GENERAL INFO

Title: Cyflumetofen_CONF788_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347472
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 1.337160
F2 C27 1.332339
F3 C27 1.344766
O4 C28 1.436692
O4 C21 1.307152
O5 C20 1.196882
O6 C21 1.199127
O7 C32 1.405685
O7 C31 1.402024
N8 C23 1.148033
C9 C10 1.523354
C9 C11 1.533334
C9 C13 1.527410
C9 C12 1.534344
C10 C16 1.391765
C10 C17 1.395340
C11 H33 1.091090
C11 H34 1.092272
C11 H35 1.091906
C12 H38 1.092040
C12 H37 1.090852
C12 H36 1.091904
C13 H40 1.092081
C13 H41 1.091353
C13 H39 1.091714
C14 C20 1.553351
C14 C23 1.462342
C14 C15 1.535926
C14 C21 1.540522
C15 C18 1.388281
C15 C19 1.390827
C16 C18 1.388271
C16 H42 1.081008
C17 H43 1.082761
C17 C19 1.383456
C18 H44 1.081463
C19 H45 1.082413
C20 C22 1.497712
C22 C25 1.388570
C22 C24 1.396577
C24 C27 1.500920
C24 C26 1.387047
C25 C29 1.386963
C25 H46 1.081740
C26 C30 1.386836
C26 H47 1.081231
C28 C31 1.506985
C28 H48 1.088746
C28 H49 1.090083
C29 C30 1.383954
C29 H50 1.081593
C30 H51 1.081504
C31 H52 1.098958
C31 H53 1.098753
C32 H54 1.096449
C32 H56 1.089371
C32 H55 1.096002

Solvation input

CPCM Dielectric -0.04067645Eh

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 -1584.35503695 Eh
Nuclear Repulsion 3463.32041052 Eh
Electronic Energy -5047.67544747 Eh
One Electron Energy -9057.62061315 Eh
Two Electron Energy 4009.94516568 Eh
Potential Energy -3162.27607398 Eh
Kinetic Energy 1577.92103703 Eh
Virial Ratio 2.00407752
Dispersion correction -0.035474900 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 74.52604 -70.88102 3.64503
y -8.33587 10.19158 1.85571
z -14.22303 13.73145 -0.49158
μ [Debye] 10.47132

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35503695 Eh
Final Single Point Energy -1584.39051185
CPCM Dielectric -0.04067645 Eh
Nuclear Repulsion 3463.32041052 Eh
Dispersion correction -0.035474900 Eh

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