GENERAL INFO

Title: Flucythrinate_CONF208_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459966
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 1.355895
F2 C27 1.342593
O3 C13 1.342872
O3 C16 1.421166
O4 C13 1.202855
O5 C19 1.376023
O5 C27 1.361657
O6 C23 1.362645
O6 C28 1.374062
N7 C24 1.150179
C8 C13 1.509549
C8 H34 1.094443
C8 C10 1.516557
C8 C9 1.535016
C9 C12 1.523849
C9 H35 1.094123
C9 C11 1.524925
C10 C14 1.386957
C10 C15 1.394015
C11 H36 1.090699
C11 H37 1.092299
C11 H38 1.090453
C12 H41 1.092564
C12 H40 1.090688
C12 H39 1.089993
C14 H42 1.082851
C14 C17 1.389848
C15 H43 1.082982
C15 C18 1.383031
C16 C24 1.463042
C16 C20 1.512696
C16 H44 1.095074
C17 H45 1.081492
C17 C19 1.386285
C18 H46 1.082458
C18 C19 1.388478
C20 C22 1.387736
C20 C21 1.387744
C21 C23 1.388070
C21 H47 1.083825
C22 H48 1.082409
C22 C25 1.386763
C23 C26 1.390318
C25 H49 1.081791
C25 C26 1.387153
C26 H50 1.082079
C27 H51 1.092616
C28 C30 1.388490
C28 C29 1.385452
C29 H52 1.082424
C29 C31 1.388700
C30 C32 1.387166
C30 H53 1.082997
C31 C33 1.387718
C31 H54 1.082029
C32 H55 1.082111
C32 C33 1.389429
C33 H56 1.081708

Solvation input

CPCM Dielectric -0.04257331Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.10774841 Eh
Nuclear Repulsion 3436.79328279 Eh
Electronic Energy -4996.90103119 Eh
One Electron Energy -8965.00923833 Eh
Two Electron Energy 3968.10820714 Eh
Potential Energy -3113.72918415 Eh
Kinetic Energy 1553.62143575 Eh
Virial Ratio 2.00417496
Dispersion correction -0.034998611 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.60712 -22.43071 0.17641
y -5.32041 5.51550 0.19509
z -11.85182 10.88520 -0.96661
μ [Debye] 2.54627

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10774841 Eh
Final Single Point Energy -1560.14274702
CPCM Dielectric -0.04257331 Eh
Nuclear Repulsion 3436.79328279 Eh
Dispersion correction -0.034998611 Eh

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