GENERAL INFO

Title: Flucythrinate_CONF744_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412351
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 1.356094
F2 C27 1.342432
O3 C16 1.428923
O3 C13 1.345099
O4 C13 1.202509
O5 C27 1.361816
O5 C19 1.375954
O6 C23 1.365976
O6 C28 1.373194
N7 C24 1.149986
C8 H34 1.094481
C8 C13 1.508106
C8 C10 1.518593
C8 C9 1.533688
C9 C11 1.525020
C9 H35 1.094166
C9 C12 1.523663
C10 C15 1.390850
C10 C14 1.390829
C11 H36 1.090189
C11 H38 1.092334
C11 H37 1.090779
C12 H40 1.090183
C12 H41 1.090757
C12 H39 1.092459
C14 H42 1.082831
C14 C17 1.385040
C15 C18 1.387385
C15 H43 1.082966
C16 C24 1.461195
C16 C20 1.509424
C16 H44 1.093615
C17 H45 1.082432
C17 C19 1.387216
C18 C19 1.387957
C18 H46 1.081593
C20 C22 1.391109
C20 C21 1.387848
C21 C23 1.390036
C21 H47 1.082636
C22 H48 1.083103
C22 C25 1.385008
C23 C26 1.387630
C25 H49 1.081616
C25 C26 1.386475
C26 H50 1.082394
C27 H51 1.092064
C28 C29 1.389215
C28 C30 1.387729
C29 H52 1.082702
C29 C31 1.387942
C30 C32 1.387408
C30 H53 1.082712
C31 H54 1.082101
C31 C33 1.388720
C32 H55 1.082127
C32 C33 1.388207
C33 H56 1.081692

Solvation input

CPCM Dielectric -0.04194041Eh

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 -1560.10566739 Eh
Nuclear Repulsion 3417.20367319 Eh
Electronic Energy -4977.30934057 Eh
One Electron Energy -8925.74716746 Eh
Two Electron Energy 3948.43782689 Eh
Potential Energy -3113.71495763 Eh
Kinetic Energy 1553.60929024 Eh
Virial Ratio 2.00418147
Dispersion correction -0.034609482 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.02265 -21.09637 -0.07371
y -3.30390 1.89125 -1.41266
z -23.92522 22.48679 -1.43843
μ [Debye] 5.12794

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10566739 Eh
Final Single Point Energy -1560.14027687
CPCM Dielectric -0.04194041 Eh
Nuclear Repulsion 3417.20367319 Eh
Dispersion correction -0.034609482 Eh

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