GENERAL INFO

Title: Pyflubumide_CONF289_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347221
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 1.335376
F2 C21 1.330884
F3 C21 1.332927
F4 C22 1.331646
F5 C22 1.329372
F6 C22 1.333458
O7 C30 1.425806
O7 C13 1.388959
O8 C26 1.212817
O9 C28 1.215534
N10 C19 1.423774
N10 C28 1.408397
N10 C26 1.396474
N11 N12 1.342940
N11 C31 1.337119
N11 C37 1.444907
N12 C32 1.311697
C13 C14 1.538690
C13 C21 1.569700
C13 C22 1.552658
C14 C20 1.398531
C14 C15 1.411973
C15 C18 1.395784
C15 C16 1.517547
C16 H39 1.095313
C16 H38 1.083858
C16 C17 1.535810
C17 C24 1.523162
C17 H40 1.093709
C17 C25 1.524498
C18 C19 1.380453
C18 H41 1.081820
C19 C23 1.382566
C20 H42 1.078202
C20 C23 1.379727
C23 H43 1.082369
C24 H44 1.091134
C24 H46 1.091806
C24 H45 1.091085
C25 H47 1.091004
C25 H49 1.092668
C25 H48 1.091635
C26 C27 1.513873
C27 C33 1.520647
C27 C34 1.534478
C27 H50 1.088882
C28 C29 1.448743
C29 C32 1.417439
C29 C31 1.394821
C30 H51 1.087323
C30 H53 1.091285
C30 H52 1.090661
C31 C35 1.485354
C32 C36 1.485852
C33 H55 1.089890
C33 H54 1.090092
C33 H56 1.090296
C34 H57 1.090264
C34 H58 1.090932
C34 H59 1.089878
C35 H60 1.086659
C35 H61 1.091561
C35 H62 1.090214
C36 H63 1.090353
C36 H65 1.090254
C36 H64 1.088395
C37 H66 1.089246
C37 H68 1.087481
C37 H67 1.085201

Solvation input

CPCM Dielectric -0.05040092Eh

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 -1960.59764694 Eh
Nuclear Repulsion 4619.85804919 Eh
Electronic Energy -6580.45569613 Eh
One Electron Energy -11885.65638413 Eh
Two Electron Energy 5305.20068800 Eh
Potential Energy -3913.38216384 Eh
Kinetic Energy 1952.78451691 Eh
Virial Ratio 2.00400102
Dispersion correction -0.044153700 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 73.18838 -70.58774 2.60064
y -7.98891 5.78328 -2.20564
z 28.75000 -29.01768 -0.26768
μ [Debye] 8.69422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59764694 Eh
Final Single Point Energy -1960.64180064
CPCM Dielectric -0.05040092 Eh
Nuclear Repulsion 4619.85804919 Eh
Dispersion correction -0.044153700 Eh

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