GENERAL INFO

Title: Flubendiamide_CONF102_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347959
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 2.104561
S2 C20 1.776271
S2 O11 1.466237
S2 O10 1.469545
S2 C17 1.797427
F3 C23 1.373955
F4 C30 1.328696
F5 C30 1.329157
F6 C30 1.330618
F7 C31 1.327847
F8 C31 1.330015
F9 C31 1.330561
O12 C21 1.223773
O13 C34 1.221486
N14 C16 1.465289
N14 H47 1.010447
N14 C21 1.335067
N15 C27 1.411403
N15 C34 1.347106
N15 H54 1.012196
C16 C19 1.528284
C16 C17 1.540012
C16 C18 1.531883
C17 H39 1.092407
C17 H40 1.092086
C18 H43 1.086969
C18 H41 1.090011
C18 H42 1.089912
C19 H46 1.088455
C19 H44 1.090272
C19 H45 1.090152
C20 H48 1.086661
C20 H50 1.088554
C20 H49 1.089438
C21 C22 1.507878
C22 C32 1.393326
C22 C25 1.399212
C23 C31 1.547215
C23 C24 1.512121
C23 C30 1.543406
C24 C29 1.389222
C24 C28 1.389799
C25 C35 1.390266
C25 C34 1.496758
C26 C28 1.391761
C26 C36 1.496713
C26 C27 1.397337
C27 C33 1.389082
C28 H51 1.080990
C29 H52 1.079843
C29 C33 1.381920
C32 C37 1.387802
C33 H53 1.081892
C35 C38 1.383140
C35 H55 1.081654
C36 H58 1.090637
C36 H57 1.088935
C36 H56 1.087759
C37 C38 1.384988
C37 H59 1.081133
C38 H60 1.081324

Solvation input

CPCM Dielectric -0.06722383Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
I 1.9800
S 2.4900
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2695.32762699 Eh
Nuclear Repulsion 5414.67918637 Eh
Electronic Energy -8110.00681336 Eh
One Electron Energy -14599.85819169 Eh
Two Electron Energy 6489.85137833 Eh
Potential Energy -5197.86774879 Eh
Kinetic Energy 2502.54012180 Eh
Virial Ratio 2.07703673
Dispersion correction -0.046381682 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 373.65929 -375.30947 -1.65018
y -12.18426 10.62962 -1.55464
z 11.13658 -10.34025 0.79633
μ [Debye] 6.10779

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.32762699 Eh
Final Single Point Energy -2695.37400868
CPCM Dielectric -0.06722383 Eh
Nuclear Repulsion 5414.67918637 Eh
Dispersion correction -0.046381682 Eh

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