GENERAL INFO

Title: Flucythrinate_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412402
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 1.358069
F2 C27 1.350001
O3 C16 1.422718
O3 C13 1.340752
O4 C13 1.203240
O5 C19 1.383643
O5 C27 1.357263
O6 C28 1.374986
O6 C23 1.365963
N7 C24 1.150151
C8 H34 1.094268
C8 C9 1.536184
C8 C10 1.516569
C8 C13 1.507871
C9 H35 1.094236
C9 C12 1.523927
C9 C11 1.525194
C10 C15 1.392535
C10 C14 1.388643
C11 H37 1.090503
C11 H36 1.092244
C11 H38 1.090657
C12 H39 1.092512
C12 H40 1.090039
C12 H41 1.090619
C14 C17 1.388924
C14 H42 1.082726
C15 H43 1.082703
C15 C18 1.383982
C16 C20 1.510349
C16 H44 1.094607
C16 C24 1.463339
C17 H45 1.080149
C17 C19 1.386927
C18 H46 1.082244
C18 C19 1.386805
C20 C21 1.390655
C20 C22 1.385894
C21 H47 1.083479
C21 C23 1.386847
C22 H48 1.082229
C22 C25 1.388355
C23 C26 1.390563
C25 H49 1.081605
C25 C26 1.384292
C26 H50 1.082441
C27 H51 1.087954
C28 C29 1.386098
C28 C30 1.389556
C29 C31 1.387842
C29 H52 1.081351
C30 H53 1.082692
C30 C32 1.387506
C31 C33 1.387541
C31 H54 1.081815
C32 H55 1.082021
C32 C33 1.389030
C33 H56 1.081686

Solvation input

CPCM Dielectric -0.04082954Eh

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 -1560.10560991 Eh
Nuclear Repulsion 3472.49235272 Eh
Electronic Energy -5032.59796262 Eh
One Electron Energy -9037.17610768 Eh
Two Electron Energy 4004.57814505 Eh
Potential Energy -3113.73063291 Eh
Kinetic Energy 1553.62502301 Eh
Virial Ratio 2.00417127
Dispersion correction -0.035326695 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.16757 -22.25481 -0.08725
y -6.93933 5.97131 -0.96802
z 1.89438 -2.73906 -0.84468
μ [Debye] 3.27307

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10560991 Eh
Final Single Point Energy -1560.1409366
CPCM Dielectric -0.04082954 Eh
Nuclear Repulsion 3472.49235272 Eh
Dispersion correction -0.035326695 Eh

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