GENERAL INFO

Title: Pyflubumide_CONF171_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347236
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 1.335317
F2 C21 1.331023
F3 C21 1.332777
F4 C22 1.329416
F5 C22 1.333611
F6 C22 1.330883
O7 C13 1.389798
O7 C30 1.425079
O8 C26 1.213579
O9 C28 1.216461
N10 C19 1.426795
N10 C26 1.396216
N10 C28 1.412235
N11 N12 1.342775
N11 C31 1.334279
N11 C37 1.445537
N12 C32 1.312720
C13 C22 1.552129
C13 C14 1.539445
C13 C21 1.571365
C14 C20 1.399579
C14 C15 1.410403
C15 C16 1.516757
C15 C18 1.396296
C16 H39 1.094846
C16 H38 1.083872
C16 C17 1.539772
C17 C24 1.523929
C17 C25 1.523900
C17 H40 1.093737
C18 C19 1.379206
C18 H41 1.082375
C19 C23 1.383446
C20 H42 1.078778
C20 C23 1.380659
C23 H43 1.082428
C24 H46 1.091399
C24 H45 1.090911
C24 H44 1.091313
C25 H48 1.091556
C25 H49 1.092677
C25 H47 1.091288
C26 C27 1.514426
C27 H50 1.088382
C27 C34 1.520073
C27 C33 1.534464
C28 C29 1.448206
C29 C31 1.393861
C29 C32 1.420398
C30 H52 1.090509
C30 H53 1.091287
C30 H51 1.087546
C31 C35 1.482371
C32 C36 1.488030
C33 H54 1.091177
C33 H55 1.089923
C33 H56 1.090235
C34 H57 1.090050
C34 H58 1.090699
C34 H59 1.089957
C35 H61 1.086891
C35 H62 1.089230
C35 H60 1.091355
C36 H63 1.091859
C36 H65 1.089083
C36 H64 1.088853
C37 H68 1.088702
C37 H66 1.088109
C37 H67 1.084889

Solvation input

CPCM Dielectric -0.04924969Eh

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 -1960.59628723 Eh
Nuclear Repulsion 4618.55522455 Eh
Electronic Energy -6579.15151178 Eh
One Electron Energy -11883.98516501 Eh
Two Electron Energy 5304.83365323 Eh
Potential Energy -3913.36195679 Eh
Kinetic Energy 1952.76566956 Eh
Virial Ratio 2.00401001
Dispersion correction -0.044231965 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 76.25570 -72.52054 3.73516
y -7.11537 5.10478 -2.01059
z 26.25948 -26.93235 -0.67288
μ [Debye] 10.91691

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59628723 Eh
Final Single Point Energy -1960.64051919
CPCM Dielectric -0.04924969 Eh
Nuclear Repulsion 4618.55522455 Eh
Dispersion correction -0.044231965 Eh

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