GENERAL INFO

Title: Flucythrinate_CONF394_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412379
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 1.353034
F2 C27 1.354665
O3 C13 1.337076
O3 C16 1.418452
O4 C13 1.204097
O5 C19 1.388082
O5 C27 1.357292
O6 C28 1.373263
O6 C23 1.364947
N7 C24 1.150632
C8 H34 1.093371
C8 C10 1.515987
C8 C9 1.540291
C8 C13 1.511304
C9 H35 1.093335
C9 C11 1.524352
C9 C12 1.522920
C10 C14 1.390194
C10 C15 1.393160
C11 H38 1.090651
C11 H36 1.092105
C11 H37 1.091708
C12 H39 1.092573
C12 H40 1.090134
C12 H41 1.090963
C14 H42 1.082855
C14 C17 1.387271
C15 H43 1.081967
C15 C18 1.385555
C16 C24 1.469956
C16 H44 1.094126
C16 C20 1.508868
C17 C19 1.383375
C17 H45 1.081938
C18 H46 1.081997
C18 C19 1.386477
C20 C21 1.392182
C20 C22 1.385060
C21 H47 1.082923
C21 C23 1.385783
C22 H48 1.082107
C22 C25 1.389405
C23 C26 1.392076
C25 H49 1.081379
C25 C26 1.382827
C26 H50 1.082244
C27 H51 1.087904
C28 C29 1.389448
C28 C30 1.388310
C29 H52 1.082314
C29 C31 1.388186
C30 C32 1.387564
C30 H53 1.082378
C31 H54 1.082020
C31 C33 1.388388
C32 C33 1.387826
C32 H55 1.081944
C33 H56 1.081689

Solvation input

CPCM Dielectric -0.04543716Eh

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 -1560.10493736 Eh
Nuclear Repulsion 3459.99851750 Eh
Electronic Energy -5020.10345486 Eh
One Electron Energy -9011.86827347 Eh
Two Electron Energy 3991.76481861 Eh
Potential Energy -3113.73679192 Eh
Kinetic Energy 1553.63185455 Eh
Virial Ratio 2.00416642
Dispersion correction -0.035269741 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.25452 -20.15673 0.09779
y -1.31730 1.38553 0.06822
z -12.95675 10.83584 -2.12091
μ [Debye] 5.39944

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10493736 Eh
Final Single Point Energy -1560.1402071
CPCM Dielectric -0.04543716 Eh
Nuclear Repulsion 3459.9985175 Eh
Dispersion correction -0.035269741 Eh

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