GENERAL INFO

Title: Pyflubumide_CONF174_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347234
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 1.335591
F2 C21 1.330286
F3 C21 1.332991
F4 C22 1.329894
F5 C22 1.333575
F6 C22 1.331006
O7 C30 1.425596
O7 C13 1.389302
O8 C26 1.214416
O9 C28 1.216912
N10 C19 1.428535
N10 C26 1.393309
N10 C28 1.408725
N11 N12 1.342597
N11 C31 1.334851
N11 C37 1.444919
N12 C32 1.312939
C13 C21 1.571971
C13 C14 1.537834
C13 C22 1.552231
C14 C20 1.398652
C14 C15 1.410808
C15 C16 1.516750
C15 C18 1.396414
C16 H39 1.094879
C16 H38 1.083894
C16 C17 1.538623
C17 H40 1.093830
C17 C25 1.524279
C17 C24 1.523717
C18 C19 1.378356
C18 H41 1.082616
C19 C23 1.381093
C20 C23 1.379507
C20 H42 1.078342
C23 H43 1.082057
C24 H44 1.091337
C24 H45 1.091120
C24 H46 1.091578
C25 H48 1.091545
C25 H49 1.092518
C25 H47 1.091198
C26 C27 1.513228
C27 H50 1.087770
C27 C34 1.520315
C27 C33 1.533921
C28 C29 1.448541
C29 C31 1.392527
C29 C32 1.419658
C30 H52 1.090515
C30 H51 1.087393
C30 H53 1.091323
C31 C35 1.482914
C32 C36 1.487668
C33 H54 1.091016
C33 H55 1.089826
C33 H56 1.090382
C34 H57 1.089850
C34 H58 1.090690
C34 H59 1.089803
C35 H61 1.086856
C35 H62 1.089301
C35 H60 1.091350
C36 H65 1.088780
C36 H64 1.091768
C36 H63 1.089193
C37 H68 1.089132
C37 H66 1.087073
C37 H67 1.085160

Solvation input

CPCM Dielectric -0.05031417Eh

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 -1960.59682195 Eh
Nuclear Repulsion 4616.45721834 Eh
Electronic Energy -6577.05404029 Eh
One Electron Energy -11879.73213005 Eh
Two Electron Energy 5302.67808976 Eh
Potential Energy -3913.39097183 Eh
Kinetic Energy 1952.79414988 Eh
Virial Ratio 2.00399564
Dispersion correction -0.044012422 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 76.83234 -73.07813 3.75421
y -10.05031 7.86927 -2.18104
z 24.78750 -25.43820 -0.65070
μ [Debye] 11.15917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59682195 Eh
Final Single Point Energy -1960.64083437
CPCM Dielectric -0.05031417 Eh
Nuclear Repulsion 4616.45721834 Eh
Dispersion correction -0.044012422 Eh

Report data Creative Commons License
This HTML file Creative Commons License