GENERAL INFO

Title: Flucythrinate_CONF871_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460021
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.354814
F2 C27 1.344680
O3 C13 1.337670
O3 C16 1.417986
O4 C13 1.203808
O5 C27 1.360595
O5 C19 1.376272
O6 C23 1.364007
O6 C28 1.373949
N7 C24 1.150058
C8 C9 1.538872
C8 H34 1.093442
C8 C10 1.516776
C8 C13 1.510564
C9 H35 1.093360
C9 C12 1.523037
C9 C11 1.524898
C10 C14 1.388653
C10 C15 1.394138
C11 H38 1.090449
C11 H36 1.092028
C11 H37 1.091682
C12 H39 1.092106
C12 H41 1.090523
C12 H40 1.090228
C14 H42 1.083057
C14 C17 1.389197
C15 H43 1.082184
C15 C18 1.383434
C16 C24 1.469501
C16 H44 1.094216
C16 C20 1.507996
C17 H45 1.081964
C17 C19 1.385869
C18 C19 1.388447
C18 H46 1.082773
C20 C21 1.392545
C20 C22 1.384800
C21 C23 1.385966
C21 H47 1.083421
C22 H48 1.082197
C22 C25 1.389372
C23 C26 1.392657
C25 H49 1.081539
C25 C26 1.382621
C26 H50 1.082511
C27 H51 1.092001
C28 C30 1.389527
C28 C29 1.387707
C29 H52 1.082633
C29 C31 1.387605
C30 C32 1.388265
C30 H53 1.082710
C31 C33 1.387369
C31 H54 1.082072
C32 C33 1.388736
C32 H55 1.082239
C33 H56 1.080895

Solvation input

CPCM Dielectric -0.04483170Eh

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 -1560.10622819 Eh
Nuclear Repulsion 3438.62627806 Eh
Electronic Energy -4998.73250625 Eh
One Electron Energy -8968.28060054 Eh
Two Electron Energy 3969.54809428 Eh
Potential Energy -3113.72664533 Eh
Kinetic Energy 1553.62041713 Eh
Virial Ratio 2.00417464
Dispersion correction -0.034841762 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.22176 -22.94544 1.27632
y -1.80079 2.22248 0.42169
z -21.64118 19.50106 -2.14011
μ [Debye] 6.42371

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10622819 Eh
Final Single Point Energy -1560.14106996
CPCM Dielectric -0.0448317 Eh
Nuclear Repulsion 3438.62627806 Eh
Dispersion correction -0.034841762 Eh

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