GENERAL INFO

Title: Flucythrinate_CONF202_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412471
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 1.343352
F2 C27 1.356684
O3 C16 1.428506
O3 C13 1.344036
O4 C13 1.200776
O5 C19 1.371145
O5 C27 1.358026
O6 C23 1.360151
O6 C28 1.370577
N7 C24 1.148158
C8 H34 1.094541
C8 C13 1.510281
C8 C10 1.519935
C8 C9 1.532553
C9 C12 1.523988
C9 C11 1.525640
C9 H35 1.094110
C10 C14 1.390668
C10 C15 1.391795
C11 H38 1.092864
C11 H37 1.091184
C11 H36 1.090927
C12 H41 1.092922
C12 H39 1.090596
C12 H40 1.091205
C14 C17 1.388305
C14 H42 1.083019
C15 C18 1.384128
C15 H43 1.083168
C16 C24 1.462206
C16 C20 1.509499
C16 H44 1.094015
C17 H45 1.082025
C17 C19 1.388001
C18 H46 1.082784
C18 C19 1.387460
C20 C22 1.388415
C20 C21 1.390888
C21 H47 1.082516
C21 C23 1.388223
C22 H48 1.082986
C22 C25 1.387324
C23 C26 1.390303
C25 H49 1.081983
C25 C26 1.384289
C26 H50 1.083185
C27 H51 1.091104
C28 C29 1.389335
C28 C30 1.387059
C29 H52 1.083384
C29 C31 1.387208
C30 C32 1.388120
C30 H53 1.083324
C31 C33 1.389361
C31 H54 1.082455
C32 H55 1.082603
C32 C33 1.387674
C33 H56 1.082133

Solvation input

CPCM Dielectric -0.03510238Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.11785651 Eh
Nuclear Repulsion 3501.32954504 Eh
Electronic Energy -5061.44740155 Eh
One Electron Energy -9093.00042031 Eh
Two Electron Energy 4031.55301876 Eh
Potential Energy -3113.74496740 Eh
Kinetic Energy 1553.62711088 Eh
Virial Ratio 2.00417780
Dispersion correction -0.036912528 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.87389 -21.34956 -0.47567
y -8.45617 8.01216 -0.44401
z -20.66898 19.71071 -0.95827
μ [Debye] 2.94420

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11785651 Eh
Final Single Point Energy -1560.15476904
CPCM Dielectric -0.03510238 Eh
Nuclear Repulsion 3501.32954504 Eh
Dispersion correction -0.036912528 Eh

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