GENERAL INFO

Title: Broflanilide_CONF53_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348443
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 1.386629
C1 H7 1.082335
C1 C2 1.388259
C2 C3 1.388599
C2 H8 1.082470
C3 H9 1.082296
C3 C4 1.386638
C4 H10 1.082787
C4 C5 1.392193
C5 C6 1.391517
C5 C12 1.493213
C6 H11 1.082955
C12 N14 1.358591
C12 O13 1.220521
N14 C15 1.409915
N14 C52 1.458808
C15 C16 1.388434
C15 C17 1.388338
C16 C18 1.383810
C16 F24 1.337363
C17 H20 1.082364
C17 C19 1.386244
C18 C21 1.392942
C18 C25 1.493123
C19 C21 1.383810
C19 H22 1.081330
C21 H23 1.082212
C25 O26 1.213191
C25 N27 1.357063
N27 C29 1.407467
N27 H28 1.011798
C29 C30 1.393790
C29 C31 1.391343
C30 C32 1.384079
C30 C38 1.505751
C31 Br37 1.876221
C31 C33 1.385416
C32 C34 1.388977
C32 H35 1.079258
C33 C34 1.387104
C33 H36 1.079966
C34 C42 1.515888
C38 F39 1.336085
C38 F40 1.333897
C38 F41 1.336354
C42 C48 1.545876
C42 C44 1.548760
C42 F43 1.370815
C44 F47 1.326304
C44 F45 1.330840
C44 F46 1.328355
C48 F50 1.327870
C48 F49 1.328449
C48 F51 1.328657
C52 H53 1.090437
C52 H54 1.087356
C52 H55 1.090681

Solvation input

CPCM Dielectric -0.04223880Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
O 1.6280
N 1.8900
F 1.7300
Br 3.0600

Total SCF energy

Value Units
Total Energy -4893.91427970 Eh
Nuclear Repulsion 5761.74196381 Eh
Electronic Energy -10655.65624351 Eh
One Electron Energy -18253.73437890 Eh
Two Electron Energy 7598.07813539 Eh
Potential Energy -9775.83527095 Eh
Kinetic Energy 4881.92099125 Eh
Virial Ratio 2.00245667
Dispersion correction -0.034003296 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.72342 9.66778 -2.05564
y -104.03733 105.01076 0.97343
z 11.48332 -12.22114 -0.73782
μ [Debye] 6.07781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4893.9142797 Eh
Final Single Point Energy -4893.94828299
CPCM Dielectric -0.0422388 Eh
Nuclear Repulsion 5761.74196381 Eh
Dispersion correction -0.034003296 Eh

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