GENERAL INFO

Title: Flubendiamide_CONF94_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347947
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 2.106185
S2 C20 1.776044
S2 C17 1.795631
S2 O11 1.470303
S2 O10 1.465913
F3 C23 1.374331
F4 C30 1.329762
F5 C30 1.329370
F6 C30 1.329188
F7 C31 1.330811
F8 C31 1.329017
F9 C31 1.329181
O12 C21 1.224055
O13 C34 1.221477
N14 H47 1.010400
N14 C16 1.463607
N14 C21 1.333933
N15 C27 1.413241
N15 H54 1.013058
N15 C34 1.345891
C16 C17 1.540833
C16 C19 1.531036
C16 C18 1.527822
C17 H39 1.091847
C17 H40 1.092632
C18 H42 1.088318
C18 H41 1.090102
C18 H43 1.090069
C19 H45 1.090044
C19 H44 1.089936
C19 H46 1.086773
C20 H50 1.088429
C20 H48 1.089546
C20 H49 1.086990
C21 C22 1.505301
C22 C25 1.399298
C22 C32 1.393360
C23 C31 1.545658
C23 C24 1.514757
C23 C30 1.544327
C24 C28 1.387462
C24 C29 1.392712
C25 C34 1.499928
C25 C35 1.389989
C26 C28 1.393413
C26 C36 1.495953
C26 C27 1.395986
C27 C33 1.390848
C28 H51 1.080851
C29 H52 1.079897
C29 C33 1.381681
C32 C37 1.387959
C33 H53 1.081965
C35 C38 1.383570
C35 H55 1.081654
C36 H56 1.090852
C36 H57 1.088907
C36 H58 1.087614
C37 C38 1.384857
C37 H59 1.081145
C38 H60 1.081355

Solvation input

CPCM Dielectric -0.06741840Eh

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 -2695.32825338 Eh
Nuclear Repulsion 5411.08334224 Eh
Electronic Energy -8106.41159561 Eh
One Electron Energy -14592.70280174 Eh
Two Electron Energy 6486.29120613 Eh
Potential Energy -5197.85585750 Eh
Kinetic Energy 2502.52760413 Eh
Virial Ratio 2.07704237
Dispersion correction -0.046354455 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 372.71286 -374.21706 -1.50420
y -14.76112 12.97381 -1.78731
z -43.14847 42.17635 -0.97212
μ [Debye] 6.43135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2695.32825338 Eh
Final Single Point Energy -2695.37460783
CPCM Dielectric -0.0674184 Eh
Nuclear Repulsion 5411.08334224 Eh
Dispersion correction -0.046354455 Eh

Report data Creative Commons License
This HTML file Creative Commons License