GENERAL INFO

Title: Flubendiamide_CONF94_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347960
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 2.107618
S2 C20 1.777527
S2 C17 1.795947
S2 O11 1.469133
S2 O10 1.463308
F3 C23 1.373918
F4 C30 1.328974
F5 C30 1.330707
F6 C30 1.329368
F7 C31 1.331021
F8 C31 1.330193
F9 C31 1.328734
O12 C21 1.220630
O13 C34 1.217810
N14 H47 1.009917
N14 C16 1.462546
N14 C21 1.337056
N15 C27 1.412158
N15 H54 1.013433
N15 C34 1.349206
C16 C17 1.541275
C16 C19 1.531091
C16 C18 1.528203
C17 H39 1.092001
C17 H40 1.092307
C18 H42 1.089059
C18 H41 1.090717
C18 H43 1.090611
C19 H45 1.090596
C19 H44 1.090495
C19 H46 1.087299
C20 H50 1.088807
C20 H48 1.089740
C20 H49 1.087260
C21 C22 1.506910
C22 C25 1.399807
C22 C32 1.393907
C23 C24 1.515562
C23 C31 1.546008
C23 C30 1.544153
C24 C29 1.392937
C24 C28 1.387963
C25 C34 1.501218
C25 C35 1.390096
C26 C28 1.394121
C26 C27 1.396343
C26 C36 1.496415
C27 C33 1.390734
C28 H51 1.081173
C29 H52 1.079783
C29 C33 1.381255
C32 C37 1.387917
C33 H53 1.082278
C35 C38 1.383363
C35 H55 1.081876
C36 H56 1.091113
C36 H57 1.089425
C36 H58 1.088344
C37 C38 1.384686
C37 H59 1.081484
C38 H60 1.081742

Solvation input

CPCM Dielectric -0.05308961Eh

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 -2695.33435615 Eh
Nuclear Repulsion 5407.98379188 Eh
Electronic Energy -8103.31814803 Eh
One Electron Energy -14586.61950132 Eh
Two Electron Energy 6483.30135330 Eh
Potential Energy -5197.85320228 Eh
Kinetic Energy 2502.51884613 Eh
Virial Ratio 2.07704857
Dispersion correction -0.046164138 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 372.59244 -374.08151 -1.48907
y -13.87829 12.25231 -1.62598
z -42.48717 41.69253 -0.79464
μ [Debye] 5.95702

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.33435615 Eh
Final Single Point Energy -2695.38052029
CPCM Dielectric -0.05308961 Eh
Nuclear Repulsion 5407.98379188 Eh
Dispersion correction -0.046164138 Eh

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