GENERAL INFO

Title: Cyflumetofen_CONF808_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347466
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 1.335956
F2 C27 1.336958
F3 C27 1.338066
O4 C21 1.312719
O4 C28 1.438505
O5 C20 1.198295
O6 C21 1.196350
O7 C32 1.406113
O7 C31 1.402399
N8 C23 1.148943
C9 C11 1.533295
C9 C10 1.523493
C9 C13 1.527819
C9 C12 1.533615
C10 C16 1.392532
C10 C17 1.395558
C11 H35 1.092280
C11 H34 1.091159
C11 H33 1.091892
C12 H38 1.092182
C12 H36 1.092135
C12 H37 1.090934
C13 H40 1.091988
C13 H41 1.091332
C13 H39 1.091762
C14 C15 1.524703
C14 C23 1.458864
C14 C20 1.562296
C14 C21 1.541408
C15 C19 1.388765
C15 C18 1.388642
C16 C18 1.385864
C16 H42 1.080930
C17 H43 1.082903
C17 C19 1.385458
C18 H44 1.081386
C19 H45 1.082799
C20 C22 1.490444
C22 C25 1.391362
C22 C24 1.400701
C24 C27 1.504762
C24 C26 1.388378
C25 C29 1.384732
C25 H46 1.081920
C26 H47 1.080902
C26 C30 1.386769
C28 C31 1.507128
C28 H48 1.090266
C28 H49 1.088738
C29 H50 1.081607
C29 C30 1.383374
C30 H51 1.081637
C31 H53 1.099089
C31 H52 1.098776
C32 H54 1.089552
C32 H55 1.096342
C32 H56 1.096741

Solvation input

CPCM Dielectric -0.04085417Eh

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 -1584.35688238 Eh
Nuclear Repulsion 3494.32395569 Eh
Electronic Energy -5078.68083807 Eh
One Electron Energy -9119.58962255 Eh
Two Electron Energy 4040.90878448 Eh
Potential Energy -3162.25861587 Eh
Kinetic Energy 1577.90173349 Eh
Virial Ratio 2.00409097
Dispersion correction -0.035468071 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 63.00902 -59.05127 3.95775
y -14.47819 14.64856 0.17037
z -9.48445 9.90130 0.41685
μ [Debye] 10.12470

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35688238 Eh
Final Single Point Energy -1584.39235045
CPCM Dielectric -0.04085417 Eh
Nuclear Repulsion 3494.32395569 Eh
Dispersion correction -0.035468071 Eh

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