GENERAL INFO

Title: Cyflumetofen_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347531
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 1.334635
F2 C27 1.336816
F3 C27 1.341522
O4 C28 1.441202
O4 C21 1.308838
O5 C20 1.195914
O6 C21 1.199149
O7 C32 1.409731
O7 C31 1.403643
N8 C23 1.148290
C9 C11 1.533080
C9 C10 1.523766
C9 C13 1.527636
C9 C12 1.533714
C10 C16 1.395553
C10 C17 1.391327
C11 H34 1.091088
C11 H35 1.092234
C11 H33 1.091802
C12 H38 1.091761
C12 H37 1.092347
C12 H36 1.090987
C13 H41 1.092003
C13 H40 1.091482
C13 H39 1.091609
C14 C15 1.529922
C14 C20 1.560321
C14 C23 1.460138
C14 C21 1.543701
C15 C19 1.388419
C15 C18 1.391295
C16 H42 1.082926
C16 C18 1.383836
C17 H43 1.081166
C17 C19 1.388523
C18 H44 1.082419
C19 H45 1.081078
C20 C22 1.495064
C22 C24 1.398507
C22 C25 1.389549
C24 C26 1.387798
C24 C27 1.502228
C25 C29 1.386057
C25 H46 1.081903
C26 H47 1.081060
C26 C30 1.386810
C28 H49 1.090344
C28 C31 1.513237
C28 H48 1.089173
C29 H50 1.081607
C29 C30 1.383541
C30 H51 1.081651
C31 H53 1.092544
C31 H52 1.098457
C32 H55 1.089572
C32 H54 1.096275
C32 H56 1.094212

Solvation input

CPCM Dielectric -0.03656128Eh

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 -1584.35816178 Eh
Nuclear Repulsion 3405.26153426 Eh
Electronic Energy -4989.61969604 Eh
One Electron Energy -8941.98128062 Eh
Two Electron Energy 3952.36158458 Eh
Potential Energy -3162.23588237 Eh
Kinetic Energy 1577.87772059 Eh
Virial Ratio 2.00410706
Dispersion correction -0.032582587 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.85639 -35.16412 -0.30773
y -25.39419 23.27194 -2.12225
z -20.88361 19.79221 -1.09140
μ [Debye] 6.11608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35816178 Eh
Final Single Point Energy -1584.39074436
CPCM Dielectric -0.03656128 Eh
Nuclear Repulsion 3405.26153426 Eh
Dispersion correction -0.032582587 Eh

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