GENERAL INFO

Title: Flucythrinate_CONF569_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459995
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 1.342951
F2 C27 1.357807
O3 C13 1.344307
O3 C16 1.428175
O4 C13 1.202503
O5 C19 1.380456
O5 C27 1.360487
O6 C28 1.372267
O6 C23 1.367654
N7 C24 1.150076
C8 C13 1.508080
C8 H34 1.094417
C8 C10 1.518068
C8 C9 1.533890
C9 C11 1.525045
C9 C12 1.524016
C9 H35 1.094131
C10 C15 1.388450
C10 C14 1.393824
C11 H38 1.090444
C11 H37 1.092280
C11 H36 1.090706
C12 H39 1.090156
C12 H40 1.090654
C12 H41 1.092547
C14 H42 1.082798
C14 C17 1.384313
C15 H43 1.082691
C15 C18 1.388450
C16 C24 1.462104
C16 H44 1.093958
C16 C20 1.509019
C17 H45 1.082202
C17 C19 1.386077
C18 H46 1.081703
C18 C19 1.385506
C20 C22 1.386682
C20 C21 1.391795
C21 H47 1.084124
C21 C23 1.384257
C22 H48 1.082065
C22 C25 1.388966
C23 C26 1.391618
C25 H49 1.081516
C25 C26 1.384330
C26 H50 1.082378
C27 H51 1.092211
C28 C29 1.389792
C28 C30 1.387787
C29 C31 1.387728
C29 H52 1.082538
C30 H53 1.081735
C30 C32 1.387338
C31 C33 1.388337
C31 H54 1.082099
C32 C33 1.388131
C32 H55 1.082045
C33 H56 1.081658

Solvation input

CPCM Dielectric -0.04261281Eh

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 -1560.10582343 Eh
Nuclear Repulsion 3456.22095160 Eh
Electronic Energy -5016.32677503 Eh
One Electron Energy -9004.39984190 Eh
Two Electron Energy 3988.07306687 Eh
Potential Energy -3113.73351557 Eh
Kinetic Energy 1553.62769215 Eh
Virial Ratio 2.00416968
Dispersion correction -0.035933475 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.77389 -22.46490 0.30899
y -7.33876 5.95337 -1.38539
z -6.28272 4.89288 -1.38984
μ [Debye] 5.04944

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10582343 Eh
Final Single Point Energy -1560.1417569
CPCM Dielectric -0.04261281 Eh
Nuclear Repulsion 3456.2209516 Eh
Dispersion correction -0.035933475 Eh

Report data Creative Commons License
This HTML file Creative Commons License