GENERAL INFO

Title: Cyflumetofen_CONF424_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347533
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 1.339784
F2 C27 1.338370
F3 C27 1.336604
O4 C21 1.310579
O4 C28 1.442129
O5 C20 1.197373
O6 C21 1.196655
O7 C31 1.404297
O7 C32 1.406410
N8 C23 1.148103
C9 C11 1.534565
C9 C10 1.522991
C9 C12 1.527521
C9 C13 1.533263
C10 C17 1.389342
C10 C16 1.398137
C11 H35 1.092031
C11 H34 1.091063
C11 H33 1.092175
C12 H37 1.091378
C12 H36 1.091828
C12 H38 1.091696
C13 H40 1.090974
C13 H41 1.091764
C13 H39 1.092143
C14 C23 1.459225
C14 C20 1.565798
C14 C21 1.547201
C14 C15 1.524029
C15 C18 1.395430
C15 C19 1.384852
C16 C18 1.380834
C16 H42 1.082921
C17 H43 1.081146
C17 C19 1.389800
C18 H44 1.082337
C19 H45 1.082472
C20 C22 1.498851
C22 C24 1.394241
C22 C25 1.392543
C24 C26 1.390625
C24 C27 1.498779
C25 H46 1.080364
C25 C29 1.384351
C26 H47 1.082787
C26 C30 1.383545
C28 H48 1.088787
C28 H49 1.090012
C28 C31 1.506399
C29 H50 1.081871
C29 C30 1.385543
C30 H51 1.081642
C31 H53 1.099553
C31 H52 1.098522
C32 H56 1.096652
C32 H54 1.089871
C32 H55 1.096594

Solvation input

CPCM Dielectric -0.03917321Eh

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 -1584.35496923 Eh
Nuclear Repulsion 3563.79415279 Eh
Electronic Energy -5148.14912202 Eh
One Electron Energy -9257.29640569 Eh
Two Electron Energy 4109.14728367 Eh
Potential Energy -3162.24374520 Eh
Kinetic Energy 1577.88877597 Eh
Virial Ratio 2.00409800
Dispersion correction -0.037117202 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.62579 -28.33544 0.29035
y -7.36155 8.28172 0.92017
z -46.57003 41.32184 -5.24819
μ [Debye] 13.56343

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35496923 Eh
Final Single Point Energy -1584.39208643
CPCM Dielectric -0.03917321 Eh
Nuclear Repulsion 3563.79415279 Eh
Dispersion correction -0.037117202 Eh

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