GENERAL INFO

Title: Cyflumetofen_CONF1000_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347447
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 1.337514
F2 C27 1.344539
F3 C27 1.333670
O4 C21 1.305525
O4 C28 1.443739
O5 C20 1.201226
O6 C21 1.201224
O7 C32 1.411698
O7 C31 1.407772
N8 C23 1.149677
C9 C10 1.523003
C9 C13 1.533797
C9 C11 1.533445
C9 C12 1.527377
C10 C16 1.398003
C10 C17 1.390332
C11 H33 1.090752
C11 H35 1.091722
C11 H34 1.091334
C12 H37 1.091027
C12 H36 1.091438
C12 H38 1.091431
C13 H41 1.091466
C13 H40 1.090967
C13 H39 1.091924
C14 C20 1.554197
C14 C21 1.537164
C14 C15 1.533869
C14 C23 1.461058
C15 C19 1.385192
C15 C18 1.393949
C16 H42 1.082678
C16 C18 1.381510
C17 C19 1.390117
C17 H43 1.080965
C18 H44 1.083551
C19 H45 1.081460
C20 C22 1.496697
C22 C25 1.388977
C22 C24 1.396831
C24 C26 1.387595
C24 C27 1.498917
C25 C29 1.386868
C25 H46 1.080631
C26 C30 1.386265
C26 H47 1.081565
C28 H48 1.091387
C28 H49 1.091035
C28 C31 1.509812
C29 H50 1.081392
C29 C30 1.383850
C30 H51 1.081144
C31 H53 1.098036
C31 H52 1.092400
C32 H56 1.089973
C32 H54 1.094683
C32 H55 1.093314

Solvation input

CPCM Dielectric -0.05195836Eh

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 -1584.34310371 Eh
Nuclear Repulsion 3522.56209215 Eh
Electronic Energy -5106.90519586 Eh
One Electron Energy -9172.93708103 Eh
Two Electron Energy 4066.03188518 Eh
Potential Energy -3162.24126293 Eh
Kinetic Energy 1577.89815921 Eh
Virial Ratio 2.00408451
Dispersion correction -0.037712335 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.56299 -53.64717 0.91582
y 6.81953 -3.97311 2.84642
z -37.49046 32.84012 -4.65034
μ [Debye] 14.05283

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.34310371 Eh
Final Single Point Energy -1584.38081605
CPCM Dielectric -0.05195836 Eh
Nuclear Repulsion 3522.56209215 Eh
Dispersion correction -0.037712335 Eh

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