GENERAL INFO

Title: Pyflubumide_CONF613_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347196
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 1.336106
F2 C21 1.329941
F3 C21 1.333390
F4 C22 1.332472
F5 C22 1.329173
F6 C22 1.333722
O7 C30 1.425658
O7 C13 1.388838
O8 C26 1.208608
O9 C28 1.212593
N10 C26 1.406570
N10 C19 1.424831
N10 C28 1.407239
N11 C31 1.340382
N11 N12 1.339636
N11 C37 1.443896
N12 C32 1.315436
C13 C21 1.569094
C13 C14 1.538598
C13 C22 1.554296
C14 C20 1.399129
C14 C15 1.412662
C15 C16 1.517930
C15 C18 1.394684
C16 H39 1.083539
C16 C17 1.537108
C16 H38 1.094817
C17 C25 1.522598
C17 C24 1.524258
C17 H40 1.094180
C18 H41 1.082068
C18 C19 1.380707
C19 C23 1.381862
C20 H42 1.077557
C20 C23 1.379389
C23 H43 1.081936
C24 H45 1.091500
C24 H46 1.092586
C24 H44 1.091127
C25 H49 1.091353
C25 H48 1.091723
C25 H47 1.091538
C26 C27 1.512868
C27 C33 1.532927
C27 C34 1.519840
C27 H50 1.090328
C28 C29 1.463343
C29 C32 1.413266
C29 C31 1.386620
C30 H51 1.090573
C30 H53 1.087574
C30 H52 1.091174
C31 C35 1.482342
C32 C36 1.486408
C33 H54 1.090732
C33 H55 1.089828
C33 H56 1.090275
C34 H59 1.089910
C34 H58 1.089748
C34 H57 1.090033
C35 H60 1.091130
C35 H62 1.091724
C35 H61 1.086624
C36 H63 1.087915
C36 H65 1.089289
C36 H64 1.090985
C37 H68 1.085092
C37 H67 1.088562
C37 H66 1.089100

Solvation input

CPCM Dielectric -0.05666209Eh

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 -1960.59288522 Eh
Nuclear Repulsion 4837.01589468 Eh
Electronic Energy -6797.60877989 Eh
One Electron Energy -12317.51868665 Eh
Two Electron Energy 5519.90990675 Eh
Potential Energy -3913.39568494 Eh
Kinetic Energy 1952.80279972 Eh
Virial Ratio 2.00398918
Dispersion correction -0.047842799 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.58908 -45.44086 -2.85178
y 5.47936 -6.42504 -0.94568
z 36.55689 -36.00415 0.55273
μ [Debye] 7.76497

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59288522 Eh
Final Single Point Energy -1960.64072802
CPCM Dielectric -0.05666209 Eh
Nuclear Repulsion 4837.01589468 Eh
Dispersion correction -0.047842799 Eh

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