GENERAL INFO

Title: Pyflubumide_CONF134_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347305
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 1.330571
F2 C21 1.335481
F3 C21 1.332142
F4 C22 1.331467
F5 C22 1.332188
F6 C22 1.336160
O7 C30 1.424487
O7 C13 1.386040
O8 C26 1.208365
O9 C28 1.214533
N10 C28 1.407591
N10 C26 1.404687
N10 C19 1.423289
N11 N12 1.341055
N11 C31 1.337717
N11 C37 1.443495
N12 C32 1.312246
C13 C21 1.554481
C13 C14 1.537998
C13 C22 1.565651
C14 C15 1.408029
C14 C20 1.398507
C15 C18 1.398926
C15 C16 1.513194
C16 C17 1.539169
C16 H39 1.094793
C16 H38 1.086364
C17 C24 1.524418
C17 H40 1.091827
C17 C25 1.522387
C18 C19 1.381305
C18 H41 1.083426
C19 C23 1.384781
C20 H42 1.078252
C20 C23 1.377672
C23 H43 1.081562
C24 H44 1.091569
C24 H45 1.092208
C24 H46 1.093153
C25 H48 1.091712
C25 H49 1.089985
C25 H47 1.093120
C26 C27 1.514964
C27 C33 1.531186
C27 H50 1.088745
C27 C34 1.524366
C28 C29 1.452056
C29 C32 1.418403
C29 C31 1.392338
C30 H51 1.091046
C30 H53 1.088010
C30 H52 1.088909
C31 C35 1.483235
C32 C36 1.487124
C33 H54 1.090377
C33 H56 1.090038
C33 H55 1.091645
C34 H59 1.090458
C34 H57 1.089462
C34 H58 1.090029
C35 H62 1.091435
C35 H61 1.090911
C35 H60 1.086717
C36 H65 1.090282
C36 H64 1.089073
C36 H63 1.090574
C37 H68 1.085792
C37 H67 1.088633
C37 H66 1.089836

Solvation input

CPCM Dielectric -0.03776728Eh

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 -1960.60823427 Eh
Nuclear Repulsion 4738.67343026 Eh
Electronic Energy -6699.28166454 Eh
One Electron Energy -12122.87537963 Eh
Two Electron Energy 5423.59371509 Eh
Potential Energy -3913.39393562 Eh
Kinetic Energy 1952.78570135 Eh
Virial Ratio 2.00400583
Dispersion correction -0.046572657 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.93822 -56.57878 -0.64056
y 27.02042 -25.35032 1.67010
z 12.49614 -14.33413 -1.83799
μ [Debye] 6.51898

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60823427 Eh
Final Single Point Energy -1960.65480693
CPCM Dielectric -0.03776728 Eh
Nuclear Repulsion 4738.67343026 Eh
Dispersion correction -0.046572657 Eh

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