GENERAL INFO

Title: Flucythrinate_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459996
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 1.343558
F2 C27 1.355283
O3 C13 1.344146
O3 C16 1.426304
O4 C13 1.202753
O5 C19 1.375979
O5 C27 1.361798
O6 C23 1.364964
O6 C28 1.371251
N7 C24 1.149983
C8 C13 1.507671
C8 H34 1.094531
C8 C9 1.533857
C8 C10 1.518451
C9 H35 1.094188
C9 C12 1.523799
C9 C11 1.525335
C10 C15 1.390705
C10 C14 1.390715
C11 H38 1.092340
C11 H36 1.090342
C11 H37 1.090699
C12 H41 1.090692
C12 H39 1.092574
C12 H40 1.090214
C14 C17 1.384789
C14 H42 1.082726
C15 H43 1.082967
C15 C18 1.387626
C16 C24 1.461858
C16 H44 1.094313
C16 C20 1.509645
C17 C19 1.387034
C17 H45 1.082396
C18 C19 1.387671
C18 H46 1.081963
C20 C22 1.386444
C20 C21 1.391508
C21 C23 1.386230
C21 H47 1.083789
C22 C25 1.388456
C22 H48 1.082135
C23 C26 1.390536
C25 H49 1.081533
C25 C26 1.384398
C26 H50 1.082551
C27 H51 1.091958
C28 C30 1.389712
C28 C29 1.387521
C29 C31 1.387593
C29 H52 1.082423
C30 H53 1.082562
C30 C32 1.387543
C31 C33 1.388032
C31 H54 1.082005
C32 H55 1.082050
C32 C33 1.388592
C33 H56 1.081653

Solvation input

CPCM Dielectric -0.04177214Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.10770325 Eh
Nuclear Repulsion 3515.48407910 Eh
Electronic Energy -5075.59178236 Eh
One Electron Energy -9121.95689003 Eh
Two Electron Energy 4046.36510768 Eh
Potential Energy -3113.72654052 Eh
Kinetic Energy 1553.61883727 Eh
Virial Ratio 2.00417661
Dispersion correction -0.037524263 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.86490 -24.14346 0.72144
y -10.35629 9.87555 -0.48075
z 11.27901 -11.72321 -0.44420
μ [Debye] 2.47601

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10770325 Eh
Final Single Point Energy -1560.14522752
CPCM Dielectric -0.04177214 Eh
Nuclear Repulsion 3515.4840791 Eh
Dispersion correction -0.037524263 Eh

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