GENERAL INFO

Title: Broflanilide_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348442
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 1.386648
C1 H7 1.082247
C1 C2 1.388574
C2 H8 1.082433
C2 C3 1.388153
C3 C4 1.386480
C3 H9 1.082322
C4 H10 1.082900
C4 C5 1.391813
C5 C12 1.493124
C5 C6 1.392176
C6 H11 1.082688
C12 O13 1.220599
C12 N14 1.359128
N14 C52 1.458816
N14 C15 1.410296
C15 C17 1.388455
C15 C16 1.389035
C16 C18 1.384221
C16 F24 1.337359
C17 C19 1.385938
C17 H20 1.082394
C18 C21 1.393156
C18 C25 1.494269
C19 C21 1.383801
C19 H22 1.081256
C21 H23 1.082144
C25 O26 1.213267
C25 N27 1.357480
N27 H28 1.011430
N27 C29 1.408887
C29 C30 1.393275
C29 C31 1.391688
C30 C32 1.385004
C30 C38 1.505236
C31 Br37 1.876680
C31 C33 1.385416
C32 C34 1.388139
C32 H35 1.079016
C33 C34 1.388218
C33 H36 1.079947
C34 C42 1.517714
C38 F40 1.336051
C38 F41 1.333518
C38 F39 1.336579
C42 F43 1.370495
C42 C48 1.549255
C42 C44 1.545186
C44 F46 1.328536
C44 F47 1.328663
C44 F45 1.328642
C48 F51 1.330824
C48 F49 1.328193
C48 F50 1.326336
C52 H53 1.090015
C52 H54 1.085826
C52 H55 1.089095

Solvation input

CPCM Dielectric -0.04224815Eh

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 -4893.91462058 Eh
Nuclear Repulsion 5752.46324805 Eh
Electronic Energy -10646.37786863 Eh
One Electron Energy -18235.15937242 Eh
Two Electron Energy 7588.78150379 Eh
Potential Energy -9775.82126343 Eh
Kinetic Energy 4881.90664285 Eh
Virial Ratio 2.00245969
Dispersion correction -0.033911036 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.02995 10.03745 -1.99251
y -104.31426 105.31491 1.00066
z 13.63627 -14.36127 -0.72500
μ [Debye] 5.95943

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4893.91462058 Eh
Final Single Point Energy -4893.94853162
CPCM Dielectric -0.04224815 Eh
Nuclear Repulsion 5752.46324805 Eh
Dispersion correction -0.033911036 Eh

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