GENERAL INFO

Title: Pyflubumide_CONF125_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347248
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 1.335528
F2 C21 1.329653
F3 C21 1.333780
F4 C22 1.331202
F5 C22 1.329813
F6 C22 1.333696
O7 C13 1.390039
O7 C30 1.425394
O8 C26 1.212030
O9 C28 1.215882
N10 C28 1.404880
N10 C19 1.425752
N10 C26 1.401890
N11 C31 1.338268
N11 C37 1.444241
N11 N12 1.341060
N12 C32 1.313506
C13 C22 1.550074
C13 C14 1.535309
C13 C21 1.570866
C14 C20 1.399600
C14 C15 1.406824
C15 C16 1.514668
C15 C18 1.396399
C16 H39 1.094779
C16 H38 1.084204
C16 C17 1.538881
C17 H40 1.094141
C17 C24 1.523581
C17 C25 1.524070
C18 H41 1.082597
C18 C19 1.378723
C19 C23 1.384321
C20 C23 1.376568
C20 H42 1.078343
C23 H43 1.082155
C24 H46 1.091238
C24 H45 1.091166
C24 H44 1.091206
C25 H49 1.091513
C25 H48 1.091104
C25 H47 1.092563
C26 C27 1.512100
C27 C34 1.526075
C27 C33 1.530278
C27 H50 1.087717
C28 C29 1.456199
C29 C31 1.390006
C29 C32 1.416551
C30 H53 1.091141
C30 H52 1.090985
C30 H51 1.087319
C31 C35 1.481900
C32 C36 1.486329
C33 H54 1.091132
C33 H56 1.090111
C33 H55 1.089771
C34 H58 1.090406
C34 H59 1.089447
C34 H57 1.089686
C35 H61 1.091464
C35 H60 1.086213
C35 H62 1.091617
C36 H65 1.088019
C36 H63 1.089960
C36 H64 1.088994
C37 H66 1.084976
C37 H67 1.088714
C37 H68 1.089372

Solvation input

CPCM Dielectric -0.05013879Eh

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 -1960.59570922 Eh
Nuclear Repulsion 4779.93732543 Eh
Electronic Energy -6740.53303465 Eh
One Electron Energy -12204.52720907 Eh
Two Electron Energy 5463.99417442 Eh
Potential Energy -3913.42089671 Eh
Kinetic Energy 1952.82518749 Eh
Virial Ratio 2.00397912
Dispersion correction -0.046146719 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 49.01647 -49.13168 -0.11521
y -44.99318 43.31784 -1.67533
z -9.32813 5.84541 -3.48271
μ [Debye] 9.82769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59570922 Eh
Final Single Point Energy -1960.64185594
CPCM Dielectric -0.05013879 Eh
Nuclear Repulsion 4779.93732543 Eh
Dispersion correction -0.046146719 Eh

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