GENERAL INFO

Title: Flucythrinate_CONF496_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412373
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 1.355485
F2 C27 1.343486
O3 C16 1.422724
O3 C13 1.344088
O4 C13 1.201985
O5 C19 1.375842
O5 C27 1.361151
O6 C23 1.366245
O6 C28 1.372666
N7 C24 1.150304
C8 C13 1.509442
C8 H34 1.095932
C8 C10 1.513579
C8 C9 1.543944
C9 H35 1.094400
C9 C12 1.523976
C9 C11 1.524617
C10 C14 1.394875
C10 C15 1.388692
C11 H37 1.090767
C11 H36 1.091248
C11 H38 1.091684
C12 H41 1.089067
C12 H40 1.091185
C12 H39 1.091086
C14 H42 1.083165
C14 C17 1.383851
C15 C18 1.389263
C15 H43 1.082807
C16 C20 1.509615
C16 H44 1.094255
C16 C24 1.462852
C17 H45 1.082403
C17 C19 1.388494
C18 H46 1.081522
C18 C19 1.386798
C20 C22 1.385972
C20 C21 1.389944
C21 H47 1.083157
C21 C23 1.386187
C22 H48 1.082148
C22 C25 1.388283
C23 C26 1.390135
C25 H49 1.081530
C25 C26 1.384722
C26 H50 1.082429
C27 H51 1.092217
C28 C29 1.387652
C28 C30 1.389611
C29 H52 1.082269
C29 C31 1.387613
C30 H53 1.082227
C30 C32 1.387553
C31 H54 1.081426
C31 C33 1.387574
C32 H55 1.081804
C32 C33 1.387861
C33 H56 1.081544

Solvation input

CPCM Dielectric -0.04172184Eh

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 -1560.10581429 Eh
Nuclear Repulsion 3461.26904884 Eh
Electronic Energy -5021.37486313 Eh
One Electron Energy -9013.44315530 Eh
Two Electron Energy 3992.06829217 Eh
Potential Energy -3113.71930513 Eh
Kinetic Energy 1553.61349084 Eh
Virial Ratio 2.00417885
Dispersion correction -0.035838729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.43637 -22.57919 0.85718
y -6.05301 5.64301 -0.41000
z -3.94016 3.99768 0.05753
μ [Debye] 2.41960

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10581429 Eh
Final Single Point Energy -1560.14165302
CPCM Dielectric -0.04172184 Eh
Nuclear Repulsion 3461.26904884 Eh
Dispersion correction -0.035838729 Eh

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