GENERAL INFO

Title: Flucythrinate_CONF277_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419278
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 1.341699
F2 C27 1.355750
O3 C13 1.343939
O3 C16 1.428986
O4 C13 1.200804
O5 C19 1.368589
O5 C27 1.355761
O6 C28 1.370086
O6 C23 1.359967
N7 C24 1.148223
C8 H34 1.094394
C8 C10 1.519370
C8 C9 1.533040
C8 C13 1.511881
C9 H35 1.093864
C9 C11 1.525416
C9 C12 1.523726
C10 C15 1.394276
C10 C14 1.387952
C11 H38 1.090988
C11 H36 1.091068
C11 H37 1.092578
C12 H40 1.090345
C12 H39 1.092737
C12 H41 1.091110
C14 H42 1.083092
C14 C17 1.389994
C15 H43 1.082798
C15 C18 1.381606
C16 C20 1.508215
C16 H44 1.093909
C16 C24 1.462087
C17 C19 1.386760
C17 H45 1.081674
C18 C19 1.389224
C18 H46 1.082596
C20 C22 1.389975
C20 C21 1.387943
C21 C23 1.389645
C21 H47 1.083651
C22 H48 1.082978
C22 C25 1.385342
C23 C26 1.389870
C25 H49 1.082026
C25 C26 1.386848
C26 H50 1.080749
C27 H51 1.093267
C28 C29 1.389125
C28 C30 1.387381
C29 C31 1.387475
C29 H52 1.082843
C30 H53 1.081878
C30 C32 1.387255
C31 H54 1.082318
C31 C33 1.388561
C32 H55 1.082355
C32 C33 1.387631
C33 H56 1.081983

Solvation input

CPCM Dielectric -0.03591606Eh

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 -1560.11714880 Eh
Nuclear Repulsion 3492.86086183 Eh
Electronic Energy -5052.97801063 Eh
One Electron Energy -9077.33210301 Eh
Two Electron Energy 4024.35409238 Eh
Potential Energy -3113.76348914 Eh
Kinetic Energy 1553.64634034 Eh
Virial Ratio 2.00416492
Dispersion correction -0.036947502 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.25007 -20.39677 -1.14670
y -13.33036 11.65092 -1.67944
z -7.84694 8.36183 0.51489
μ [Debye] 5.33205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.1171488 Eh
Final Single Point Energy -1560.1540963
CPCM Dielectric -0.03591606 Eh
Nuclear Repulsion 3492.86086183 Eh
Dispersion correction -0.036947502 Eh

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