GENERAL INFO

Title: Pyflubumide_CONF307_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347218
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 1.335990
F2 C21 1.330358
F3 C21 1.333027
F4 C22 1.331229
F5 C22 1.328906
F6 C22 1.333652
O7 C30 1.425895
O7 C13 1.389382
O8 C26 1.213100
O9 C28 1.215841
N10 C19 1.430545
N10 C28 1.414590
N10 C26 1.391369
N11 C31 1.337330
N11 N12 1.342215
N11 C37 1.444519
N12 C32 1.313084
C13 C14 1.538552
C13 C21 1.571609
C13 C22 1.552531
C14 C15 1.408876
C14 C20 1.400024
C15 C18 1.397767
C15 C16 1.516460
C16 H38 1.083819
C16 C17 1.538833
C16 H39 1.094889
C17 H40 1.093586
C17 C25 1.523831
C17 C24 1.523814
C18 H41 1.081827
C18 C19 1.377753
C19 C23 1.382730
C20 H42 1.078680
C20 C23 1.379526
C23 H43 1.081987
C24 H46 1.091256
C24 H44 1.091209
C24 H45 1.091398
C25 H48 1.091424
C25 H49 1.092579
C25 H47 1.091157
C26 C27 1.515543
C27 C33 1.529148
C27 H50 1.089252
C27 C34 1.525743
C28 C29 1.449109
C29 C32 1.417009
C29 C31 1.391156
C30 H53 1.090447
C30 H52 1.087332
C30 H51 1.091220
C31 C35 1.483309
C32 C36 1.486620
C33 H56 1.090564
C33 H55 1.089957
C33 H54 1.090510
C34 H57 1.089709
C34 H58 1.090671
C34 H59 1.090022
C35 H60 1.090535
C35 H62 1.091479
C35 H61 1.087218
C36 H64 1.090495
C36 H63 1.088629
C36 H65 1.090124
C37 H68 1.089354
C37 H66 1.085158
C37 H67 1.087725

Solvation input

CPCM Dielectric -0.05143794Eh

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 -1960.59671384 Eh
Nuclear Repulsion 4632.57176412 Eh
Electronic Energy -6593.16847797 Eh
One Electron Energy -11910.99378015 Eh
Two Electron Energy 5317.82530218 Eh
Potential Energy -3913.38927774 Eh
Kinetic Energy 1952.79256390 Eh
Virial Ratio 2.00399640
Dispersion correction -0.043752048 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 61.68714 -61.15386 0.53328
y 6.01039 -9.13798 -3.12759
z 22.99134 -23.48428 -0.49294
μ [Debye] 8.16119

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59671384 Eh
Final Single Point Energy -1960.64046589
CPCM Dielectric -0.05143794 Eh
Nuclear Repulsion 4632.57176412 Eh
Dispersion correction -0.043752048 Eh

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