GENERAL INFO

Title: Flucythrinate_CONF656_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419247
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 1.341984
F2 C27 1.355653
O3 C16 1.416138
O3 C13 1.342403
O4 C13 1.200513
O5 C19 1.368984
O5 C27 1.355770
O6 C28 1.365549
O6 C23 1.363070
N7 C24 1.148468
C8 H34 1.093520
C8 C10 1.514594
C8 C9 1.543445
C8 C13 1.509134
C9 C11 1.524944
C9 C12 1.523696
C9 H35 1.094028
C10 C15 1.387757
C10 C14 1.395092
C11 H37 1.092501
C11 H36 1.090880
C11 H38 1.092239
C12 H41 1.090334
C12 H39 1.090967
C12 H40 1.092569
C14 C17 1.382436
C14 H42 1.082311
C15 C18 1.389977
C15 H43 1.083257
C16 C20 1.515851
C16 C24 1.468074
C16 H44 1.093875
C17 C19 1.390031
C17 H45 1.082813
C18 H46 1.081831
C18 C19 1.386393
C20 C21 1.391017
C20 C22 1.387797
C21 C23 1.387790
C21 H47 1.083237
C22 C25 1.387427
C22 H48 1.082270
C23 C26 1.388499
C25 H49 1.081949
C25 C26 1.383591
C26 H50 1.082526
C27 H51 1.092898
C28 C30 1.390052
C28 C29 1.389587
C29 H52 1.082135
C29 C31 1.389039
C30 C32 1.385670
C30 H53 1.082984
C31 H54 1.082540
C31 C33 1.387323
C32 C33 1.388491
C32 H55 1.082203
C33 H56 1.081992

Solvation input

CPCM Dielectric -0.04025354Eh

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 -1560.11767473 Eh
Nuclear Repulsion 3457.05140391 Eh
Electronic Energy -5017.16907863 Eh
One Electron Energy -9005.46447496 Eh
Two Electron Energy 3988.29539633 Eh
Potential Energy -3113.75524330 Eh
Kinetic Energy 1553.63756857 Eh
Virial Ratio 2.00417093
Dispersion correction -0.035525747 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.99450 -23.84917 -0.85467
y -6.76645 5.43616 -1.33029
z -8.48022 7.27145 -1.20877
μ [Debye] 5.05892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11767473 Eh
Final Single Point Energy -1560.15320048
CPCM Dielectric -0.04025354 Eh
Nuclear Repulsion 3457.05140391 Eh
Dispersion correction -0.035525747 Eh

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