GENERAL INFO

Title: Flucythrinate_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412422
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 1.353886
F2 C27 1.354512
O3 C16 1.425845
O3 C13 1.342622
O4 C13 1.201334
O5 C19 1.375976
O5 C27 1.352065
O6 C28 1.369639
O6 C23 1.363030
N7 C24 1.147841
C8 C13 1.509367
C8 H34 1.094526
C8 C10 1.518274
C8 C9 1.534774
C9 C12 1.524171
C9 C11 1.525331
C9 H35 1.094284
C10 C15 1.390079
C10 C14 1.390571
C11 H37 1.092670
C11 H36 1.091076
C11 H38 1.090623
C12 H41 1.092848
C12 H39 1.090471
C12 H40 1.091142
C14 H42 1.083103
C14 C17 1.387649
C15 H43 1.083126
C15 C18 1.384426
C16 C24 1.463288
C16 C20 1.509921
C16 H44 1.094282
C17 C19 1.389083
C17 H45 1.079674
C18 C19 1.388160
C18 H46 1.082813
C20 C22 1.391292
C20 C21 1.385847
C21 H47 1.083298
C21 C23 1.389558
C22 H48 1.083098
C22 C25 1.384363
C23 C26 1.388230
C25 C26 1.387796
C25 H49 1.081886
C26 H50 1.082177
C27 H51 1.088544
C28 C29 1.387197
C28 C30 1.389717
C29 H52 1.082945
C29 C31 1.387626
C30 C32 1.387076
C30 H53 1.083059
C31 C33 1.387839
C31 H54 1.082398
C32 C33 1.388838
C32 H55 1.082502
C33 H56 1.082021

Solvation input

CPCM Dielectric -0.03545991Eh

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 -1560.11731754 Eh
Nuclear Repulsion 3458.20539362 Eh
Electronic Energy -5018.32271116 Eh
One Electron Energy -9007.99868458 Eh
Two Electron Energy 3989.67597342 Eh
Potential Energy -3113.75909081 Eh
Kinetic Energy 1553.64177327 Eh
Virial Ratio 2.00416798
Dispersion correction -0.035742142 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.18440 -16.54802 -1.36363
y -11.93669 10.20936 -1.72732
z -13.66813 13.69358 0.02545
μ [Debye] 5.59413

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11731754 Eh
Final Single Point Energy -1560.15305968
CPCM Dielectric -0.03545991 Eh
Nuclear Repulsion 3458.20539362 Eh
Dispersion correction -0.035742142 Eh

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