GENERAL INFO

Title: Flucythrinate_CONF629_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412358
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 1.342187
F2 C27 1.356141
O3 C16 1.431476
O3 C13 1.343105
O4 C13 1.202861
O5 C19 1.375329
O5 C27 1.359934
O6 C28 1.372533
O6 C23 1.366258
N7 C24 1.149984
C8 H34 1.094161
C8 C9 1.533311
C8 C10 1.519232
C8 C13 1.511206
C9 H35 1.093795
C9 C12 1.523906
C9 C11 1.525074
C10 C14 1.394464
C10 C15 1.387807
C11 H37 1.092370
C11 H36 1.090713
C11 H38 1.090725
C12 H40 1.090604
C12 H41 1.092300
C12 H39 1.090171
C14 H42 1.082602
C14 C17 1.381994
C15 H43 1.082795
C15 C18 1.389775
C16 C24 1.461154
C16 C20 1.507286
C16 H44 1.093538
C17 C19 1.389077
C17 H45 1.082350
C18 C19 1.385975
C18 H46 1.081780
C20 C22 1.387917
C20 C21 1.389906
C21 H47 1.084223
C21 C23 1.385004
C22 H48 1.082216
C22 C25 1.388539
C23 C26 1.390863
C25 C26 1.385404
C25 H49 1.081581
C26 H50 1.082248
C27 H51 1.091200
C28 C30 1.387590
C28 C29 1.389189
C29 H52 1.082633
C29 C31 1.388021
C30 C32 1.386963
C30 H53 1.082385
C31 H54 1.082161
C31 C33 1.388377
C32 C33 1.388412
C32 H55 1.082067
C33 H56 1.081706

Solvation input

CPCM Dielectric -0.04253499Eh

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 -1560.10492846 Eh
Nuclear Repulsion 3446.98232242 Eh
Electronic Energy -5007.08725088 Eh
One Electron Energy -8985.51251433 Eh
Two Electron Energy 3978.42526345 Eh
Potential Energy -3113.72066170 Eh
Kinetic Energy 1553.61573324 Eh
Virial Ratio 2.00417683
Dispersion correction -0.035536012 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.81146 -22.39270 -0.58124
y -10.77184 9.07604 -1.69580
z 2.71020 -3.16551 -0.45531
μ [Debye] 4.70123

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10492846 Eh
Final Single Point Energy -1560.14046447
CPCM Dielectric -0.04253499 Eh
Nuclear Repulsion 3446.98232242 Eh
Dispersion correction -0.035536012 Eh

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