GENERAL INFO

Title: Flubendiamide_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347961
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 2.107941
S2 C20 1.777165
S2 O11 1.462856
S2 O10 1.468980
S2 C17 1.796379
F3 C23 1.373890
F4 C30 1.331665
F5 C30 1.329046
F6 C30 1.328521
F7 C31 1.330048
F8 C31 1.330755
F9 C31 1.329036
O12 C21 1.220211
O13 C34 1.218049
N14 C16 1.462648
N14 H47 1.009898
N14 C21 1.337134
N15 C27 1.411220
N15 C34 1.348949
N15 H54 1.013512
C16 C19 1.528151
C16 C17 1.540349
C16 C18 1.531812
C17 H39 1.092407
C17 H40 1.092120
C18 H43 1.087178
C18 H41 1.090362
C18 H42 1.090357
C19 H45 1.090388
C19 H44 1.090692
C19 H46 1.088813
C20 H49 1.088847
C20 H48 1.089365
C20 H50 1.087307
C21 C22 1.507477
C22 C25 1.399993
C22 C32 1.393865
C23 C31 1.545229
C23 C24 1.513007
C23 C30 1.548576
C24 C29 1.390249
C24 C28 1.389406
C25 C35 1.390248
C25 C34 1.500621
C26 C28 1.392941
C26 C36 1.496579
C26 C27 1.397845
C27 C33 1.390153
C28 H51 1.081529
C29 H52 1.080104
C29 C33 1.381421
C32 C37 1.387732
C33 H53 1.082145
C35 C38 1.383215
C35 H55 1.081850
C36 H57 1.090950
C36 H56 1.089431
C36 H58 1.087947
C37 C38 1.384638
C37 H59 1.081427
C38 H60 1.081741

Solvation input

CPCM Dielectric -0.05295423Eh

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 -2695.33389697 Eh
Nuclear Repulsion 5421.37775417 Eh
Electronic Energy -8116.71165114 Eh
One Electron Energy -14613.39460505 Eh
Two Electron Energy 6496.68295392 Eh
Potential Energy -5197.86839467 Eh
Kinetic Energy 2502.53449771 Eh
Virial Ratio 2.07704165
Dispersion correction -0.046359283 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 373.01729 -374.48382 -1.46653
y -5.45884 3.66548 -1.79336
z 12.07265 -11.49428 0.57837
μ [Debye] 6.06918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.33389697 Eh
Final Single Point Energy -2695.38025625
CPCM Dielectric -0.05295423 Eh
Nuclear Repulsion 5421.37775417 Eh
Dispersion correction -0.046359283 Eh

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