GENERAL INFO

Title: Flucythrinate_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412479
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 1.355107
F2 C27 1.352588
O3 C16 1.419934
O3 C13 1.342015
O4 C13 1.200764
O5 C27 1.351876
O5 C19 1.375826
O6 C28 1.366214
O6 C23 1.362611
N7 C24 1.148501
C8 C13 1.511132
C8 H34 1.095473
C8 C10 1.514718
C8 C9 1.537629
C9 C12 1.524880
C9 H35 1.094517
C9 C11 1.525739
C10 C15 1.392990
C10 C14 1.387111
C11 H36 1.090218
C11 H38 1.092784
C11 H37 1.091184
C12 H41 1.090084
C12 H39 1.091180
C12 H40 1.092822
C14 C17 1.389016
C14 H42 1.083185
C15 C18 1.383827
C15 H43 1.083645
C16 C20 1.512313
C16 H44 1.095331
C16 C24 1.464973
C17 H45 1.079680
C17 C19 1.387731
C18 C19 1.389783
C18 H46 1.082726
C20 C21 1.389701
C20 C22 1.387222
C21 H47 1.083617
C21 C23 1.388250
C22 H48 1.082715
C22 C25 1.386784
C23 C26 1.389397
C25 H49 1.081890
C25 C26 1.384719
C26 H50 1.082656
C27 H51 1.088587
C28 C30 1.389374
C28 C29 1.389727
C29 H52 1.082292
C29 C31 1.388628
C30 C32 1.385553
C30 H53 1.082750
C31 H54 1.082420
C31 C33 1.387339
C32 C33 1.388481
C32 H55 1.082274
C33 H56 1.081912

Solvation input

CPCM Dielectric -0.03639446Eh

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 -1560.11767239 Eh
Nuclear Repulsion 3470.06739433 Eh
Electronic Energy -5030.18506672 Eh
One Electron Energy -9032.21761246 Eh
Two Electron Energy 4002.03254574 Eh
Potential Energy -3113.75385046 Eh
Kinetic Energy 1553.63617808 Eh
Virial Ratio 2.00417182
Dispersion correction -0.035351675 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.32140 -22.27726 0.04415
y -6.23744 5.51878 -0.71866
z -6.23296 5.15565 -1.07731
μ [Debye] 3.29359

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11767239 Eh
Final Single Point Energy -1560.15302406
CPCM Dielectric -0.03639446 Eh
Nuclear Repulsion 3470.06739433 Eh
Dispersion correction -0.035351675 Eh

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