GENERAL INFO

Title: Cyflumetofen_CONF638_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347493
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 1.336647
F2 C27 1.335434
F3 C27 1.341917
O4 C21 1.307988
O4 C28 1.439740
O5 C20 1.197906
O6 C21 1.199055
O7 C32 1.404744
O7 C31 1.402359
N8 C23 1.148202
C9 C11 1.534269
C9 C10 1.523052
C9 C13 1.527438
C9 C12 1.532865
C10 C17 1.391743
C10 C16 1.395242
C11 H34 1.092164
C11 H33 1.091076
C11 H35 1.091961
C12 H36 1.090958
C12 H38 1.092034
C12 H37 1.092183
C13 H40 1.091349
C13 H39 1.091940
C13 H41 1.091844
C14 C23 1.459250
C14 C21 1.542997
C14 C20 1.561075
C14 C15 1.524239
C15 C19 1.389877
C15 C18 1.389463
C16 H42 1.082885
C16 C18 1.383260
C17 C19 1.386649
C17 H43 1.081074
C18 H44 1.082463
C19 H45 1.082747
C20 C22 1.496358
C22 C24 1.393597
C22 C25 1.392587
C24 C26 1.389791
C24 C27 1.497287
C25 C29 1.384663
C25 H46 1.081221
C26 H47 1.082826
C26 C30 1.383912
C28 H48 1.090651
C28 C31 1.508341
C28 H49 1.088606
C29 H50 1.081875
C29 C30 1.386090
C30 H51 1.081575
C31 H53 1.098714
C31 H52 1.099843
C32 H54 1.097827
C32 H55 1.097443
C32 H56 1.091082

Solvation input

CPCM Dielectric -0.03885402Eh

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 -1584.35429260 Eh
Nuclear Repulsion 3574.82202629 Eh
Electronic Energy -5159.17631889 Eh
One Electron Energy -9280.07445572 Eh
Two Electron Energy 4120.89813683 Eh
Potential Energy -3162.27135292 Eh
Kinetic Energy 1577.91706032 Eh
Virial Ratio 2.00407958
Dispersion correction -0.037355825 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.74506 -32.85202 0.89304
y -6.23759 7.57283 1.33523
z -43.50495 39.04673 -4.45821
μ [Debye] 12.04502

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.3542926 Eh
Final Single Point Energy -1584.39164842
CPCM Dielectric -0.03885402 Eh
Nuclear Repulsion 3574.82202629 Eh
Dispersion correction -0.037355825 Eh

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