GENERAL INFO

Title: Pyflubumide_CONF670_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347193
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 1.331616
F2 C21 1.333752
F3 C21 1.329576
F4 C22 1.335406
F5 C22 1.333498
F6 C22 1.330630
O7 C30 1.426424
O7 C13 1.389791
O8 C26 1.208310
O9 C28 1.215102
N10 C26 1.411531
N10 C19 1.419446
N10 C28 1.407380
N11 C37 1.444420
N11 N12 1.340949
N11 C31 1.338164
N12 C32 1.313705
C13 C22 1.570570
C13 C14 1.536742
C13 C21 1.551093
C14 C15 1.407273
C14 C20 1.400524
C15 C16 1.515845
C15 C18 1.396594
C16 H38 1.094879
C16 H39 1.083626
C16 C17 1.538194
C17 C25 1.523468
C17 H40 1.093904
C17 C24 1.523647
C18 C19 1.380904
C18 H41 1.083347
C19 C23 1.386022
C20 C23 1.377782
C20 H42 1.078788
C23 H43 1.081581
C24 H44 1.092572
C24 H45 1.091100
C24 H46 1.091579
C25 H49 1.091290
C25 H48 1.091461
C25 H47 1.091420
C26 C27 1.513842
C27 C33 1.522449
C27 H50 1.088923
C27 C34 1.532388
C28 C29 1.457201
C29 C31 1.390468
C29 C32 1.416898
C30 H51 1.091383
C30 H52 1.091055
C30 H53 1.087406
C31 C35 1.482563
C32 C36 1.486705
C33 H56 1.090584
C33 H55 1.089839
C33 H54 1.090168
C34 H58 1.089906
C34 H57 1.090631
C34 H59 1.090294
C35 H61 1.091339
C35 H62 1.086008
C35 H60 1.092123
C36 H65 1.089817
C36 H64 1.088379
C36 H63 1.090196
C37 H66 1.084971
C37 H68 1.088861
C37 H67 1.089102

Solvation input

CPCM Dielectric -0.05808869Eh

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 -1960.59419245 Eh
Nuclear Repulsion 4791.49818837 Eh
Electronic Energy -6752.09238082 Eh
One Electron Energy -12226.05320713 Eh
Two Electron Energy 5473.96082632 Eh
Potential Energy -3913.38754445 Eh
Kinetic Energy 1952.79335200 Eh
Virial Ratio 2.00399471
Dispersion correction -0.047648204 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 41.80939 -44.47431 -2.66493
y -4.46472 5.95481 1.49009
z 37.62674 -36.04057 1.58617
μ [Debye] 8.74547

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59419245 Eh
Final Single Point Energy -1960.64184065
CPCM Dielectric -0.05808869 Eh
Nuclear Repulsion 4791.49818837 Eh
Dispersion correction -0.047648204 Eh

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