GENERAL INFO

Title: Flucythrinate_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419199
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 1.357839
F2 C27 1.348463
O3 C13 1.344424
O3 C16 1.427727
O4 C13 1.202847
O5 C19 1.382754
O5 C27 1.357698
O6 C23 1.366465
O6 C28 1.373504
N7 C24 1.150132
C8 H34 1.094160
C8 C9 1.533445
C8 C10 1.518841
C8 C13 1.508366
C9 H35 1.094136
C9 C12 1.523566
C9 C11 1.524457
C10 C15 1.392960
C10 C14 1.388961
C11 H36 1.090582
C11 H37 1.090611
C11 H38 1.092392
C12 H41 1.090173
C12 H39 1.090608
C12 H40 1.092450
C14 H42 1.082877
C14 C17 1.389543
C15 H43 1.082688
C15 C18 1.383396
C16 C20 1.508873
C16 C24 1.462102
C16 H44 1.093898
C17 H45 1.080718
C17 C19 1.386618
C18 H46 1.082244
C18 C19 1.387121
C20 C22 1.387237
C20 C21 1.390945
C21 H47 1.084181
C21 C23 1.385719
C22 C25 1.388606
C22 H48 1.082069
C23 C26 1.389604
C25 H49 1.081635
C25 C26 1.385174
C26 H50 1.082419
C27 H51 1.087978
C28 C29 1.389816
C28 C30 1.386804
C29 C31 1.387388
C29 H52 1.082692
C30 H53 1.081319
C30 C32 1.387822
C31 H54 1.082089
C31 C33 1.388863
C32 C33 1.387643
C32 H55 1.082177
C33 H56 1.081614

Solvation input

CPCM Dielectric -0.04097565Eh

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 -1560.10353094 Eh
Nuclear Repulsion 3514.87126564 Eh
Electronic Energy -5074.97479658 Eh
One Electron Energy -9122.21565854 Eh
Two Electron Energy 4047.24086196 Eh
Potential Energy -3113.73169078 Eh
Kinetic Energy 1553.62815984 Eh
Virial Ratio 2.00416790
Dispersion correction -0.037130720 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.47982 -22.67037 -0.19055
y -7.69054 6.69065 -0.99989
z 6.10454 -7.16369 -1.05914
μ [Debye] 3.73382

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10353094 Eh
Final Single Point Energy -1560.14066166
CPCM Dielectric -0.04097565 Eh
Nuclear Repulsion 3514.87126564 Eh
Dispersion correction -0.037130720 Eh

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