GENERAL INFO

Title: Flucythrinate_CONF682_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419172
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 1.355773
F2 C27 1.340680
O3 C16 1.426192
O3 C13 1.342651
O4 C13 1.203398
O5 C19 1.373266
O5 C27 1.361778
O6 C28 1.373831
O6 C23 1.366045
N7 C24 1.149973
C8 H34 1.093823
C8 C13 1.508807
C8 C10 1.517182
C8 C9 1.535679
C9 H35 1.094090
C9 C11 1.525112
C9 C12 1.523680
C10 C14 1.390071
C10 C15 1.390926
C11 H36 1.092245
C11 H37 1.090831
C11 H38 1.090762
C12 H39 1.090750
C12 H40 1.092442
C12 H41 1.090120
C14 H42 1.082590
C14 C17 1.387065
C15 C18 1.384871
C15 H43 1.082847
C16 C24 1.462135
C16 C20 1.508163
C16 H44 1.093675
C17 H45 1.080986
C17 C19 1.388461
C18 C19 1.387979
C18 H46 1.082436
C20 C21 1.390163
C20 C22 1.386910
C21 H47 1.084327
C21 C23 1.385717
C22 H48 1.082137
C22 C25 1.388434
C23 C26 1.391627
C25 H49 1.081599
C25 C26 1.385431
C26 H50 1.082163
C27 H51 1.092620
C28 C30 1.388424
C28 C29 1.387109
C29 H52 1.082567
C29 C31 1.387783
C30 H53 1.081724
C30 C32 1.387625
C31 C33 1.387930
C31 H54 1.082038
C32 H55 1.081316
C32 C33 1.388620
C33 H56 1.081705

Solvation input

CPCM Dielectric -0.04258284Eh

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 -1560.10734876 Eh
Nuclear Repulsion 3417.84330589 Eh
Electronic Energy -4977.95065465 Eh
One Electron Energy -8927.04575852 Eh
Two Electron Energy 3949.09510387 Eh
Potential Energy -3113.72089236 Eh
Kinetic Energy 1553.61354360 Eh
Virial Ratio 2.00417981
Dispersion correction -0.033719080 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.34516 -20.80964 -0.46448
y -12.89718 10.93730 -1.95988
z 2.86895 -4.23908 -1.37013
μ [Debye] 6.19184

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10734876 Eh
Final Single Point Energy -1560.14106784
CPCM Dielectric -0.04258284 Eh
Nuclear Repulsion 3417.84330589 Eh
Dispersion correction -0.033719080 Eh

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