GENERAL INFO

Title: Flucythrinate_CONF253_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412391
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H23F2NO4
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 C27 1.354750
F2 C27 1.340887
O3 C13 1.346738
O3 C16 1.422532
O4 C13 1.201560
O5 C19 1.374573
O5 C27 1.365114
O6 C23 1.369698
O6 C28 1.371588
N7 C24 1.150008
C8 C10 1.516629
C8 C9 1.535019
C8 H34 1.095126
C8 C13 1.510436
C9 H35 1.094230
C9 C11 1.525346
C9 C12 1.524314
C10 C15 1.393277
C10 C14 1.387176
C11 H38 1.090730
C11 H36 1.092268
C11 H37 1.089966
C12 H41 1.090669
C12 H39 1.092550
C12 H40 1.090036
C14 H42 1.082785
C14 C17 1.389305
C15 H43 1.083256
C15 C18 1.383309
C16 C20 1.511939
C16 H44 1.094631
C16 C24 1.463545
C17 H45 1.081570
C17 C19 1.387272
C18 C19 1.388882
C18 H46 1.082415
C20 C22 1.385792
C20 C21 1.392571
C21 H47 1.083508
C21 C23 1.382221
C22 H48 1.082147
C22 C25 1.390432
C23 C26 1.390912
C25 H49 1.081514
C25 C26 1.383297
C26 H50 1.082502
C27 H51 1.091298
C28 C29 1.387894
C28 C30 1.389538
C29 C31 1.386867
C29 H52 1.082535
C30 H53 1.082429
C30 C32 1.388343
C31 H54 1.081962
C31 C33 1.388435
C32 H55 1.082040
C32 C33 1.388328
C33 H56 1.081638

Solvation input

CPCM Dielectric -0.04134807Eh

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 -1560.10605192 Eh
Nuclear Repulsion 3463.09552926 Eh
Electronic Energy -5023.20158118 Eh
One Electron Energy -9016.72881468 Eh
Two Electron Energy 3993.52723350 Eh
Potential Energy -3113.71470747 Eh
Kinetic Energy 1553.60865556 Eh
Virial Ratio 2.00418213
Dispersion correction -0.036417330 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.27230 -19.86524 -1.59294
y -7.65857 7.78975 0.13118
z 7.46633 -6.41147 1.05487
μ [Debye] 4.86766

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10605192 Eh
Final Single Point Energy -1560.14246925
CPCM Dielectric -0.04134807 Eh
Nuclear Repulsion 3463.09552926 Eh
Dispersion correction -0.036417330 Eh

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