GENERAL INFO

Title: Pyflubumide_CONF104_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347255
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 1.334862
F2 C21 1.330860
F3 C21 1.334060
F4 C22 1.331072
F5 C22 1.329851
F6 C22 1.333283
O7 C30 1.425821
O7 C13 1.390034
O8 C26 1.209449
O9 C28 1.215953
N10 C28 1.403049
N10 C19 1.423789
N10 C26 1.411193
N11 C31 1.338716
N11 C37 1.444016
N11 N12 1.341429
N12 C32 1.313631
C13 C14 1.536691
C13 C21 1.571432
C13 C22 1.548646
C14 C20 1.399132
C14 C15 1.408182
C15 C16 1.515783
C15 C18 1.395938
C16 H39 1.094894
C16 H38 1.084440
C16 C17 1.538680
C17 H40 1.093774
C17 C24 1.522965
C17 C25 1.523850
C18 H41 1.082160
C18 C19 1.380099
C19 C23 1.385119
C20 C23 1.377913
C20 H42 1.078552
C23 H43 1.081914
C24 H45 1.091213
C24 H46 1.091270
C24 H44 1.091462
C25 H47 1.092625
C25 H48 1.091157
C25 H49 1.091560
C26 C27 1.516096
C27 H50 1.089492
C27 C34 1.522041
C27 C33 1.531963
C28 C29 1.456048
C29 C31 1.389582
C29 C32 1.415799
C30 H51 1.091245
C30 H52 1.087278
C30 H53 1.091063
C31 C35 1.481999
C32 C36 1.486419
C33 H55 1.091286
C33 H54 1.089535
C33 H56 1.089733
C34 H57 1.089470
C34 H58 1.089846
C34 H59 1.090591
C35 H61 1.091264
C35 H60 1.086214
C35 H62 1.091951
C36 H64 1.090695
C36 H65 1.090044
C36 H63 1.088378
C37 H66 1.088663
C37 H68 1.085005
C37 H67 1.089186

Solvation input

CPCM Dielectric -0.04940275Eh

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 -1960.59464306 Eh
Nuclear Repulsion 4779.69164629 Eh
Electronic Energy -6740.28628935 Eh
One Electron Energy -12203.97727863 Eh
Two Electron Energy 5463.69098927 Eh
Potential Energy -3913.39710330 Eh
Kinetic Energy 1952.80246024 Eh
Virial Ratio 2.00399026
Dispersion correction -0.046482703 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 49.27395 -49.30749 -0.03355
y -47.43609 44.84341 -2.59268
z -1.18066 -1.81066 -2.99132
μ [Debye] 10.06215

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59464306 Eh
Final Single Point Energy -1960.64112576
CPCM Dielectric -0.04940275 Eh
Nuclear Repulsion 4779.69164629 Eh
Dispersion correction -0.046482703 Eh

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