GENERAL INFO

Title: Flucythrinate_CONF656_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412357
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 1.341500
F2 C27 1.355547
O3 C16 1.415955
O3 C13 1.341576
O4 C13 1.202802
O5 C19 1.371592
O5 C27 1.359537
O6 C28 1.370100
O6 C23 1.367895
N7 C24 1.150230
C8 H34 1.093377
C8 C10 1.514725
C8 C9 1.543167
C8 C13 1.507237
C9 C11 1.524916
C9 C12 1.523432
C9 H35 1.093740
C10 C15 1.387735
C10 C14 1.395067
C11 H37 1.092141
C11 H36 1.090480
C11 H38 1.092247
C12 H41 1.090014
C12 H39 1.090642
C12 H40 1.092282
C14 C17 1.382916
C14 H42 1.082124
C15 C18 1.389890
C15 H43 1.082933
C16 C20 1.515485
C16 C24 1.467479
C16 H44 1.093617
C17 C19 1.390209
C17 H45 1.082734
C18 H46 1.081543
C18 C19 1.386305
C20 C21 1.390771
C20 C22 1.387907
C21 C23 1.387350
C21 H47 1.083174
C22 C25 1.387415
C22 H48 1.082073
C23 C26 1.388018
C25 H49 1.081584
C25 C26 1.383995
C26 H50 1.082215
C27 H51 1.092088
C28 C30 1.389617
C28 C29 1.389500
C29 H52 1.081841
C29 C31 1.388947
C30 C32 1.386095
C30 H53 1.082698
C31 H54 1.082127
C31 C33 1.387632
C32 C33 1.388429
C32 H55 1.081981
C33 H56 1.081632

Solvation input

CPCM Dielectric -0.04780800Eh

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 -1560.10550522 Eh
Nuclear Repulsion 3462.15670325 Eh
Electronic Energy -5022.26220846 Eh
One Electron Energy -9015.79498278 Eh
Two Electron Energy 3993.53277431 Eh
Potential Energy -3113.72195829 Eh
Kinetic Energy 1553.61645308 Eh
Virial Ratio 2.00417674
Dispersion correction -0.035759506 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.03100 -23.89721 -0.86621
y -6.88509 5.49227 -1.39282
z -8.61203 7.26151 -1.35052
μ [Debye] 5.40044

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10550522 Eh
Final Single Point Energy -1560.14126472
CPCM Dielectric -0.047808 Eh
Nuclear Repulsion 3462.15670325 Eh
Dispersion correction -0.035759506 Eh

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