GENERAL INFO

Title: Cyflumetofen_CONF176_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347442
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 1.338571
F2 C27 1.337706
F3 C27 1.335521
O4 C21 1.310322
O4 C28 1.440410
O5 C20 1.201443
O6 C21 1.197021
O7 C31 1.407419
O7 C32 1.412009
N8 C23 1.150096
C9 C12 1.533767
C9 C10 1.522783
C9 C13 1.533161
C9 C11 1.527013
C10 C17 1.397549
C10 C16 1.390296
C11 H34 1.091420
C11 H35 1.091121
C11 H33 1.091487
C12 H38 1.090801
C12 H37 1.091857
C12 H36 1.091541
C13 H41 1.090587
C13 H39 1.091797
C13 H40 1.091488
C14 C15 1.523269
C14 C21 1.549520
C14 C23 1.459468
C14 C20 1.556814
C15 C18 1.386435
C15 C19 1.393820
C16 H42 1.081103
C16 C18 1.390090
C17 H43 1.082664
C17 C19 1.381587
C18 H44 1.082432
C19 H45 1.081188
C20 C22 1.487887
C22 C25 1.390859
C22 C24 1.402671
C24 C26 1.386781
C24 C27 1.505024
C25 C29 1.385774
C25 H46 1.081730
C26 H47 1.080655
C26 C30 1.387702
C28 C31 1.512374
C28 H48 1.089834
C28 H49 1.088805
C29 H50 1.081097
C29 C30 1.382803
C30 H51 1.081213
C31 H52 1.092299
C31 H53 1.097550
C32 H56 1.093486
C32 H55 1.094877
C32 H54 1.089050

Solvation input

CPCM Dielectric -0.04432817Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1584.34714293 Eh
Nuclear Repulsion 3389.79056020 Eh
Electronic Energy -4974.13770313 Eh
One Electron Energy -8911.09803362 Eh
Two Electron Energy 3936.96033049 Eh
Potential Energy -3162.23403169 Eh
Kinetic Energy 1577.88688877 Eh
Virial Ratio 2.00409424
Dispersion correction -0.031765355 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 57.49096 -56.64550 0.84546
y -21.09653 21.51864 0.42211
z -4.86965 5.86510 0.99544
μ [Debye] 3.48875

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.34714293 Eh
Final Single Point Energy -1584.37890828
CPCM Dielectric -0.04432817 Eh
Nuclear Repulsion 3389.7905602 Eh
Dispersion correction -0.031765355 Eh

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