GENERAL INFO

Title: Pyflubumide_CONF173_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347235
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 1.336211
F2 C21 1.330105
F3 C21 1.332636
F4 C22 1.329766
F5 C22 1.333713
F6 C22 1.330815
O7 C30 1.426303
O7 C13 1.388850
O8 C26 1.213751
O9 C28 1.215584
N10 C28 1.410946
N10 C19 1.424102
N10 C26 1.392547
N11 C37 1.445656
N11 N12 1.342602
N11 C31 1.334046
N12 C32 1.313982
C13 C14 1.537475
C13 C21 1.570415
C13 C22 1.550393
C14 C20 1.399964
C14 C15 1.408593
C15 C18 1.397641
C15 C16 1.516656
C16 H39 1.094904
C16 H38 1.084156
C16 C17 1.538245
C17 H40 1.093819
C17 C24 1.523364
C17 C25 1.524137
C18 H41 1.082593
C18 C19 1.379260
C19 C23 1.383862
C20 H42 1.078264
C20 C23 1.378189
C23 H43 1.081865
C24 H45 1.091747
C24 H46 1.091348
C24 H44 1.091375
C25 H48 1.091131
C25 H49 1.091511
C25 H47 1.092565
C26 C27 1.514407
C27 H50 1.088472
C27 C33 1.533897
C27 C34 1.521566
C28 C29 1.448270
C29 C32 1.419571
C29 C31 1.392339
C30 H52 1.090342
C30 H53 1.091230
C30 H51 1.087235
C31 C35 1.481984
C32 C36 1.489066
C33 H54 1.090964
C33 H55 1.090284
C33 H56 1.089955
C34 H58 1.090308
C34 H57 1.090146
C34 H59 1.090022
C35 H62 1.089263
C35 H60 1.091474
C35 H61 1.087380
C36 H64 1.090845
C36 H65 1.088926
C36 H63 1.088990
C37 H68 1.084986
C37 H66 1.088780
C37 H67 1.087829

Solvation input

CPCM Dielectric -0.04975514Eh

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 -1960.59691113 Eh
Nuclear Repulsion 4633.51695773 Eh
Electronic Energy -6594.11386887 Eh
One Electron Energy -11913.58744617 Eh
Two Electron Energy 5319.47357731 Eh
Potential Energy -3913.39242681 Eh
Kinetic Energy 1952.79551568 Eh
Virial Ratio 2.00399499
Dispersion correction -0.044371002 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 73.80416 -70.28190 3.52225
y 32.31303 -30.79921 1.51382
z 7.17017 -7.30104 -0.13088
μ [Debye] 9.75039

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59691113 Eh
Final Single Point Energy -1960.64128214
CPCM Dielectric -0.04975514 Eh
Nuclear Repulsion 4633.51695773 Eh
Dispersion correction -0.044371002 Eh

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