GENERAL INFO

Title: Pyflubumide_CONF259_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347224
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 1.336433
F2 C21 1.330081
F3 C21 1.332392
F4 C22 1.330766
F5 C22 1.327952
F6 C22 1.334877
O7 C13 1.388354
O7 C30 1.426399
O8 C26 1.210710
O9 C28 1.213918
N10 C26 1.403305
N10 C19 1.418007
N10 C28 1.414441
N11 C31 1.336759
N11 N12 1.341927
N11 C37 1.443941
N12 C32 1.313434
C13 C14 1.538542
C13 C21 1.571763
C13 C22 1.552338
C14 C15 1.408092
C14 C20 1.399642
C15 C16 1.516677
C15 C18 1.397696
C16 H39 1.094663
C16 H38 1.084281
C16 C17 1.539348
C17 H40 1.094572
C17 C24 1.524183
C17 C25 1.523779
C18 C19 1.380992
C18 H41 1.082681
C19 C23 1.386819
C20 C23 1.377953
C20 H42 1.078719
C23 H43 1.082356
C24 H44 1.090849
C24 H46 1.091999
C24 H45 1.090831
C25 H47 1.091272
C25 H48 1.091433
C25 H49 1.092528
C26 C27 1.512198
C27 H50 1.088892
C27 C33 1.532358
C27 C34 1.522312
C28 C29 1.451769
C29 C32 1.416727
C29 C31 1.391423
C30 H53 1.090199
C30 H51 1.091110
C30 H52 1.087345
C31 C35 1.482432
C32 C36 1.486653
C33 H54 1.089900
C33 H55 1.090770
C33 H56 1.090172
C34 H57 1.090065
C34 H58 1.090879
C34 H59 1.089907
C35 H60 1.091490
C35 H62 1.090773
C35 H61 1.086608
C36 H65 1.088718
C36 H64 1.090142
C36 H63 1.091064
C37 H67 1.085000
C37 H68 1.089207
C37 H66 1.088627

Solvation input

CPCM Dielectric -0.05374861Eh

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 -1960.59462548 Eh
Nuclear Repulsion 4796.94632254 Eh
Electronic Energy -6757.54094802 Eh
One Electron Energy -12237.71147119 Eh
Two Electron Energy 5480.17052317 Eh
Potential Energy -3913.38503103 Eh
Kinetic Energy 1952.79040556 Eh
Virial Ratio 2.00399645
Dispersion correction -0.048237065 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 46.88277 -49.29720 -2.41444
y 18.30487 -18.53621 -0.23133
z 18.11152 -18.28876 -0.17724
μ [Debye] 6.18155

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59462548 Eh
Final Single Point Energy -1960.64286254
CPCM Dielectric -0.05374861 Eh
Nuclear Repulsion 4796.94632254 Eh
Dispersion correction -0.048237065 Eh

Report data Creative Commons License
This HTML file Creative Commons License