GENERAL INFO

Title: Flubendiamide_CONF70_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347953
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 2.106294
S2 C20 1.776576
S2 C17 1.796092
S2 O11 1.470126
S2 O10 1.467425
F3 C23 1.373601
F4 C30 1.329069
F5 C30 1.330089
F6 C30 1.329327
F7 C31 1.330322
F8 C31 1.329350
F9 C31 1.329463
O12 C21 1.226103
O13 C34 1.219985
N14 H47 1.010141
N14 C16 1.463314
N14 C21 1.332870
N15 C27 1.407242
N15 H54 1.011510
N15 C34 1.347592
C16 C17 1.539895
C16 C19 1.531476
C16 C18 1.527489
C17 H39 1.091591
C17 H40 1.091762
C18 H42 1.088342
C18 H41 1.090311
C18 H43 1.090049
C19 H44 1.090236
C19 H46 1.089979
C19 H45 1.087282
C20 H50 1.089535
C20 H49 1.088085
C20 H48 1.086402
C21 C22 1.504255
C22 C25 1.397992
C22 C32 1.393532
C23 C24 1.514632
C23 C31 1.546716
C23 C30 1.545407
C24 C28 1.391916
C24 C29 1.390124
C25 C34 1.498177
C25 C35 1.387157
C26 C28 1.390067
C26 C36 1.497278
C26 C27 1.397113
C27 C33 1.388064
C28 H51 1.080653
C29 H52 1.079538
C29 C33 1.383847
C32 C37 1.389041
C33 H53 1.081226
C35 C38 1.384422
C35 H55 1.081926
C36 H56 1.090651
C36 H57 1.091321
C36 H58 1.088254
C37 C38 1.385108
C37 H59 1.081181
C38 H60 1.081422

Solvation input

CPCM Dielectric -0.06968829Eh

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 -2695.32930135 Eh
Nuclear Repulsion 5409.92128377 Eh
Electronic Energy -8105.25058512 Eh
One Electron Energy -14590.61193603 Eh
Two Electron Energy 6485.36135091 Eh
Potential Energy -5197.84835140 Eh
Kinetic Energy 2502.51905005 Eh
Virial Ratio 2.07704647
Dispersion correction -0.045670125 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 369.62248 -371.36554 -1.74306
y -4.35535 3.34232 -1.01302
z -72.05732 70.36418 -1.69314
μ [Debye] 6.69183

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.32930135 Eh
Final Single Point Energy -2695.37497148
CPCM Dielectric -0.06968829 Eh
Nuclear Repulsion 5409.92128377 Eh
Dispersion correction -0.045670125 Eh

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