GENERAL INFO

Title: Broflanilide_CONF53_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348417
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H14BrF11N2O2
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
C1 C6 1.386732
C1 H7 1.081918
C1 C2 1.388275
C2 C3 1.388870
C2 H8 1.082058
C3 H9 1.081909
C3 C4 1.386462
C4 H10 1.082566
C4 C5 1.392331
C5 C6 1.391352
C5 C12 1.491793
C6 H11 1.082665
C12 N14 1.355362
C12 O13 1.224460
N14 C15 1.411268
N14 C52 1.459579
C15 C16 1.387883
C15 C17 1.388462
C16 C18 1.383654
C16 F24 1.337109
C17 H20 1.082196
C17 C19 1.385941
C18 C21 1.392580
C18 C25 1.492346
C19 C21 1.383969
C19 H22 1.080856
C21 H23 1.081944
C25 O26 1.216550
C25 N27 1.353420
N27 C29 1.407694
N27 H28 1.011588
C29 C30 1.393854
C29 C31 1.391102
C30 C32 1.384169
C30 C38 1.505450
C31 Br37 1.875864
C31 C33 1.385350
C32 C34 1.388914
C32 H35 1.079178
C33 C34 1.387025
C33 H36 1.079853
C34 C42 1.515714
C38 F39 1.335786
C38 F40 1.333379
C38 F41 1.337359
C42 C48 1.544893
C42 C44 1.548595
C42 F43 1.370866
C44 F47 1.326452
C44 F45 1.330541
C44 F46 1.327954
C48 F50 1.328116
C48 F49 1.328370
C48 F51 1.328600
C52 H53 1.089306
C52 H54 1.085262
C52 H55 1.088494

Solvation input

CPCM Dielectric -0.05205422Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
O 1.5200
N 1.8900
F 1.7300
Br 3.0600

Total SCF energy

Value Units
Total Energy -4893.89900483 Eh
Nuclear Repulsion 5764.29258602 Eh
Electronic Energy -10658.19159084 Eh
One Electron Energy -18258.75624073 Eh
Two Electron Energy 7600.56464989 Eh
Potential Energy -9775.82934695 Eh
Kinetic Energy 4881.93034213 Eh
Virial Ratio 2.00245163
Dispersion correction -0.034106631 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.55734 9.42412 -2.13322
y -104.11423 105.23926 1.12503
z 10.71949 -11.56493 -0.84544
μ [Debye] 6.49582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4893.89900483 Eh
Final Single Point Energy -4893.93311146
CPCM Dielectric -0.05205422 Eh
Nuclear Repulsion 5764.29258602 Eh
Dispersion correction -0.034106631 Eh

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