GENERAL INFO

Title: Flucythrinate_CONF563_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412369
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 1.355641
F2 C27 1.340483
O3 C16 1.428761
O3 C13 1.343458
O4 C13 1.202999
O5 C19 1.374137
O5 C27 1.362122
O6 C28 1.371423
O6 C23 1.369726
N7 C24 1.149897
C8 C10 1.518662
C8 H34 1.094310
C8 C13 1.509237
C8 C9 1.532795
C9 C12 1.523696
C9 C11 1.525065
C9 H35 1.094214
C10 C14 1.391017
C10 C15 1.390527
C11 H36 1.092397
C11 H38 1.090673
C11 H37 1.090522
C12 H41 1.090190
C12 H40 1.092591
C12 H39 1.090664
C14 C17 1.384437
C14 H42 1.082845
C15 H43 1.083127
C15 C18 1.387364
C16 C24 1.462318
C16 C20 1.509704
C16 H44 1.093823
C17 H45 1.082470
C17 C19 1.387706
C18 C19 1.388422
C18 H46 1.081495
C20 C22 1.391875
C20 C21 1.386752
C21 H47 1.083208
C21 C23 1.389986
C22 H48 1.083004
C22 C25 1.383965
C23 C26 1.385331
C25 H49 1.081584
C25 C26 1.387711
C26 H50 1.081816
C27 H51 1.092034
C28 C29 1.388489
C28 C30 1.389397
C29 H52 1.082654
C29 C31 1.386729
C30 C32 1.388547
C30 H53 1.082857
C31 H54 1.082063
C31 C33 1.388515
C32 C33 1.388089
C32 H55 1.082160
C33 H56 1.081660

Solvation input

CPCM Dielectric -0.04350332Eh

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 -1560.10538239 Eh
Nuclear Repulsion 3480.94224653 Eh
Electronic Energy -5041.04762892 Eh
One Electron Energy -9052.86084315 Eh
Two Electron Energy 4011.81321423 Eh
Potential Energy -3113.72499939 Eh
Kinetic Energy 1553.61961700 Eh
Virial Ratio 2.00417462
Dispersion correction -0.036652773 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.56617 -18.92494 -0.35878
y -10.01199 7.98192 -2.03007
z -26.85681 25.30937 -1.54744
μ [Debye] 6.55197

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10538239 Eh
Final Single Point Energy -1560.14203516
CPCM Dielectric -0.04350332 Eh
Nuclear Repulsion 3480.94224653 Eh
Dispersion correction -0.036652773 Eh

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