GENERAL INFO

Title: Cyflumetofen_CONF371_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347427
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 1.342465
F2 C27 1.337078
F3 C27 1.335602
O4 C28 1.441795
O4 C21 1.308820
O5 C20 1.200296
O6 C21 1.200299
O7 C31 1.407338
O7 C32 1.410410
N8 C23 1.149749
C9 C10 1.522029
C9 C12 1.534098
C9 C11 1.527297
C9 C13 1.532808
C10 C16 1.391543
C10 C17 1.395305
C11 H34 1.091085
C11 H35 1.091688
C11 H33 1.091567
C12 H37 1.091965
C12 H38 1.090847
C12 H36 1.091739
C13 H40 1.090730
C13 H39 1.092168
C13 H41 1.091796
C14 C23 1.457922
C14 C20 1.562468
C14 C15 1.524459
C14 C21 1.541834
C15 C18 1.390040
C15 C19 1.389849
C16 H42 1.080798
C16 C18 1.385998
C17 H43 1.082818
C17 C19 1.383616
C18 H44 1.082043
C19 H45 1.082315
C20 C22 1.492792
C22 C24 1.393920
C22 C25 1.392575
C24 C26 1.389157
C24 C27 1.497155
C25 C29 1.384775
C25 H46 1.081313
C26 H47 1.082382
C26 C30 1.384565
C28 C31 1.505637
C28 H49 1.088363
C28 H48 1.089359
C29 H50 1.081483
C29 C30 1.385886
C30 H51 1.081205
C31 H52 1.097488
C31 H53 1.097919
C32 H55 1.095641
C32 H56 1.089130
C32 H54 1.096162

Solvation input

CPCM Dielectric -0.04435464Eh

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 -1584.34302504 Eh
Nuclear Repulsion 3587.88373100 Eh
Electronic Energy -5172.22675604 Eh
One Electron Energy -9306.70885242 Eh
Two Electron Energy 4134.48209638 Eh
Potential Energy -3162.26013478 Eh
Kinetic Energy 1577.91710975 Eh
Virial Ratio 2.00407240
Dispersion correction -0.037800103 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.53976 -33.66940 1.87036
y -4.62316 5.70311 1.07996
z -41.34848 37.57550 -3.77298
μ [Debye] 11.05022

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.34302504 Eh
Final Single Point Energy -1584.38082514
CPCM Dielectric -0.04435464 Eh
Nuclear Repulsion 3587.883731 Eh
Dispersion correction -0.037800103 Eh

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