GENERAL INFO

Title: Flucythrinate_CONF371_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412380
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 1.341022
F2 C27 1.354707
O3 C13 1.342788
O3 C16 1.421472
O4 C13 1.202937
O5 C19 1.372450
O5 C27 1.361205
O6 C28 1.373688
O6 C23 1.364863
N7 C24 1.150116
C8 C13 1.509342
C8 H34 1.094365
C8 C10 1.516359
C8 C9 1.534072
C9 C12 1.523919
C9 H35 1.094164
C9 C11 1.524844
C10 C15 1.386478
C10 C14 1.393864
C11 H36 1.090724
C11 H37 1.092377
C11 H38 1.090460
C12 H39 1.092603
C12 H41 1.090612
C12 H40 1.090035
C14 H42 1.082941
C14 C17 1.382114
C15 H43 1.082849
C15 C18 1.389887
C16 C20 1.512589
C16 C24 1.463008
C16 H44 1.094943
C17 H45 1.082500
C17 C19 1.389469
C18 H46 1.081445
C18 C19 1.386829
C20 C22 1.387121
C20 C21 1.389396
C21 C23 1.386878
C21 H47 1.083798
C22 H48 1.082432
C22 C25 1.387667
C23 C26 1.390568
C25 H49 1.081691
C25 C26 1.386070
C26 H50 1.082420
C27 H51 1.092442
C28 C30 1.388760
C28 C29 1.386162
C29 H52 1.081967
C29 C31 1.388388
C30 C32 1.387203
C30 H53 1.082961
C31 H54 1.082025
C31 C33 1.387711
C32 C33 1.389135
C32 H55 1.082042
C33 H56 1.081733

Solvation input

CPCM Dielectric -0.04531536Eh

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 -1560.10736798 Eh
Nuclear Repulsion 3449.75436337 Eh
Electronic Energy -5009.86173135 Eh
One Electron Energy -8991.99298189 Eh
Two Electron Energy 3982.13125054 Eh
Potential Energy -3113.73433966 Eh
Kinetic Energy 1553.62697168 Eh
Virial Ratio 2.00417114
Dispersion correction -0.034789427 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.99291 -22.89083 0.10208
y -8.54209 7.41029 -1.13180
z -9.35856 8.54602 -0.81254
μ [Debye] 3.55091

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10736798 Eh
Final Single Point Energy -1560.14215741
CPCM Dielectric -0.04531536 Eh
Nuclear Repulsion 3449.75436337 Eh
Dispersion correction -0.034789427 Eh

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