GENERAL INFO

Title: Pyflubumide_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347296
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H31F6N3O3
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
F1 C21 1.330221
F2 C21 1.333860
F3 C21 1.335404
F4 C22 1.331182
F5 C22 1.329826
F6 C22 1.333124
O7 C13 1.387111
O7 C30 1.422454
O8 C26 1.207583
O9 C28 1.214017
N10 C19 1.422808
N10 C26 1.410259
N10 C28 1.406737
N11 C37 1.442707
N11 N12 1.338949
N11 C31 1.336367
N12 C32 1.314506
C13 C21 1.569596
C13 C14 1.538860
C13 C22 1.552420
C14 C15 1.410161
C14 C20 1.400683
C15 C18 1.397665
C15 C16 1.518166
C16 H38 1.094945
C16 H39 1.083559
C16 C17 1.539498
C17 C24 1.524336
C17 H40 1.094483
C17 C25 1.523384
C18 H41 1.082266
C18 C19 1.380501
C19 C23 1.385014
C20 H42 1.077628
C20 C23 1.377224
C23 H43 1.081383
C24 H44 1.091584
C24 H45 1.091949
C24 H46 1.092859
C25 H49 1.091973
C25 H48 1.091469
C25 H47 1.091596
C26 C27 1.518412
C27 C33 1.523130
C27 H50 1.089879
C27 C34 1.531285
C28 C29 1.457430
C29 C31 1.392477
C29 C32 1.418797
C30 H52 1.090421
C30 H51 1.087962
C30 H53 1.091740
C31 C35 1.483783
C32 C36 1.488051
C33 H55 1.090414
C33 H54 1.090749
C33 H56 1.089812
C34 H57 1.091551
C34 H58 1.089706
C34 H59 1.090310
C35 H62 1.086446
C35 H60 1.091906
C35 H61 1.090375
C36 H65 1.089564
C36 H63 1.090651
C36 H64 1.088355
C37 H67 1.088590
C37 H66 1.089762
C37 H68 1.085693

Solvation input

CPCM Dielectric -0.03808998Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1960.60725006 Eh
Nuclear Repulsion 4760.05320556 Eh
Electronic Energy -6720.66045562 Eh
One Electron Energy -12165.42813254 Eh
Two Electron Energy 5444.76767692 Eh
Potential Energy -3913.39024915 Eh
Kinetic Energy 1952.78299908 Eh
Virial Ratio 2.00400672
Dispersion correction -0.048044560 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 63.48749 -61.95492 1.53257
y 36.44465 -33.36909 3.07555
z -4.62387 5.56243 0.93856
μ [Debye] 9.05419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60725006 Eh
Final Single Point Energy -1960.65529462
CPCM Dielectric -0.03808998 Eh
Nuclear Repulsion 4760.05320556 Eh
Dispersion correction -0.048044560 Eh

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