GENERAL INFO

Title: Cyflumetofen_CONF771_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347474
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 1.345915
F2 C27 1.337204
F3 C27 1.332261
O4 C28 1.437021
O4 C21 1.306220
O5 C20 1.196589
O6 C21 1.199590
O7 C32 1.405304
O7 C31 1.401699
N8 C23 1.148073
C9 C10 1.523616
C9 C11 1.533149
C9 C13 1.527312
C9 C12 1.534155
C10 C16 1.391917
C10 C17 1.395254
C11 H33 1.091082
C11 H34 1.092268
C11 H35 1.091839
C12 H38 1.092174
C12 H37 1.090849
C12 H36 1.092055
C13 H40 1.092015
C13 H41 1.091407
C13 H39 1.091660
C14 C20 1.553472
C14 C23 1.462549
C14 C15 1.536714
C14 C21 1.540319
C15 C18 1.388570
C15 C19 1.390686
C16 C18 1.388379
C16 H42 1.081179
C17 H43 1.082926
C17 C19 1.383697
C18 H44 1.081410
C19 H45 1.082255
C20 C22 1.497834
C22 C25 1.388632
C22 C24 1.396518
C24 C27 1.500711
C24 C26 1.387228
C25 C29 1.387026
C25 H46 1.082033
C26 C30 1.387220
C26 H47 1.081428
C28 C31 1.506733
C28 H48 1.088928
C28 H49 1.089996
C29 C30 1.384286
C29 H50 1.081810
C30 H51 1.081627
C31 H52 1.099314
C31 H53 1.099023
C32 H54 1.096836
C32 H56 1.089450
C32 H55 1.096284

Solvation input

CPCM Dielectric -0.04049992Eh

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 -1584.35485306 Eh
Nuclear Repulsion 3464.67815730 Eh
Electronic Energy -5049.03301036 Eh
One Electron Energy -9060.35982140 Eh
Two Electron Energy 4011.32681104 Eh
Potential Energy -3162.26634648 Eh
Kinetic Energy 1577.91149342 Eh
Virial Ratio 2.00408347
Dispersion correction -0.035522426 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 74.11250 -70.52316 3.58934
y -9.15452 10.96098 1.80646
z -14.52879 13.99623 -0.53256
μ [Debye] 10.30300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1584.35485306 Eh
Final Single Point Energy -1584.39037548
CPCM Dielectric -0.04049992 Eh
Nuclear Repulsion 3464.6781573 Eh
Dispersion correction -0.035522426 Eh

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