GENERAL INFO

Title: Flucythrinate_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460015
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 1.353565
F2 C27 1.354212
O3 C16 1.426214
O3 C13 1.343610
O4 C13 1.203097
O5 C19 1.380317
O5 C27 1.356388
O6 C28 1.374294
O6 C23 1.366971
N7 C24 1.149878
C8 C13 1.507850
C8 H34 1.094304
C8 C10 1.518233
C8 C9 1.533883
C9 C12 1.523907
C9 C11 1.524953
C9 H35 1.094176
C10 C14 1.390055
C10 C15 1.390547
C11 H38 1.092258
C11 H37 1.090676
C11 H36 1.090413
C12 H39 1.092381
C12 H40 1.090202
C12 H41 1.090717
C14 H42 1.082783
C14 C17 1.384362
C15 H43 1.082847
C15 C18 1.388069
C16 C24 1.462123
C16 C20 1.509465
C16 H44 1.094139
C17 C19 1.388110
C17 H45 1.082429
C18 C19 1.389043
C18 H46 1.079635
C20 C22 1.391213
C20 C21 1.385499
C21 H47 1.083057
C21 C23 1.389528
C22 H48 1.082813
C22 C25 1.384338
C23 C26 1.387876
C25 C26 1.387978
C25 H49 1.081479
C26 H50 1.081853
C27 H51 1.088113
C28 C29 1.386766
C28 C30 1.389420
C29 H52 1.082496
C29 C31 1.387651
C30 C32 1.387319
C30 H53 1.082920
C31 C33 1.387876
C31 H54 1.081947
C32 C33 1.388923
C32 H55 1.082068
C33 H56 1.081638

Solvation input

CPCM Dielectric -0.04126816Eh

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 -1560.10497843 Eh
Nuclear Repulsion 3457.69372340 Eh
Electronic Energy -5017.79870183 Eh
One Electron Energy -9007.06425458 Eh
Two Electron Energy 3989.26555275 Eh
Potential Energy -3113.72017222 Eh
Kinetic Energy 1553.61519379 Eh
Virial Ratio 2.00417721
Dispersion correction -0.035832925 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.54421 -16.96133 -1.41712
y -11.99423 10.18613 -1.80810
z -12.79553 12.87493 0.07940
μ [Debye] 5.84269

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10497843 Eh
Final Single Point Energy -1560.14081136
CPCM Dielectric -0.04126816 Eh
Nuclear Repulsion 3457.6937234 Eh
Dispersion correction -0.035832925 Eh

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