GENERAL INFO

Title: Flubendiamide_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347967
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C23H22F7IN2O4S
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
I1 C32 2.107095
S2 O10 1.464291
S2 C20 1.776803
S2 C17 1.794942
S2 O11 1.467334
F3 C23 1.373698
F4 C30 1.328247
F5 C30 1.328527
F6 C30 1.332142
F7 C31 1.330997
F8 C31 1.330002
F9 C31 1.330137
O12 C21 1.222692
O13 C34 1.215953
N14 C16 1.462424
N14 H47 1.009598
N14 C21 1.335872
N15 C27 1.405477
N15 H54 1.011193
N15 C34 1.352131
C16 C19 1.531904
C16 C17 1.540941
C16 C18 1.528431
C17 H40 1.092403
C17 H39 1.092496
C18 H41 1.090293
C18 H42 1.090587
C18 H43 1.088390
C19 H46 1.090048
C19 H45 1.090216
C19 H44 1.087470
C20 H50 1.088708
C20 H49 1.086721
C20 H48 1.089938
C21 C22 1.505755
C22 C32 1.393947
C22 C25 1.398563
C23 C24 1.512685
C23 C31 1.545708
C23 C30 1.550247
C24 C28 1.390571
C24 C29 1.391670
C25 C34 1.499325
C25 C35 1.387403
C26 C28 1.390268
C26 C36 1.497241
C26 C27 1.397686
C27 C33 1.389567
C28 H51 1.081569
C29 H52 1.080630
C29 C33 1.383164
C32 C37 1.388879
C33 H53 1.081658
C35 C38 1.384261
C35 H55 1.082228
C36 H56 1.091282
C36 H57 1.091665
C36 H58 1.088706
C37 C38 1.385109
C37 H59 1.081512
C38 H60 1.081939

Solvation input

CPCM Dielectric -0.05529452Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
I 1.9800
S 2.4900
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2695.33484398 Eh
Nuclear Repulsion 5432.03431879 Eh
Electronic Energy -8127.36916277 Eh
One Electron Energy -14634.66149810 Eh
Two Electron Energy 6507.29233533 Eh
Potential Energy -5197.85208521 Eh
Kinetic Energy 2502.51724123 Eh
Virial Ratio 2.07704946
Dispersion correction -0.046164617 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 368.72570 -370.41143 -1.68572
y 9.82864 -10.57070 -0.74205
z -63.54702 62.01350 -1.53352
μ [Debye] 6.09183

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.33484398 Eh
Final Single Point Energy -2695.38100859
CPCM Dielectric -0.05529452 Eh
Nuclear Repulsion 5432.03431879 Eh
Dispersion correction -0.046164617 Eh

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