GENERAL INFO

Title: Flucythrinate_CONF124_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419225
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 1.342682
F2 C27 1.355734
O3 C13 1.342322
O3 C16 1.420628
O4 C13 1.202830
O5 C19 1.372649
O5 C27 1.358787
O6 C28 1.371238
O6 C23 1.369062
N7 C24 1.149983
C8 C10 1.516709
C8 H34 1.094078
C8 C9 1.534993
C8 C13 1.508881
C9 C11 1.525317
C9 H35 1.094025
C9 C12 1.523728
C10 C15 1.394077
C10 C14 1.387037
C11 H38 1.090604
C11 H36 1.090723
C11 H37 1.092311
C12 H40 1.090160
C12 H39 1.092577
C12 H41 1.090590
C14 C17 1.389894
C14 H42 1.082831
C15 C18 1.382460
C15 H43 1.082912
C16 C24 1.463369
C16 C20 1.511936
C16 H44 1.094995
C17 H45 1.081547
C17 C19 1.386613
C18 C19 1.389048
C18 H46 1.082079
C20 C21 1.390397
C20 C22 1.386127
C21 C23 1.385087
C21 H47 1.083682
C22 H48 1.082284
C22 C25 1.388364
C23 C26 1.390178
C25 H49 1.081545
C25 C26 1.384944
C26 H50 1.082436
C27 H51 1.092369
C28 C29 1.389034
C28 C30 1.388892
C29 H52 1.082486
C29 C31 1.386393
C30 H53 1.081664
C30 C32 1.388148
C31 C33 1.388735
C31 H54 1.082082
C32 C33 1.387532
C32 H55 1.082064
C33 H56 1.081627

Solvation input

CPCM Dielectric -0.04606217Eh

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 -1560.10770949 Eh
Nuclear Repulsion 3492.43844584 Eh
Electronic Energy -5052.54615533 Eh
One Electron Energy -9077.06519916 Eh
Two Electron Energy 4024.51904383 Eh
Potential Energy -3113.74236704 Eh
Kinetic Energy 1553.63465755 Eh
Virial Ratio 2.00416639
Dispersion correction -0.036628614 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.71084 -21.44128 0.26956
y -11.60753 10.13191 -1.47563
z -14.85920 13.40620 -1.45300
μ [Debye] 5.30826

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10770949 Eh
Final Single Point Energy -1560.14433811
CPCM Dielectric -0.04606217 Eh
Nuclear Repulsion 3492.43844584 Eh
Dispersion correction -0.036628614 Eh

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