GENERAL INFO

Title: Flucythrinate_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459912
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 1.355876
F2 C27 1.351604
O3 C13 1.343992
O3 C16 1.424373
O4 C13 1.200874
O5 C19 1.376481
O5 C27 1.353048
O6 C23 1.361235
O6 C28 1.368596
N7 C24 1.148231
C8 H34 1.094778
C8 C13 1.508711
C8 C9 1.534908
C8 C10 1.518032
C9 H35 1.094275
C9 C11 1.525330
C9 C12 1.524283
C10 C15 1.390526
C10 C14 1.389595
C11 H37 1.090500
C11 H38 1.091134
C11 H36 1.092586
C12 H41 1.091081
C12 H39 1.092967
C12 H40 1.090488
C14 H42 1.083118
C14 C17 1.384923
C15 H43 1.083039
C15 C18 1.386781
C16 H44 1.094332
C16 C24 1.463014
C16 C20 1.510231
C17 C19 1.388175
C17 H45 1.082665
C18 C19 1.388796
C18 H46 1.079611
C20 C22 1.385940
C20 C21 1.392008
C21 H47 1.083758
C21 C23 1.386288
C22 H48 1.082345
C22 C25 1.388744
C23 C26 1.391645
C25 H49 1.081977
C25 C26 1.383464
C26 H50 1.082296
C27 H51 1.088958
C28 C29 1.390443
C28 C30 1.388137
C29 H52 1.083052
C29 C31 1.387870
C30 C32 1.387411
C30 H53 1.082753
C31 H54 1.082629
C31 C33 1.388751
C32 C33 1.388101
C32 H55 1.082559
C33 H56 1.082127

Solvation input

CPCM Dielectric -0.03454763Eh

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 -1560.11756498 Eh
Nuclear Repulsion 3525.48669758 Eh
Electronic Energy -5085.60426255 Eh
One Electron Energy -9143.21165353 Eh
Two Electron Energy 4057.60739097 Eh
Potential Energy -3113.75439562 Eh
Kinetic Energy 1553.63683064 Eh
Virial Ratio 2.00417133
Dispersion correction -0.037022463 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.34466 -19.97610 -0.63144
y -11.93662 10.83067 -1.10596
z 13.77839 -13.98286 -0.20448
μ [Debye] 3.27849

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11756498 Eh
Final Single Point Energy -1560.15458744
CPCM Dielectric -0.03454763 Eh
Nuclear Repulsion 3525.48669758 Eh
Dispersion correction -0.037022463 Eh

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