1.403854
N8 C23 1.148122
C9 C10 1.523473
C9 C12 1.534703
C9 C13 1.527745
C9 C11 1.533441
C10 C16 1.391956
C10 C17 1.395256
C11 H33 1.092110
C11 H35 1.090865
C11 H34 1.091763
C12 H37 1.092035
C12 H38 1.091189
C12 H36 1.092230
C13 H41 1.091589
C13 H40 1.091852
C13 H39 1.091330
C14 C15 1.525108
C14 C23 1.460519
C14 C20 1.567933
C14 C21 1.539886
C15 C19 1.390650
C15 C18 1.388690
C16 H42 1.081118
C16 C18 1.386958
C17 C19 1.384013
C17 H43 1.082725
C18 H44 1.082780
C19 H45 1.081764
C20 C22 1.493402
C22 C24 1.398378
C22 C25 1.391017
C24 C27 1.502607
C24 C26 1.388870
C25 H46 1.081127
C25 C29 1.385219
C26 C30 1.385953
C26 H47 1.081245
C28 H49 1.090893
C28 H48 1.090927
C28 C31 1.502699
C29 H50 1.081860
C29 C30 1.384618
C30 H51 1.081612
C31 H53 1.098784
C31 H52 1.098731
C32 H55 1.096503
C32 H54 1.096542
C32 H56 1.089825

Solvation input

CPCM Dielectric -0.04154518Eh

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 -1584.35690253 Eh
Nuclear Repulsion 3488.74972487 Eh
Electronic Energy -5073.10662740 Eh
One Electron Energy -9107.10111583 Eh
Two Electron Energy 4033.99448843 Eh
Potential Energy -3162.24799279 Eh
Kinetic Energy 1577.89109026 Eh
Virial Ratio 2.00409776
Dispersion correction -0.035061644 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.23402 -37.64042 0.59360
y -9.15285 10.38046 1.22761
z -48.06506 42.46797 -5.59708
μ [Debye] 14.64277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35690253 Eh
Final Single Point Energy -1584.39196418
CPCM Dielectric -0.04154518 Eh
Nuclear Repulsion 3488.74972487 Eh
Dispersion correction -0.035061644 Eh

Report data Creative Commons License
This HTML file Creative Commons License