GENERAL INFO

Title: Flucythrinate_CONF224_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419283
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 1.354234
F2 C27 1.353013
O3 C16 1.429756
O3 C13 1.340278
O4 C13 1.201595
O5 C19 1.384873
O5 C27 1.354920
O6 C23 1.362969
O6 C28 1.368676
N7 C24 1.148083
C8 H34 1.093696
C8 C10 1.519265
C8 C9 1.534336
C8 C13 1.513066
C9 C12 1.523035
C9 C11 1.525991
C9 H35 1.093815
C10 C14 1.392719
C10 C15 1.391916
C11 H36 1.091716
C11 H38 1.092537
C11 H37 1.091020
C12 H39 1.092752
C12 H40 1.090201
C12 H41 1.091060
C14 H42 1.083316
C14 C17 1.386410
C15 C18 1.387377
C15 H43 1.082394
C16 C20 1.506930
C16 C24 1.462778
C16 H44 1.093612
C17 C19 1.384619
C17 H45 1.082370
C18 C19 1.385387
C18 H46 1.082008
C20 C21 1.386514
C20 C22 1.391179
C21 C23 1.389600
C21 H47 1.082899
C22 C25 1.385006
C22 H48 1.083430
C23 C26 1.386566
C25 H49 1.081869
C25 C26 1.387176
C26 H50 1.082251
C27 H51 1.088536
C28 C29 1.389482
C28 C30 1.388422
C29 H52 1.082286
C29 C31 1.387519
C30 H53 1.082895
C30 C32 1.387072
C31 H54 1.082702
C31 C33 1.387981
C32 H55 1.082426
C32 C33 1.388427
C33 H56 1.082055

Solvation input

CPCM Dielectric -0.03654524Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.11623157 Eh
Nuclear Repulsion 3551.41031775 Eh
Electronic Energy -5111.52654932 Eh
One Electron Energy -9194.91771278 Eh
Two Electron Energy 4083.39116346 Eh
Potential Energy -3113.76755530 Eh
Kinetic Energy 1553.65132373 Eh
Virial Ratio 2.00416111
Dispersion correction -0.037733539 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.11224 -19.89395 -0.78171
y -16.40762 14.64299 -1.76463
z -14.09965 14.33766 0.23801
μ [Debye] 4.94289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11623157 Eh
Final Single Point Energy -1560.15396511
CPCM Dielectric -0.03654524 Eh
Nuclear Repulsion 3551.41031775 Eh
Dispersion correction -0.037733539 Eh

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