GENERAL INFO

Title: Pyflubumide_CONF210_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347228
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 1.330684
F2 C21 1.332860
F3 C21 1.336057
F4 C22 1.334865
F5 C22 1.331669
F6 C22 1.327879
O7 C30 1.426792
O7 C13 1.388365
O8 C26 1.213790
O9 C28 1.216222
N10 C28 1.414669
N10 C26 1.389113
N10 C19 1.429459
N11 N12 1.342826
N11 C31 1.336473
N11 C37 1.444585
N12 C32 1.312742
C13 C14 1.539328
C13 C21 1.570415
C13 C22 1.554093
C14 C15 1.410466
C14 C20 1.399724
C15 C18 1.398501
C15 C16 1.517724
C16 H39 1.095576
C16 H38 1.084086
C16 C17 1.537355
C17 C24 1.523422
C17 H40 1.093852
C17 C25 1.524373
C18 H41 1.081713
C18 C19 1.377834
C19 C23 1.381849
C20 C23 1.378948
C20 H42 1.078249
C23 H43 1.081952
C24 H44 1.091244
C24 H46 1.091308
C24 H45 1.091346
C25 H47 1.091679
C25 H48 1.092659
C25 H49 1.091404
C26 C27 1.516646
C27 C34 1.528263
C27 H50 1.089203
C27 C33 1.527257
C28 C29 1.448012
C29 C32 1.418176
C29 C31 1.392310
C30 H51 1.091320
C30 H53 1.090670
C30 H52 1.087497
C31 C35 1.483219
C32 C36 1.486996
C33 H55 1.090456
C33 H54 1.090195
C33 H56 1.090532
C34 H59 1.090024
C34 H58 1.090730
C34 H57 1.090764
C35 H60 1.091437
C35 H61 1.086803
C35 H62 1.090504
C36 H65 1.088592
C36 H63 1.090182
C36 H64 1.090245
C37 H66 1.089493
C37 H67 1.087077
C37 H68 1.085361

Solvation input

CPCM Dielectric -0.05119586Eh

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 -1960.59806906 Eh
Nuclear Repulsion 4634.32120539 Eh
Electronic Energy -6594.91927445 Eh
One Electron Energy -11914.04305092 Eh
Two Electron Energy 5319.12377647 Eh
Potential Energy -3913.38383607 Eh
Kinetic Energy 1952.78576701 Eh
Virial Ratio 2.00400059
Dispersion correction -0.044711125 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 51.57624 -51.55347 0.02277
y 40.81925 -41.44552 -0.62627
z -9.14555 7.41995 -1.72560
μ [Debye] 4.66641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59806906 Eh
Final Single Point Energy -1960.64278019
CPCM Dielectric -0.05119586 Eh
Nuclear Repulsion 4634.32120539 Eh
Dispersion correction -0.044711125 Eh

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