GENERAL INFO

Title: Flubendiamide_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347949
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 2.106263
S2 C20 1.775548
S2 O11 1.465625
S2 O10 1.470120
S2 C17 1.796550
F3 C23 1.373811
F4 C30 1.331079
F5 C30 1.329282
F6 C30 1.328510
F7 C31 1.330118
F8 C31 1.330277
F9 C31 1.328600
O12 C21 1.223735
O13 C34 1.221676
N14 C16 1.464020
N14 H47 1.010523
N14 C21 1.334295
N15 C27 1.412530
N15 C34 1.346133
N15 H54 1.012807
C16 C19 1.527710
C16 C17 1.539284
C16 C18 1.531458
C17 H39 1.092539
C17 H40 1.092001
C18 H43 1.087166
C18 H41 1.090234
C18 H42 1.090073
C19 H44 1.090387
C19 H45 1.090232
C19 H46 1.088571
C20 H49 1.088496
C20 H48 1.088902
C20 H50 1.086967
C21 C22 1.506723
C22 C25 1.399626
C22 C32 1.393453
C23 C31 1.544632
C23 C24 1.512690
C23 C30 1.547818
C24 C29 1.390070
C24 C28 1.389277
C25 C35 1.390062
C25 C34 1.498745
C26 C28 1.393118
C26 C36 1.496446
C26 C27 1.397521
C27 C33 1.389764
C28 H51 1.081443
C29 H52 1.079794
C29 C33 1.381377
C32 C37 1.387850
C33 H53 1.081868
C35 C38 1.383544
C35 H55 1.081625
C36 H57 1.090847
C36 H56 1.088886
C36 H58 1.087529
C37 C38 1.384835
C37 H59 1.081143
C38 H60 1.081363

Solvation input

CPCM Dielectric -0.06697595Eh

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 -2695.32761027 Eh
Nuclear Repulsion 5426.49056028 Eh
Electronic Energy -8121.81817055 Eh
One Electron Energy -14623.43846300 Eh
Two Electron Energy 6501.62029245 Eh
Potential Energy -5197.86145688 Eh
Kinetic Energy 2502.53384661 Eh
Virial Ratio 2.07703942
Dispersion correction -0.046614608 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 373.24924 -374.74820 -1.49896
y -4.95698 3.08422 -1.87276
z 10.14397 -9.47823 0.66574
μ [Debye] 6.32766

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.32761027 Eh
Final Single Point Energy -2695.37422488
CPCM Dielectric -0.06697595 Eh
Nuclear Repulsion 5426.49056028 Eh
Dispersion correction -0.046614608 Eh

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