GENERAL INFO

Title: Flucythrinate_CONF254_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419207
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 1.354787
F2 C27 1.342935
O3 C16 1.421163
O3 C13 1.342238
O4 C13 1.202779
O5 C19 1.374625
O5 C27 1.361890
O6 C23 1.369384
O6 C28 1.370390
N7 C24 1.149948
C8 H34 1.094916
C8 C10 1.515769
C8 C9 1.537638
C8 C13 1.509333
C9 C11 1.525554
C9 C12 1.524272
C9 H35 1.094314
C10 C15 1.394242
C10 C14 1.387408
C11 H38 1.090312
C11 H37 1.092396
C11 H36 1.090695
C12 H39 1.089847
C12 H40 1.090800
C12 H41 1.092538
C14 C17 1.389203
C14 H42 1.082798
C15 H43 1.083225
C15 C18 1.384025
C16 C20 1.511419
C16 H44 1.094962
C16 C24 1.463227
C17 H45 1.081504
C17 C19 1.386895
C18 H46 1.082387
C18 C19 1.389451
C20 C22 1.387370
C20 C21 1.388186
C21 H47 1.083669
C21 C23 1.386937
C22 H48 1.082342
C22 C25 1.386560
C23 C26 1.387034
C25 H49 1.081434
C25 C26 1.386339
C26 H50 1.082350
C27 H51 1.091683
C28 C30 1.389336
C28 C29 1.389635
C29 H52 1.081865
C29 C31 1.388559
C30 H53 1.082334
C30 C32 1.386464
C31 H54 1.082028
C31 C33 1.386936
C32 H55 1.081807
C32 C33 1.388632
C33 H56 1.081593

Solvation input

CPCM Dielectric -0.04245463Eh

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 -1560.10777429 Eh
Nuclear Repulsion 3459.60843749 Eh
Electronic Energy -5019.71621178 Eh
One Electron Energy -9010.27401457 Eh
Two Electron Energy 3990.55780279 Eh
Potential Energy -3113.72486145 Eh
Kinetic Energy 1553.61708717 Eh
Virial Ratio 2.00417779
Dispersion correction -0.035518086 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.97049 -25.00849 0.96200
y -5.57593 5.31827 -0.25766
z -0.78282 0.83909 0.05627
μ [Debye] 2.53543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10777429 Eh
Final Single Point Energy -1560.14329238
CPCM Dielectric -0.04245463 Eh
Nuclear Repulsion 3459.60843749 Eh
Dispersion correction -0.035518086 Eh

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