GENERAL INFO

Title: Cyflumetofen_CONF518_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347515
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 1.336279
F2 C27 1.339936
F3 C27 1.337206
O4 C21 1.311195
O4 C28 1.437894
O5 C20 1.200181
O6 C21 1.195522
O7 C32 1.409463
O7 C31 1.403459
N8 C23 1.148719
C9 C10 1.524149
C9 C13 1.533554
C9 C12 1.534034
C9 C11 1.527653
C10 C16 1.397764
C10 C17 1.390121
C11 H35 1.091574
C11 H33 1.091372
C11 H34 1.091892
C12 H37 1.091799
C12 H36 1.091183
C12 H38 1.092258
C13 H40 1.090897
C13 H41 1.092090
C13 H39 1.091673
C14 C21 1.547560
C14 C15 1.524195
C14 C23 1.459495
C14 C20 1.558599
C15 C19 1.386250
C15 C18 1.393597
C16 H42 1.082889
C16 C18 1.382425
C17 H43 1.081102
C17 C19 1.389357
C18 H44 1.081860
C19 H45 1.082631
C20 C22 1.490110
C22 C24 1.403353
C22 C25 1.390776
C24 C26 1.386574
C24 C27 1.504538
C25 C29 1.385997
C25 H46 1.081274
C26 C30 1.387493
C26 H47 1.080745
C28 C31 1.520592
C28 H48 1.092063
C28 H49 1.091659
C29 C30 1.382394
C29 H50 1.081496
C30 H51 1.081553
C31 H53 1.098030
C31 H52 1.092574
C32 H55 1.096316
C32 H54 1.089995
C32 H56 1.095176

Solvation input

CPCM Dielectric -0.03514526Eh

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 -1584.35717844 Eh
Nuclear Repulsion 3350.91927213 Eh
Electronic Energy -4935.27645057 Eh
One Electron Energy -8831.85628521 Eh
Two Electron Energy 3896.57983464 Eh
Potential Energy -3162.22531220 Eh
Kinetic Energy 1577.86813375 Eh
Virial Ratio 2.00411254
Dispersion correction -0.030949713 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 52.28088 -50.95341 1.32747
y -8.86706 10.31165 1.44458
z -3.18249 4.59573 1.41324
μ [Debye] 6.14581

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35717844 Eh
Final Single Point Energy -1584.38812816
CPCM Dielectric -0.03514526 Eh
Nuclear Repulsion 3350.91927213 Eh
Dispersion correction -0.030949713 Eh

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