GENERAL INFO

Title: Flubendiamide_CONF70_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347966
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 2.107325
S2 C20 1.778132
S2 C17 1.795810
S2 O11 1.467008
S2 O10 1.463854
F3 C23 1.374051
F4 C30 1.329418
F5 C30 1.329348
F6 C30 1.329966
F7 C31 1.330917
F8 C31 1.329914
F9 C31 1.329739
O12 C21 1.222681
O13 C34 1.216313
N14 H47 1.009753
N14 C16 1.462240
N14 C21 1.335893
N15 C27 1.405873
N15 H54 1.011478
N15 C34 1.350524
C16 C17 1.540706
C16 C19 1.531794
C16 C18 1.527912
C17 H39 1.092118
C17 H40 1.091930
C18 H42 1.088829
C18 H41 1.090762
C18 H43 1.090565
C19 H44 1.090430
C19 H46 1.090468
C19 H45 1.087574
C20 H50 1.090246
C20 H49 1.088845
C20 H48 1.086766
C21 C22 1.505632
C22 C25 1.398268
C22 C32 1.393750
C23 C24 1.513938
C23 C31 1.547071
C23 C30 1.544997
C24 C29 1.390098
C24 C28 1.392111
C25 C34 1.499210
C25 C35 1.387355
C26 C28 1.389697
C26 C36 1.497212
C26 C27 1.397575
C27 C33 1.388436
C28 H51 1.080929
C29 H52 1.080089
C29 C33 1.383930
C32 C37 1.388895
C33 H53 1.081801
C35 C38 1.384116
C35 H55 1.082325
C36 H56 1.091238
C36 H57 1.091740
C36 H58 1.088733
C37 C38 1.385205
C37 H59 1.081505
C38 H60 1.081836

Solvation input

CPCM Dielectric -0.05525016Eh

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 -2695.33557889 Eh
Nuclear Repulsion 5410.57315589 Eh
Electronic Energy -8105.90873478 Eh
One Electron Energy -14591.97564246 Eh
Two Electron Energy 6486.06690768 Eh
Potential Energy -5197.85794677 Eh
Kinetic Energy 2502.52236788 Eh
Virial Ratio 2.07704755
Dispersion correction -0.045664944 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 369.34816 -371.03253 -1.68438
y -4.70634 3.77303 -0.93331
z -71.53426 70.02012 -1.51415
μ [Debye] 6.22654

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.33557889 Eh
Final Single Point Energy -2695.38124383
CPCM Dielectric -0.05525016 Eh
Nuclear Repulsion 5410.57315589 Eh
Dispersion correction -0.045664944 Eh

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