GENERAL INFO

Title: Cyflumetofen_CONF219_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347437
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 1.344870
F2 C27 1.331972
F3 C27 1.337820
O4 C28 1.442248
O4 C21 1.309011
O5 C20 1.197551
O6 C21 1.199255
O7 C32 1.409603
O7 C31 1.405992
N8 C23 1.150076
C9 C10 1.522339
C9 C11 1.527287
C9 C13 1.533063
C9 C12 1.533815
C10 C17 1.390396
C10 C16 1.396952
C11 H35 1.091676
C11 H34 1.090988
C11 H33 1.091386
C12 H37 1.091550
C12 H38 1.091924
C12 H36 1.091177
C13 H40 1.091546
C13 H39 1.091765
C13 H41 1.090717
C14 C23 1.459186
C14 C21 1.545361
C14 C20 1.553848
C14 C15 1.527828
C15 C18 1.393897
C15 C19 1.385652
C16 C18 1.382786
C16 H42 1.082838
C17 H43 1.080840
C17 C19 1.389156
C18 H44 1.081082
C19 H45 1.082057
C20 C22 1.497139
C22 C25 1.388636
C22 C24 1.396984
C24 C26 1.387186
C24 C27 1.498960
C25 C29 1.386856
C25 H46 1.081725
C26 H47 1.081137
C26 C30 1.386791
C28 H49 1.088298
C28 C31 1.505778
C28 H48 1.090077
C29 C30 1.384448
C29 H50 1.081383
C30 H51 1.081220
C31 H53 1.098375
C31 H52 1.098057
C32 H56 1.096171
C32 H55 1.089245
C32 H54 1.095653

Solvation input

CPCM Dielectric -0.04569659Eh

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 -1584.34678476 Eh
Nuclear Repulsion 3444.59134595 Eh
Electronic Energy -5028.93813071 Eh
One Electron Energy -9021.03015033 Eh
Two Electron Energy 3992.09201962 Eh
Potential Energy -3162.23606287 Eh
Kinetic Energy 1577.88927811 Eh
Virial Ratio 2.00409250
Dispersion correction -0.034001869 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 47.20468 -46.69063 0.51405
y -25.08319 22.93498 -2.14820
z -27.33820 26.91716 -0.42104
μ [Debye] 5.71554

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.34678476 Eh
Final Single Point Energy -1584.38078663
CPCM Dielectric -0.04569659 Eh
Nuclear Repulsion 3444.59134595 Eh
Dispersion correction -0.034001869 Eh

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