GENERAL INFO

Title: Cyflumetofen_CONF151_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347574
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 1.337091
F2 C27 1.343137
F3 C27 1.333275
O4 C21 1.306463
O4 C28 1.438332
O5 C20 1.196480
O6 C21 1.198849
O7 C32 1.407812
O7 C31 1.400830
N8 C23 1.148592
C9 C10 1.523250
C9 C11 1.527354
C9 C13 1.533684
C9 C12 1.534087
C10 C16 1.390573
C10 C17 1.396991
C11 H35 1.091809
C11 H34 1.091338
C11 H33 1.091731
C12 H37 1.091846
C12 H38 1.092226
C12 H36 1.091072
C13 H40 1.091850
C13 H39 1.092109
C13 H41 1.090790
C14 C21 1.547139
C14 C23 1.459268
C14 C20 1.556677
C14 C15 1.525012
C15 C19 1.392841
C15 C18 1.384933
C16 H42 1.081089
C16 C18 1.389906
C17 C19 1.381751
C17 H43 1.082954
C18 H44 1.082768
C19 H45 1.082126
C20 C22 1.497972
C22 C25 1.389053
C22 C24 1.398004
C24 C26 1.387397
C24 C27 1.500372
C25 C29 1.386468
C25 H46 1.081484
C26 H47 1.081228
C26 C30 1.386510
C28 C31 1.521852
C28 H49 1.088192
C28 H48 1.092227
C29 C30 1.383844
C29 H50 1.081695
C30 H51 1.081464
C31 H52 1.100017
C31 H53 1.089989
C32 H54 1.090218
C32 H56 1.096614
C32 H55 1.095156

Solvation input

CPCM Dielectric -0.03632991Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1584.35500157 Eh
Nuclear Repulsion 3443.41366661 Eh
Electronic Energy -5027.76866819 Eh
One Electron Energy -9018.15874896 Eh
Two Electron Energy 3990.39008077 Eh
Potential Energy -3162.24731487 Eh
Kinetic Energy 1577.89231330 Eh
Virial Ratio 2.00409577
Dispersion correction -0.034438308 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 45.36317 -45.44173 -0.07856
y -25.23676 23.14498 -2.09178
z -27.09270 26.57419 -0.51852
μ [Debye] 5.48142

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35500157 Eh
Final Single Point Energy -1584.38943988
CPCM Dielectric -0.03632991 Eh
Nuclear Repulsion 3443.41366661 Eh
Dispersion correction -0.034438308 Eh

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