GENERAL INFO

Title: Flucythrinate_CONF312_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412386
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 1.354005
F2 C27 1.353877
O3 C13 1.343090
O3 C16 1.429389
O4 C13 1.203040
O5 C27 1.357443
O5 C19 1.390233
O6 C28 1.375844
O6 C23 1.368248
N7 C24 1.149788
C8 C13 1.509198
C8 H34 1.093800
C8 C9 1.534008
C8 C10 1.519186
C9 H35 1.093771
C9 C12 1.523606
C9 C11 1.524932
C10 C15 1.392975
C10 C14 1.390226
C11 H37 1.090846
C11 H36 1.092281
C11 H38 1.090669
C12 H39 1.092525
C12 H41 1.090745
C12 H40 1.090084
C14 H42 1.082760
C14 C17 1.388278
C15 H43 1.082588
C15 C18 1.385421
C16 H44 1.093238
C16 C20 1.507051
C16 C24 1.461483
C17 C19 1.384203
C17 H45 1.082195
C18 H46 1.081813
C18 C19 1.385849
C20 C22 1.390533
C20 C21 1.388133
C21 H47 1.083867
C21 C23 1.386902
C22 H48 1.082347
C22 C25 1.386144
C23 C26 1.388922
C25 C26 1.386717
C25 H49 1.081105
C26 H50 1.081965
C27 H51 1.087461
C28 C30 1.386592
C28 C29 1.389086
C29 C31 1.387460
C29 H52 1.083291
C30 C32 1.388328
C30 H53 1.082582
C31 C33 1.389053
C31 H54 1.082111
C32 C33 1.388078
C32 H55 1.082122
C33 H56 1.081761

Solvation input

CPCM Dielectric -0.04101846Eh

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 -1560.10485125 Eh
Nuclear Repulsion 3451.40058273 Eh
Electronic Energy -5011.50543397 Eh
One Electron Energy -8994.46092747 Eh
Two Electron Energy 3982.95549350 Eh
Potential Energy -3113.72277327 Eh
Kinetic Energy 1553.61792203 Eh
Virial Ratio 2.00417537
Dispersion correction -0.035307899 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.28634 -16.12442 -1.83807
y -17.06113 14.87558 -2.18555
z 10.78333 -11.40730 -0.62398
μ [Debye] 7.42992

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10485125 Eh
Final Single Point Energy -1560.14015915
CPCM Dielectric -0.04101846 Eh
Nuclear Repulsion 3451.40058273 Eh
Dispersion correction -0.035307899 Eh

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