GENERAL INFO

Title: Flucythrinate_CONF690_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460009
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 1.356150
F2 C27 1.341924
O3 C16 1.425867
O3 C13 1.344193
O4 C13 1.202887
O5 C27 1.361478
O5 C19 1.375326
O6 C28 1.373874
O6 C23 1.365759
N7 C24 1.150129
C8 C13 1.508457
C8 H34 1.094351
C8 C10 1.518897
C8 C9 1.532966
C9 C12 1.523847
C9 C11 1.525309
C9 H35 1.094221
C10 C14 1.391153
C10 C15 1.390624
C11 H37 1.092376
C11 H36 1.090763
C11 H38 1.090449
C12 H39 1.092549
C12 H40 1.090281
C12 H41 1.090697
C14 H42 1.082800
C14 C17 1.384397
C15 H43 1.082945
C15 C18 1.388029
C16 C20 1.509893
C16 C24 1.461991
C16 H44 1.094056
C17 C19 1.387546
C17 H45 1.082409
C18 H46 1.081826
C18 C19 1.388109
C20 C22 1.391416
C20 C21 1.384961
C21 H47 1.083164
C21 C23 1.390182
C22 H48 1.082925
C22 C25 1.384181
C23 C26 1.388119
C25 C26 1.388396
C25 H49 1.081616
C26 H50 1.081898
C27 H51 1.092009
C28 C29 1.389184
C28 C30 1.386887
C29 C31 1.387537
C29 H52 1.083039
C30 C32 1.387667
C30 H53 1.082658
C31 C33 1.389062
C31 H54 1.082029
C32 C33 1.387913
C32 H55 1.082034
C33 H56 1.081702

Solvation input

CPCM Dielectric -0.04398501Eh

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 -1560.10661993 Eh
Nuclear Repulsion 3429.82583962 Eh
Electronic Energy -4989.93245955 Eh
One Electron Energy -8950.63913048 Eh
Two Electron Energy 3960.70667093 Eh
Potential Energy -3113.71707364 Eh
Kinetic Energy 1553.61045371 Eh
Virial Ratio 2.00418134
Dispersion correction -0.035291406 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.14772 -18.96157 -0.81385
y -12.34326 10.24223 -2.10103
z -16.23308 15.13508 -1.09800
μ [Debye] 6.37089

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10661993 Eh
Final Single Point Energy -1560.14191133
CPCM Dielectric -0.04398501 Eh
Nuclear Repulsion 3429.82583962 Eh
Dispersion correction -0.035291406 Eh

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