GENERAL INFO

Title: Cyflumetofen_CONF99_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347355
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 1.340007
F2 C27 1.338645
F3 C27 1.336073
O4 C21 1.307335
O4 C28 1.444299
O5 C20 1.197702
O6 C21 1.200060
O7 C32 1.411513
O7 C31 1.407231
N8 C23 1.149962
C9 C13 1.527013
C9 C11 1.534480
C9 C12 1.532546
C9 C10 1.522728
C10 C17 1.394442
C10 C16 1.393255
C11 H34 1.092091
C11 H33 1.090885
C11 H35 1.091872
C12 H36 1.090331
C12 H37 1.091760
C12 H38 1.091317
C13 H39 1.091373
C13 H40 1.091717
C13 H41 1.091161
C14 C20 1.564513
C14 C23 1.458865
C14 C21 1.549176
C14 C15 1.519153
C15 C18 1.390083
C15 C19 1.388781
C16 C18 1.385635
C16 H42 1.080955
C17 H43 1.082585
C17 C19 1.384504
C18 H44 1.083069
C19 H45 1.082562
C20 C22 1.498446
C22 C24 1.394453
C22 C25 1.391806
C24 C26 1.390164
C24 C27 1.498086
C25 C29 1.384876
C25 H46 1.080726
C26 H47 1.082562
C26 C30 1.383801
C28 H48 1.090069
C28 H49 1.088722
C28 C31 1.512085
C29 C30 1.385370
C29 H50 1.081344
C30 H51 1.081188
C31 H52 1.092066
C31 H53 1.097962
C32 H56 1.095418
C32 H55 1.089194
C32 H54 1.093830

Solvation input

CPCM Dielectric -0.04448756Eh

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 -1584.34259089 Eh
Nuclear Repulsion 3554.30131443 Eh
Electronic Energy -5138.64390532 Eh
One Electron Energy -9239.18616963 Eh
Two Electron Energy 4100.54226431 Eh
Potential Energy -3162.23676979 Eh
Kinetic Energy 1577.89417890 Eh
Virial Ratio 2.00408672
Dispersion correction -0.036860015 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.52491 -26.27479 1.25011
y -10.55116 10.65026 0.09910
z -41.79256 37.40963 -4.38293
μ [Debye] 11.58754

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.34259089 Eh
Final Single Point Energy -1584.3794509
CPCM Dielectric -0.04448756 Eh
Nuclear Repulsion 3554.30131443 Eh
Dispersion correction -0.036860015 Eh

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