GENERAL INFO

Title: Flubendiamide_CONF92_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347948
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 2.106767
S2 C20 1.775679
S2 O11 1.469998
S2 O10 1.464409
S2 C17 1.795575
F3 C23 1.373104
F4 C30 1.328947
F5 C30 1.328891
F6 C30 1.330212
F7 C31 1.328693
F8 C31 1.329698
F9 C31 1.329627
O12 C21 1.223907
O13 C34 1.221725
N14 H47 1.010286
N14 C16 1.463470
N14 C21 1.334075
N15 C27 1.413791
N15 H54 1.013606
N15 C34 1.345078
C16 C19 1.530198
C16 C17 1.540134
C16 C18 1.527619
C17 H40 1.092306
C17 H39 1.091415
C18 H43 1.088192
C18 H42 1.090012
C18 H41 1.089860
C19 H46 1.086563
C19 H45 1.089672
C19 H44 1.089487
C20 H50 1.088535
C20 H48 1.089272
C20 H49 1.087127
C21 C22 1.505578
C22 C25 1.399737
C22 C32 1.393897
C23 C24 1.515015
C23 C31 1.545984
C23 C30 1.542671
C24 C29 1.392560
C24 C28 1.388353
C25 C34 1.500520
C25 C35 1.390071
C26 C28 1.394768
C26 C27 1.396243
C26 C36 1.496714
C27 C33 1.390309
C28 H51 1.081215
C29 H52 1.079571
C29 C33 1.380785
C32 C37 1.387995
C33 H53 1.081804
C35 C38 1.383574
C35 H55 1.081671
C36 H56 1.091017
C36 H57 1.088960
C36 H58 1.088000
C37 C38 1.384687
C37 H59 1.081162
C38 H60 1.081428

Solvation input

CPCM Dielectric -0.06693849Eh

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 -2695.32779725 Eh
Nuclear Repulsion 5412.28855860 Eh
Electronic Energy -8107.61635585 Eh
One Electron Energy -14595.15442278 Eh
Two Electron Energy 6487.53806693 Eh
Potential Energy -5197.87108088 Eh
Kinetic Energy 2502.54328363 Eh
Virial Ratio 2.07703544
Dispersion correction -0.046326023 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 373.93735 -375.39321 -1.45586
y -15.54108 13.62182 -1.91926
z -33.56513 32.70739 -0.85774
μ [Debye] 6.49965

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.32779725 Eh
Final Single Point Energy -2695.37412327
CPCM Dielectric -0.06693849 Eh
Nuclear Repulsion 5412.2885586 Eh
Dispersion correction -0.046326023 Eh

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