GENERAL INFO

Title: Flubendiamide_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347952
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 2.106444
S2 C20 1.774838
S2 O11 1.466431
S2 O10 1.468095
S2 C17 1.795242
F3 C23 1.373708
F4 C30 1.328639
F5 C30 1.328351
F6 C30 1.329565
F7 C31 1.330456
F8 C31 1.330474
F9 C31 1.328571
O12 C21 1.226248
O13 C34 1.220539
N14 C16 1.463548
N14 H47 1.010319
N14 C21 1.332904
N15 C27 1.406920
N15 C34 1.347082
N15 H54 1.012469
C16 C19 1.527358
C16 C17 1.539534
C16 C18 1.531852
C17 H39 1.092042
C17 H40 1.091627
C18 H41 1.087313
C18 H42 1.090174
C18 H43 1.089985
C19 H44 1.090939
C19 H45 1.090787
C19 H46 1.089145
C20 H49 1.088516
C20 H48 1.089310
C20 H50 1.086576
C21 C22 1.504996
C22 C25 1.398244
C22 C32 1.393825
C23 C24 1.513022
C23 C31 1.544507
C23 C30 1.545784
C24 C28 1.389332
C24 C29 1.391796
C25 C35 1.387339
C25 C34 1.497569
C26 C28 1.390700
C26 C36 1.497013
C26 C27 1.396212
C27 C33 1.388674
C28 H51 1.080931
C29 H52 1.079686
C29 C33 1.382985
C32 C37 1.388964
C33 H53 1.081088
C35 C38 1.384217
C35 H55 1.081941
C36 H58 1.090389
C36 H57 1.090915
C36 H56 1.088320
C37 C38 1.385123
C37 H59 1.081126
C38 H60 1.081320

Solvation input

CPCM Dielectric -0.06915313Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
I 1.9800
S 2.4900
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2695.32924414 Eh
Nuclear Repulsion 5429.36055468 Eh
Electronic Energy -8124.68979882 Eh
One Electron Energy -14629.55283346 Eh
Two Electron Energy 6504.86303464 Eh
Potential Energy -5197.87247322 Eh
Kinetic Energy 2502.54322907 Eh
Virial Ratio 2.07703604
Dispersion correction -0.046012204 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 372.14646 -373.83067 -1.68420
y 1.18367 -2.58454 -1.40087
z 30.74156 -29.21965 1.52192
μ [Debye] 6.78008

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.32924414 Eh
Final Single Point Energy -2695.37525635
CPCM Dielectric -0.06915313 Eh
Nuclear Repulsion 5429.36055468 Eh
Dispersion correction -0.046012204 Eh

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