GENERAL INFO

Title: Flucythrinate_CONF524_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412371
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 1.352358
F2 C27 1.354487
O3 C16 1.421040
O3 C13 1.336232
O4 C13 1.203929
O5 C19 1.390624
O5 C27 1.358022
O6 C23 1.366557
O6 C28 1.376388
N7 C24 1.150402
C8 C9 1.539687
C8 H34 1.093442
C8 C10 1.515805
C8 C13 1.511083
C9 H35 1.093736
C9 C12 1.523374
C9 C11 1.524993
C10 C14 1.390623
C10 C15 1.393423
C11 H37 1.090464
C11 H38 1.092253
C11 H36 1.091421
C12 H39 1.090510
C12 H40 1.092359
C12 H41 1.090337
C14 H42 1.082793
C14 C17 1.387133
C15 C18 1.385199
C15 H43 1.082160
C16 C20 1.507631
C16 H44 1.094225
C16 C24 1.466878
C17 C19 1.383289
C17 H45 1.081967
C18 H46 1.082140
C18 C19 1.384909
C20 C21 1.391093
C20 C22 1.385834
C21 C23 1.385947
C21 H47 1.084102
C22 H48 1.082238
C22 C25 1.389038
C23 C26 1.390907
C25 H49 1.081534
C25 C26 1.384055
C26 H50 1.082475
C27 H51 1.087151
C28 C30 1.389624
C28 C29 1.386648
C29 C31 1.388581
C29 H52 1.082700
C30 H53 1.082913
C30 C32 1.387334
C31 H54 1.082143
C31 C33 1.387958
C32 H55 1.082077
C32 C33 1.389490
C33 H56 1.081822

Solvation input

CPCM Dielectric -0.04640196Eh

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 -1560.10608983 Eh
Nuclear Repulsion 3422.95218031 Eh
Electronic Energy -4983.05827014 Eh
One Electron Energy -8937.27185011 Eh
Two Electron Energy 3954.21357997 Eh
Potential Energy -3113.74425402 Eh
Kinetic Energy 1553.63816419 Eh
Virial Ratio 2.00416308
Dispersion correction -0.034268798 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.81359 -15.92495 -0.11136
y 1.94597 -1.90916 0.03681
z -22.18730 19.58214 -2.60516
μ [Debye] 6.62850

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10608983 Eh
Final Single Point Energy -1560.14035863
CPCM Dielectric -0.04640196 Eh
Nuclear Repulsion 3422.95218031 Eh
Dispersion correction -0.034268798 Eh

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