GENERAL INFO

Title: Flucythrinate_CONF740_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412425
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 1.355943
F2 C27 1.341290
O3 C16 1.426178
O3 C13 1.342764
O4 C13 1.201121
O5 C19 1.369606
O5 C27 1.356442
O6 C23 1.362054
O6 C28 1.369879
N7 C24 1.148318
C8 H34 1.095209
C8 C13 1.511122
C8 C10 1.517245
C8 C9 1.533622
C9 C11 1.525434
C9 H35 1.094311
C9 C12 1.524308
C10 C15 1.389925
C10 C14 1.391078
C11 H38 1.090306
C11 H37 1.092801
C11 H36 1.091051
C12 H40 1.092993
C12 H39 1.091152
C12 H41 1.090240
C14 H42 1.083089
C14 C17 1.383202
C15 H43 1.083485
C15 C18 1.388698
C16 C24 1.463622
C16 C20 1.510537
C16 H44 1.094472
C17 H45 1.082754
C17 C19 1.388294
C18 C19 1.388177
C18 H46 1.081639
C20 C22 1.390243
C20 C21 1.386482
C21 C23 1.389555
C21 H47 1.082940
C22 H48 1.083231
C22 C25 1.385464
C23 C26 1.388284
C25 H49 1.081715
C25 C26 1.386504
C26 H50 1.082771
C27 H51 1.092672
C28 C30 1.387108
C28 C29 1.390078
C29 C31 1.387322
C29 H52 1.083244
C30 H53 1.082986
C30 C32 1.387567
C31 H54 1.082497
C31 C33 1.388666
C32 H55 1.082383
C32 C33 1.387898
C33 H56 1.082014

Solvation input

CPCM Dielectric -0.03684691Eh

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 -1560.11861516 Eh
Nuclear Repulsion 3398.11597872 Eh
Electronic Energy -4958.23459388 Eh
One Electron Energy -8887.23840385 Eh
Two Electron Energy 3929.00380997 Eh
Potential Energy -3113.76238662 Eh
Kinetic Energy 1553.64377146 Eh
Virial Ratio 2.00416752
Dispersion correction -0.034128253 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.94512 -18.17334 -0.22822
y -3.84241 2.36442 -1.47799
z -31.02743 28.95939 -2.06803
μ [Debye] 6.48696

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11861516 Eh
Final Single Point Energy -1560.15274341
CPCM Dielectric -0.03684691 Eh
Nuclear Repulsion 3398.11597872 Eh
Dispersion correction -0.034128253 Eh

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