GENERAL INFO

Title: Flucythrinate_CONF690_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459936
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 1.356197
F2 C27 1.341991
O3 C16 1.424899
O3 C13 1.343139
O4 C13 1.201104
O5 C27 1.357200
O5 C19 1.370994
O6 C28 1.369228
O6 C23 1.361481
N7 C24 1.148376
C8 C13 1.509638
C8 H34 1.094602
C8 C10 1.518989
C8 C9 1.533544
C9 C12 1.524066
C9 C11 1.525589
C9 H35 1.094359
C10 C14 1.391301
C10 C15 1.390569
C11 H37 1.092747
C11 H36 1.091161
C11 H38 1.090680
C12 H39 1.092900
C12 H40 1.090530
C12 H41 1.091098
C14 H42 1.083088
C14 C17 1.384231
C15 H43 1.083163
C15 C18 1.388071
C16 C20 1.510100
C16 C24 1.463140
C16 H44 1.094263
C17 C19 1.387762
C17 H45 1.082712
C18 H46 1.081889
C18 C19 1.388243
C20 C22 1.391484
C20 C21 1.384978
C21 H47 1.083375
C21 C23 1.390549
C22 H48 1.083025
C22 C25 1.384073
C23 C26 1.388301
C25 C26 1.388314
C25 H49 1.081947
C26 H50 1.082117
C27 H51 1.092815
C28 C29 1.389439
C28 C30 1.387163
C29 C31 1.387370
C29 H52 1.082989
C30 C32 1.387469
C30 H53 1.082933
C31 C33 1.388774
C31 H54 1.082354
C32 C33 1.387778
C32 H55 1.082359
C33 H56 1.082031

Solvation input

CPCM Dielectric -0.03758112Eh

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 -1560.11906872 Eh
Nuclear Repulsion 3423.67037952 Eh
Electronic Energy -4983.78944824 Eh
One Electron Energy -8938.26159843 Eh
Two Electron Energy 3954.47215019 Eh
Potential Energy -3113.75805326 Eh
Kinetic Energy 1553.63898454 Eh
Virial Ratio 2.00417091
Dispersion correction -0.034991758 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.18756 -18.98677 -0.79922
y -12.12335 10.12739 -1.99597
z -16.30817 15.21451 -1.09366
μ [Debye] 6.13133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11906872 Eh
Final Single Point Energy -1560.15406048
CPCM Dielectric -0.03758112 Eh
Nuclear Repulsion 3423.67037952 Eh
Dispersion correction -0.034991758 Eh

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