GENERAL INFO

Title: Flubendiamide_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347968
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 2.106938
S2 O10 1.467023
S2 C20 1.777089
S2 O11 1.464243
S2 C17 1.797227
F3 C23 1.373047
F4 C30 1.330491
F5 C30 1.328970
F6 C30 1.329215
F7 C31 1.328304
F8 C31 1.328840
F9 C31 1.330659
O12 C21 1.222208
O13 C34 1.215812
N14 C21 1.336232
N14 C16 1.463373
N14 H47 1.009616
N15 C34 1.351967
N15 H54 1.010986
N15 C27 1.405192
C16 C19 1.528214
C16 C17 1.539685
C16 C18 1.532467
C17 H39 1.091598
C17 H40 1.092023
C18 H41 1.087395
C18 H42 1.090181
C18 H43 1.090349
C19 H45 1.090319
C19 H46 1.088483
C19 H44 1.090682
C20 H50 1.086183
C20 H48 1.089495
C20 H49 1.088186
C21 C22 1.507279
C22 C32 1.393760
C22 C25 1.398635
C23 C24 1.511852
C23 C30 1.544152
C23 C31 1.546545
C24 C28 1.391204
C24 C29 1.389837
C25 C35 1.387169
C25 C34 1.497013
C26 C28 1.389812
C26 C36 1.497426
C26 C27 1.397275
C27 C33 1.388545
C28 H51 1.081115
C29 C33 1.382915
C29 H52 1.080121
C32 C37 1.388797
C33 H53 1.081633
C35 C38 1.383964
C35 H55 1.082215
C36 H57 1.088672
C36 H56 1.091081
C36 H58 1.091736
C37 C38 1.384915
C37 H59 1.081332
C38 H60 1.081720

Solvation input

CPCM Dielectric -0.05549791Eh

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 -2695.33509526 Eh
Nuclear Repulsion 5428.56081545 Eh
Electronic Energy -8123.89591071 Eh
One Electron Energy -14627.79398691 Eh
Two Electron Energy 6503.89807620 Eh
Potential Energy -5197.88798869 Eh
Kinetic Energy 2502.55289343 Eh
Virial Ratio 2.07703422
Dispersion correction -0.046062892 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 372.93069 -374.46112 -1.53043
y 5.87343 -6.96858 -1.09515
z 8.07119 -6.56281 1.50838
μ [Debye] 6.13031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.33509526 Eh
Final Single Point Energy -2695.38115815
CPCM Dielectric -0.05549791 Eh
Nuclear Repulsion 5428.56081545 Eh
Dispersion correction -0.046062892 Eh

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