GENERAL INFO

Title: Flucythrinate_CONF167_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412405
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 1.355560
F2 C27 1.341349
O3 C13 1.344237
O3 C16 1.428617
O4 C13 1.202656
O5 C19 1.371447
O5 C27 1.359717
O6 C23 1.363831
O6 C28 1.371281
N7 C24 1.149506
C8 C10 1.518144
C8 C13 1.507477
C8 H34 1.094459
C8 C9 1.533238
C9 C11 1.524916
C9 H35 1.094271
C9 C12 1.524385
C10 C15 1.390052
C10 C14 1.391063
C11 H37 1.090175
C11 H38 1.090677
C11 H36 1.092242
C12 H40 1.090073
C12 H39 1.092482
C12 H41 1.090672
C14 H42 1.082745
C14 C17 1.383653
C15 H43 1.082810
C15 C18 1.388291
C16 C20 1.508807
C16 C24 1.461750
C16 H44 1.093868
C17 H45 1.082373
C17 C19 1.388208
C18 H46 1.081228
C18 C19 1.387930
C20 C22 1.387404
C20 C21 1.389644
C21 H47 1.084102
C21 C23 1.386967
C22 H48 1.081884
C22 C25 1.387706
C23 C26 1.391783
C25 C26 1.385914
C25 H49 1.081647
C26 H50 1.080905
C27 H51 1.092687
C28 C30 1.389023
C28 C29 1.388597
C29 H52 1.081654
C29 C31 1.386371
C30 C32 1.388498
C30 H53 1.082194
C31 H54 1.082006
C31 C33 1.388202
C32 C33 1.387949
C32 H55 1.082015
C33 H56 1.081610

Solvation input

CPCM Dielectric -0.04289438Eh

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 -1560.10574072 Eh
Nuclear Repulsion 3507.86025316 Eh
Electronic Energy -5067.96599388 Eh
One Electron Energy -9107.86801626 Eh
Two Electron Energy 4039.90202238 Eh
Potential Energy -3113.74018666 Eh
Kinetic Energy 1553.63444594 Eh
Virial Ratio 2.00416526
Dispersion correction -0.037398751 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.89223 -21.23351 -0.34128
y -13.43321 11.77262 -1.66059
z -1.23329 -0.43325 -1.66654
μ [Debye] 6.04252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10574072 Eh
Final Single Point Energy -1560.14313947
CPCM Dielectric -0.04289438 Eh
Nuclear Repulsion 3507.86025316 Eh
Dispersion correction -0.037398751 Eh

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