GENERAL INFO

Title: Flubendiamide_CONF102_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347971
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 2.106176
S2 C20 1.778488
S2 O11 1.463388
S2 O10 1.468002
S2 C17 1.796335
F3 C23 1.373730
F4 C30 1.328774
F5 C30 1.329079
F6 C30 1.330742
F7 C31 1.327539
F8 C31 1.330596
F9 C31 1.330932
O12 C21 1.220474
O13 C34 1.217910
N14 C16 1.464112
N14 H47 1.009861
N14 C21 1.337443
N15 C27 1.410184
N15 C34 1.350073
N15 H54 1.012343
C16 C19 1.528503
C16 C17 1.540722
C16 C18 1.531842
C17 H39 1.092189
C17 H40 1.092263
C18 H43 1.087410
C18 H41 1.090107
C18 H42 1.090269
C19 H46 1.088589
C19 H44 1.090672
C19 H45 1.090393
C20 H48 1.087068
C20 H50 1.088919
C20 H49 1.089688
C21 C22 1.509027
C22 C32 1.393615
C22 C25 1.399360
C23 C31 1.547407
C23 C24 1.512510
C23 C30 1.544062
C24 C29 1.389456
C24 C28 1.389937
C25 C35 1.390227
C25 C34 1.497971
C26 C28 1.391741
C26 C36 1.496871
C26 C27 1.397381
C27 C33 1.389185
C28 H51 1.081118
C29 H52 1.080075
C29 C33 1.381796
C32 C37 1.387781
C33 H53 1.082160
C35 C38 1.382992
C35 H55 1.081873
C36 H58 1.090981
C36 H57 1.089531
C36 H56 1.088080
C37 C38 1.384825
C37 H59 1.081453
C38 H60 1.081715

Solvation input

CPCM Dielectric -0.05335495Eh

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 -2695.33403168 Eh
Nuclear Repulsion 5411.49469299 Eh
Electronic Energy -8106.82872467 Eh
One Electron Energy -14593.65141143 Eh
Two Electron Energy 6486.82268676 Eh
Potential Energy -5197.87896780 Eh
Kinetic Energy 2502.54493612 Eh
Virial Ratio 2.07703722
Dispersion correction -0.046208108 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 373.21381 -374.86827 -1.65446
y -12.42635 10.95693 -1.46941
z 12.53557 -11.85712 0.67845
μ [Debye] 5.88288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.33403168 Eh
Final Single Point Energy -2695.38023979
CPCM Dielectric -0.05335495 Eh
Nuclear Repulsion 5411.49469299 Eh
Dispersion correction -0.046208108 Eh

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