GENERAL INFO

Title: Flucythrinate_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412378
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 1.353906
F2 C27 1.351128
O3 C13 1.343539
O3 C16 1.425844
O4 C13 1.202811
O5 C19 1.379811
O5 C27 1.356054
O6 C23 1.363374
O6 C28 1.371490
N7 C24 1.149903
C8 H34 1.094480
C8 C13 1.507044
C8 C9 1.534120
C8 C10 1.517553
C9 H35 1.094236
C9 C11 1.525255
C9 C12 1.524052
C10 C15 1.390442
C10 C14 1.389729
C11 H37 1.090274
C11 H38 1.090663
C11 H36 1.092317
C12 H41 1.090708
C12 H39 1.092647
C12 H40 1.090227
C14 H42 1.082777
C14 C17 1.384883
C15 H43 1.082918
C15 C18 1.387117
C16 H44 1.094287
C16 C24 1.462204
C16 C20 1.509228
C17 C19 1.388129
C17 H45 1.082526
C18 C19 1.388958
C18 H46 1.079269
C20 C22 1.385745
C20 C21 1.392421
C21 H47 1.083670
C21 C23 1.386038
C22 H48 1.082055
C22 C25 1.388851
C23 C26 1.391876
C25 H49 1.081577
C25 C26 1.383336
C26 H50 1.082095
C27 H51 1.088240
C28 C29 1.389870
C28 C30 1.387680
C29 H52 1.082650
C29 C31 1.388002
C30 C32 1.387484
C30 H53 1.082290
C31 H54 1.082108
C31 C33 1.388730
C32 C33 1.387940
C32 H55 1.082023
C33 H56 1.081733

Solvation input

CPCM Dielectric -0.04040914Eh

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 -1560.10500054 Eh
Nuclear Repulsion 3530.24049591 Eh
Electronic Energy -5090.34549645 Eh
One Electron Energy -9152.90502061 Eh
Two Electron Energy 4062.55952416 Eh
Potential Energy -3113.73637310 Eh
Kinetic Energy 1553.63137256 Eh
Virial Ratio 2.00416677
Dispersion correction -0.037241618 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.36483 -20.00631 -0.64149
y -12.09536 10.94378 -1.15158
z 13.70698 -13.86518 -0.15820
μ [Debye] 3.37464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10500054 Eh
Final Single Point Energy -1560.14224216
CPCM Dielectric -0.04040914 Eh
Nuclear Repulsion 3530.24049591 Eh
Dispersion correction -0.037241618 Eh

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