GENERAL INFO

Title: Flubendiamide_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347964
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 2.108562
S2 C20 1.775755
S2 O11 1.464157
S2 O10 1.466730
S2 C17 1.793691
F3 C23 1.375048
F4 C30 1.329001
F5 C30 1.330417
F6 C30 1.329174
F7 C31 1.329065
F8 C31 1.329809
F9 C31 1.330742
O12 C21 1.222588
O13 C34 1.216172
N14 C16 1.462135
N14 H47 1.009587
N14 C21 1.335566
N15 C27 1.405442
N15 H54 1.011302
N15 C34 1.350562
C16 C19 1.528176
C16 C17 1.540281
C16 C18 1.531829
C17 H39 1.091852
C17 H40 1.091898
C18 H41 1.087581
C18 H42 1.090480
C18 H43 1.090353
C19 H44 1.090678
C19 H45 1.090496
C19 H46 1.088676
C20 H50 1.086399
C20 H49 1.088507
C20 H48 1.089906
C21 C22 1.506076
C22 C32 1.394048
C22 C25 1.398479
C23 C31 1.546954
C23 C24 1.513904
C23 C30 1.543364
C24 C28 1.390179
C24 C29 1.391882
C25 C34 1.499438
C25 C35 1.387204
C26 C28 1.389985
C26 C36 1.497685
C26 C27 1.396859
C27 C33 1.389110
C28 H51 1.081131
C29 H52 1.080011
C29 C33 1.383982
C32 C37 1.388984
C33 H53 1.081434
C35 H55 1.082241
C35 C38 1.384233
C36 H58 1.091141
C36 H57 1.091864
C36 H56 1.088803
C37 C38 1.384945
C37 H59 1.081487
C38 H60 1.081790

Solvation input

CPCM Dielectric -0.05515368Eh

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 -2695.33542104 Eh
Nuclear Repulsion 5415.54736576 Eh
Electronic Energy -8110.88278680 Eh
One Electron Energy -14602.00727798 Eh
Two Electron Energy 6491.12449118 Eh
Potential Energy -5197.87245273 Eh
Kinetic Energy 2502.53703168 Eh
Virial Ratio 2.07704117
Dispersion correction -0.045664169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 373.47712 -375.08010 -1.60297
y 0.13047 -1.11196 -0.98150
z 17.97257 -16.48185 1.49072
μ [Debye] 6.09773

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.33542104 Eh
Final Single Point Energy -2695.38108521
CPCM Dielectric -0.05515368 Eh
Nuclear Repulsion 5415.54736576 Eh
Dispersion correction -0.045664169 Eh

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