GENERAL INFO

Title: Flucythrinate_CONF188_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419291
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 1.340223
F2 C27 1.356396
O3 C13 1.343838
O3 C16 1.425606
O4 C13 1.201000
O5 C19 1.368981
O5 C27 1.358255
O6 C23 1.362540
O6 C28 1.369663
N7 C24 1.148360
C8 H34 1.094550
C8 C10 1.517595
C8 C9 1.535465
C8 C13 1.510028
C9 C11 1.525352
C9 H35 1.094220
C9 C12 1.523892
C10 C14 1.389775
C10 C15 1.391022
C11 H36 1.090645
C11 H37 1.091111
C11 H38 1.092698
C12 H40 1.091063
C12 H41 1.092835
C12 H39 1.090314
C14 H42 1.083258
C14 C17 1.388155
C15 C18 1.384338
C15 H43 1.083134
C16 C20 1.510768
C16 H44 1.094474
C16 C24 1.463362
C17 C19 1.389038
C17 H45 1.081351
C18 H46 1.082668
C18 C19 1.388361
C20 C22 1.386452
C20 C21 1.391401
C21 H47 1.083948
C21 C23 1.384670
C22 H48 1.082342
C22 C25 1.389319
C23 C26 1.391774
C25 C26 1.383740
C25 H49 1.081912
C26 H50 1.082355
C27 H51 1.092794
C28 C29 1.389297
C28 C30 1.387288
C29 H52 1.082716
C29 C31 1.386901
C30 H53 1.082881
C30 C32 1.387831
C31 H54 1.082254
C31 C33 1.388384
C32 H55 1.082370
C32 C33 1.387479
C33 H56 1.081886

Solvation input

CPCM Dielectric -0.03506083Eh

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 -1560.11946934 Eh
Nuclear Repulsion 3447.10160206 Eh
Electronic Energy -5007.22107140 Eh
One Electron Energy -8984.89066451 Eh
Two Electron Energy 3977.66959311 Eh
Potential Energy -3113.75256353 Eh
Kinetic Energy 1553.63309419 Eh
Virial Ratio 2.00417497
Dispersion correction -0.035528911 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.02145 -20.28054 -1.25908
y -7.77967 7.78874 0.00907
z 6.01400 -5.85330 0.16071
μ [Debye] 3.22638

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11946934 Eh
Final Single Point Energy -1560.15499825
CPCM Dielectric -0.03506083 Eh
Nuclear Repulsion 3447.10160206 Eh
Dispersion correction -0.035528911 Eh

Report data Creative Commons License
This HTML file Creative Commons License