GENERAL INFO

Title: Cyflumetofen_CONF352_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347547
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 1.335344
F2 C27 1.341554
F3 C27 1.338036
O4 C21 1.306765
O4 C28 1.438541
O5 C20 1.196841
O6 C21 1.198998
O7 C32 1.407590
O7 C31 1.401022
N8 C23 1.148432
C9 C11 1.534292
C9 C10 1.523040
C9 C13 1.527702
C9 C12 1.533095
C10 C17 1.392408
C10 C16 1.394760
C11 H34 1.092222
C11 H33 1.091141
C11 H35 1.091899
C12 H37 1.090866
C12 H36 1.091966
C12 H38 1.092202
C13 H39 1.091380
C13 H41 1.091841
C13 H40 1.091774
C14 C23 1.459252
C14 C21 1.546100
C14 C20 1.563524
C14 C15 1.522918
C15 C19 1.389807
C15 C18 1.389261
C16 H42 1.082769
C16 C18 1.384039
C17 C19 1.385985
C17 H43 1.081079
C18 H44 1.082498
C19 H45 1.082670
C20 C22 1.496426
C22 C24 1.393680
C22 C25 1.391663
C24 C26 1.389860
C24 C27 1.498024
C25 C29 1.384992
C25 H46 1.081304
C26 H47 1.082787
C26 C30 1.384368
C28 C31 1.522070
C28 H49 1.088002
C28 H48 1.092060
C29 H50 1.081864
C29 C30 1.385827
C30 H51 1.081581
C31 H52 1.099738
C31 H53 1.090253
C32 H56 1.095071
C32 H54 1.096662
C32 H55 1.090240

Solvation input

CPCM Dielectric -0.03711671Eh

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 -1584.35228164 Eh
Nuclear Repulsion 3569.95364227 Eh
Electronic Energy -5154.30592391 Eh
One Electron Energy -9270.33834957 Eh
Two Electron Energy 4116.03242566 Eh
Potential Energy -3162.25983876 Eh
Kinetic Energy 1577.90755712 Eh
Virial Ratio 2.00408435
Dispersion correction -0.037301283 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.34453 -32.93690 1.40763
y -6.91292 7.61611 0.70319
z -41.91231 38.17101 -3.74130
μ [Debye] 10.31644

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35228164 Eh
Final Single Point Energy -1584.38958292
CPCM Dielectric -0.03711671 Eh
Nuclear Repulsion 3569.95364227 Eh
Dispersion correction -0.037301283 Eh

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