GENERAL INFO

Title: Flucythrinate_CONF496_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459916
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.355964
F2 C27 1.343560
O3 C16 1.421645
O3 C13 1.343583
O4 C13 1.200282
O5 C19 1.371634
O5 C27 1.357578
O6 C23 1.362224
O6 C28 1.368637
N7 C24 1.148363
C8 C13 1.510966
C8 H34 1.096226
C8 C10 1.513835
C8 C9 1.544380
C9 H35 1.094814
C9 C12 1.524174
C9 C11 1.524913
C10 C14 1.395171
C10 C15 1.388458
C11 H37 1.091224
C11 H36 1.091759
C11 H38 1.092230
C12 H41 1.089592
C12 H40 1.091572
C12 H39 1.091686
C14 H42 1.083350
C14 C17 1.383524
C15 C18 1.389206
C15 H43 1.083025
C16 C20 1.510042
C16 H44 1.094589
C16 C24 1.463674
C17 H45 1.082742
C17 C19 1.388756
C18 H46 1.081672
C18 C19 1.386772
C20 C22 1.386027
C20 C21 1.389991
C21 H47 1.083268
C21 C23 1.386677
C22 H48 1.082496
C22 C25 1.388332
C23 C26 1.390499
C25 H49 1.082056
C25 C26 1.384577
C26 H50 1.082914
C27 H51 1.092675
C28 C29 1.388472
C28 C30 1.390282
C29 H52 1.082905
C29 C31 1.387540
C30 H53 1.082867
C30 C32 1.387581
C31 H54 1.082148
C31 C33 1.388054
C32 H55 1.082566
C32 C33 1.388123
C33 H56 1.082039

Solvation input

CPCM Dielectric -0.03556180Eh

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 -1560.11846192 Eh
Nuclear Repulsion 3458.04760520 Eh
Electronic Energy -5018.16606712 Eh
One Electron Energy -9006.93581238 Eh
Two Electron Energy 3988.76974526 Eh
Potential Energy -3113.74427052 Eh
Kinetic Energy 1553.62580860 Eh
Virial Ratio 2.00417903
Dispersion correction -0.035645892 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.48558 -22.69532 0.79026
y -6.14296 5.75001 -0.39295
z -3.78053 3.74360 -0.03694
μ [Debye] 2.24527

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11846192 Eh
Final Single Point Energy -1560.15410781
CPCM Dielectric -0.0355618 Eh
Nuclear Repulsion 3458.0476052 Eh
Dispersion correction -0.035645892 Eh

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