GENERAL INFO

Title: Flucythrinate_CONF578_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419255
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 1.355949
F2 C27 1.343949
O3 C16 1.423094
O3 C13 1.341190
O4 C13 1.200957
O5 C27 1.358361
O5 C19 1.372728
O6 C23 1.363728
O6 C28 1.368887
N7 C24 1.148636
C8 H34 1.093945
C8 C10 1.519098
C8 C9 1.536132
C8 C13 1.510956
C9 C12 1.523598
C9 C11 1.525887
C9 H35 1.093747
C10 C15 1.390287
C10 C14 1.392539
C11 H38 1.090895
C11 H36 1.092599
C11 H37 1.092095
C12 H40 1.092542
C12 H39 1.091027
C12 H41 1.090425
C14 C17 1.384918
C14 H42 1.082356
C15 H43 1.083422
C15 C18 1.387348
C16 H44 1.092587
C16 C24 1.466386
C16 C20 1.511417
C17 H45 1.082621
C17 C19 1.387445
C18 H46 1.082236
C18 C19 1.386679
C20 C22 1.387947
C20 C21 1.390929
C21 C23 1.386299
C21 H47 1.083535
C22 C25 1.388046
C22 H48 1.082120
C23 C26 1.388782
C25 H49 1.081923
C25 C26 1.385029
C26 H50 1.082846
C27 H51 1.092139
C28 C29 1.390241
C28 C30 1.388317
C29 H52 1.082755
C29 C31 1.387710
C30 C32 1.387120
C30 H53 1.082142
C31 H54 1.082448
C31 C33 1.388237
C32 C33 1.387843
C32 H55 1.082395
C33 H56 1.082041

Solvation input

CPCM Dielectric -0.03863986Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.11689560 Eh
Nuclear Repulsion 3506.46590022 Eh
Electronic Energy -5066.58279582 Eh
One Electron Energy -9103.61845675 Eh
Two Electron Energy 4037.03566094 Eh
Potential Energy -3113.75344281 Eh
Kinetic Energy 1553.63654721 Eh
Virial Ratio 2.00417108
Dispersion correction -0.037050567 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.57419 -22.37385 -0.79965
y -6.53486 6.17909 -0.35577
z -20.09521 18.60627 -1.48894
μ [Debye] 4.39000

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.1168956 Eh
Final Single Point Energy -1560.15394617
CPCM Dielectric -0.03863986 Eh
Nuclear Repulsion 3506.46590022 Eh
Dispersion correction -0.037050567 Eh

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