GENERAL INFO

Title: Cyflumetofen_CONF220_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347563
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 1.343216
F2 C27 1.332576
F3 C27 1.336863
O4 C21 1.309561
O4 C28 1.440033
O5 C20 1.196182
O6 C21 1.197768
O7 C31 1.401694
O7 C32 1.405669
N8 C23 1.148498
C9 C10 1.523452
C9 C12 1.527562
C9 C11 1.533605
C9 C13 1.533919
C10 C16 1.390358
C10 C17 1.397182
C11 H34 1.090879
C11 H33 1.092130
C11 H35 1.091764
C12 H36 1.091700
C12 H37 1.091345
C12 H38 1.091681
C13 H40 1.092239
C13 H39 1.091823
C13 H41 1.091220
C14 C21 1.546483
C14 C23 1.458775
C14 C20 1.555633
C14 C15 1.526609
C15 C18 1.385319
C15 C19 1.393448
C16 H42 1.081082
C16 C18 1.389714
C17 H43 1.083022
C17 C19 1.382454
C18 H44 1.082571
C19 H45 1.081342
C20 C22 1.497577
C22 C25 1.388813
C22 C24 1.397386
C24 C26 1.387031
C24 C27 1.499209
C25 C29 1.386696
C25 H46 1.081573
C26 H47 1.081278
C26 C30 1.386492
C28 C31 1.505866
C28 H48 1.090388
C28 H49 1.088622
C29 C30 1.383994
C29 H50 1.081629
C30 H51 1.081478
C31 H53 1.099393
C31 H52 1.098926
C32 H56 1.096715
C32 H54 1.089737
C32 H55 1.096437

Solvation input

CPCM Dielectric -0.03785445Eh

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 -1584.35859424 Eh
Nuclear Repulsion 3436.71810680 Eh
Electronic Energy -5021.07670104 Eh
One Electron Energy -9005.00810684 Eh
Two Electron Energy 3983.93140580 Eh
Potential Energy -3162.26482181 Eh
Kinetic Energy 1577.90622757 Eh
Virial Ratio 2.00408920
Dispersion correction -0.033650153 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 46.04433 -45.53231 0.51202
y -22.08661 20.17642 -1.91019
z -31.75746 30.89745 -0.86001
μ [Debye] 5.48146

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35859424 Eh
Final Single Point Energy -1584.3922444
CPCM Dielectric -0.03785445 Eh
Nuclear Repulsion 3436.7181068 Eh
Dispersion correction -0.033650153 Eh

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