GENERAL INFO

Title: Flubendiamide_CONF76_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347950
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 2.106300
S2 C20 1.775800
S2 O11 1.466486
S2 C17 1.795140
S2 O10 1.468626
F3 C23 1.373949
F4 C30 1.330818
F5 C30 1.328964
F6 C30 1.328893
F7 C31 1.328797
F8 C31 1.329525
F9 C31 1.331419
O12 C21 1.225946
O13 C34 1.219866
N14 H47 1.009846
N14 C16 1.463262
N14 C21 1.332670
N15 C27 1.407623
N15 H54 1.011763
N15 C34 1.347794
C16 C17 1.539725
C16 C18 1.531737
C16 C19 1.527728
C17 H39 1.091756
C17 H40 1.091853
C18 H41 1.089721
C18 H42 1.089591
C18 H43 1.087067
C19 H46 1.089946
C19 H45 1.090096
C19 H44 1.088047
C20 H48 1.085962
C20 H50 1.087996
C20 H49 1.089789
C21 C22 1.504324
C22 C25 1.398253
C22 C32 1.393497
C23 C31 1.549523
C23 C24 1.513576
C23 C30 1.544418
C24 C28 1.390624
C24 C29 1.391470
C25 C35 1.386865
C25 C34 1.497725
C26 C28 1.391197
C26 C36 1.497122
C26 C27 1.396325
C27 C33 1.389382
C28 H51 1.081329
C29 H52 1.079918
C29 C33 1.382913
C32 C37 1.388825
C33 H53 1.081158
C35 C38 1.384536
C35 H55 1.081963
C36 H56 1.090664
C36 H58 1.091560
C36 H57 1.088162
C37 C38 1.385248
C37 H59 1.081191
C38 H60 1.081332

Solvation input

CPCM Dielectric -0.06961489Eh

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 -2695.32872648 Eh
Nuclear Repulsion 5419.58998629 Eh
Electronic Energy -8114.91871277 Eh
One Electron Energy -14609.84265176 Eh
Two Electron Energy 6494.92393899 Eh
Potential Energy -5197.85620186 Eh
Kinetic Energy 2502.52747538 Eh
Virial Ratio 2.07704261
Dispersion correction -0.045746662 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 370.33848 -371.90305 -1.56457
y 11.06522 -11.96558 -0.90036
z 34.32867 -32.61905 1.70963
μ [Debye] 6.31950

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.32872648 Eh
Final Single Point Energy -2695.37447314
CPCM Dielectric -0.06961489 Eh
Nuclear Repulsion 5419.58998629 Eh
Dispersion correction -0.045746662 Eh

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