GENERAL INFO

Title: Pyflubumide_CONF131_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347245
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 1.337077
F2 C21 1.330173
F3 C21 1.332474
F4 C22 1.330450
F5 C22 1.327200
F6 C22 1.335389
O7 C13 1.389883
O7 C30 1.425550
O8 C26 1.212517
O9 C28 1.216878
N10 C28 1.410777
N10 C26 1.396758
N10 C19 1.425397
N11 C31 1.336021
N11 C37 1.444676
N11 N12 1.343253
N12 C32 1.311870
C13 C14 1.542832
C13 C21 1.571417
C13 C22 1.553991
C14 C15 1.410078
C14 C20 1.400339
C15 C18 1.399845
C15 C16 1.511489
C16 H39 1.094268
C16 H38 1.083565
C16 C17 1.544833
C17 C25 1.522244
C17 H40 1.092445
C17 C24 1.524319
C18 H41 1.083454
C18 C19 1.380796
C19 C23 1.385149
C20 H42 1.078143
C20 C23 1.378494
C23 H43 1.081507
C24 H44 1.091249
C24 H45 1.091337
C24 H46 1.092791
C25 H47 1.091597
C25 H48 1.088876
C25 H49 1.092944
C26 C27 1.514289
C27 C33 1.530423
C27 H50 1.088778
C27 C34 1.524802
C28 C29 1.446522
C29 C31 1.393902
C29 C32 1.419131
C30 H51 1.087470
C30 H53 1.091284
C30 H52 1.090455
C31 C35 1.482542
C32 C36 1.485976
C33 H55 1.089956
C33 H54 1.089807
C33 H56 1.091238
C34 H59 1.090261
C34 H57 1.089844
C34 H58 1.089995
C35 H62 1.091141
C35 H61 1.090731
C35 H60 1.086539
C36 H64 1.088552
C36 H63 1.090376
C36 H65 1.090288
C37 H67 1.085104
C37 H66 1.088184
C37 H68 1.089411

Solvation input

CPCM Dielectric -0.04727303Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1960.59629270 Eh
Nuclear Repulsion 4733.32889561 Eh
Electronic Energy -6693.92518831 Eh
One Electron Energy -12111.92486637 Eh
Two Electron Energy 5417.99967806 Eh
Potential Energy -3913.38040442 Eh
Kinetic Energy 1952.78411172 Eh
Virial Ratio 2.00400053
Dispersion correction -0.045961195 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 62.48093 -61.82366 0.65727
y 17.62083 -17.02625 0.59458
z 14.85203 -16.76289 -1.91086
μ [Debye] 5.35404

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.5962927 Eh
Final Single Point Energy -1960.64225389
CPCM Dielectric -0.04727303 Eh
Nuclear Repulsion 4733.32889561 Eh
Dispersion correction -0.045961195 Eh

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