GENERAL INFO

Title: Flucythrinate_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459918
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.353722
F2 C27 1.354289
O3 C13 1.343386
O3 C16 1.426775
O4 C13 1.200917
O5 C19 1.375512
O5 C27 1.351101
O6 C23 1.363519
O6 C28 1.367042
N7 C24 1.148201
C8 C13 1.509263
C8 H34 1.094702
C8 C10 1.517626
C8 C9 1.533791
C9 C11 1.524928
C9 H35 1.094399
C9 C12 1.524479
C10 C15 1.389837
C10 C14 1.390059
C11 H38 1.090482
C11 H36 1.091143
C11 H37 1.092646
C12 H40 1.090413
C12 H39 1.092859
C12 H41 1.091102
C14 H42 1.083017
C14 C17 1.383845
C15 H43 1.083173
C15 C18 1.387675
C16 C24 1.463106
C16 H44 1.094240
C16 C20 1.509910
C17 H45 1.082723
C17 C19 1.387701
C18 H46 1.079466
C18 C19 1.389047
C20 C22 1.386635
C20 C21 1.391120
C21 H47 1.084137
C21 C23 1.385003
C22 H48 1.082206
C22 C25 1.388747
C23 C26 1.391650
C25 C26 1.384738
C25 H49 1.081953
C26 H50 1.082230
C27 H51 1.088521
C28 C30 1.389622
C28 C29 1.389132
C29 H52 1.082188
C29 C31 1.386232
C30 C32 1.388384
C30 H53 1.082652
C31 C33 1.388242
C31 H54 1.082435
C32 C33 1.387776
C32 H55 1.082386
C33 H56 1.081935

Solvation input

CPCM Dielectric -0.03507995Eh

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 -1560.11773715 Eh
Nuclear Repulsion 3498.79458416 Eh
Electronic Energy -5058.91232132 Eh
One Electron Energy -9089.75507678 Eh
Two Electron Energy 4030.84275546 Eh
Potential Energy -3113.76828923 Eh
Kinetic Energy 1553.65055208 Eh
Virial Ratio 2.00416257
Dispersion correction -0.036843244 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.99511 -19.02638 -1.03127
y -9.46269 8.56377 -0.89892
z 1.40998 -2.24891 -0.83893
μ [Debye] 4.07908

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11773715 Eh
Final Single Point Energy -1560.1545804
CPCM Dielectric -0.03507995 Eh
Nuclear Repulsion 3498.79458416 Eh
Dispersion correction -0.036843244 Eh

Report data Creative Commons License
This HTML file Creative Commons License