GENERAL INFO

Title: Flucythrinate_CONF618_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412359
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 1.341287
F2 C27 1.355384
O3 C16 1.430080
O3 C13 1.345697
O4 C13 1.202499
O5 C27 1.361715
O5 C19 1.373846
O6 C23 1.364152
O6 C28 1.374497
N7 C24 1.149862
C8 C13 1.510724
C8 H34 1.094125
C8 C10 1.519496
C8 C9 1.531554
C9 H35 1.093703
C9 C12 1.523211
C9 C11 1.525223
C10 C15 1.393853
C10 C14 1.388443
C11 H36 1.092245
C11 H38 1.090766
C11 H37 1.090588
C12 H41 1.090753
C12 H39 1.092399
C12 H40 1.090213
C14 H42 1.082756
C14 C17 1.388776
C15 H43 1.082806
C15 C18 1.382941
C16 C24 1.460964
C16 C20 1.508897
C16 H44 1.093689
C17 H45 1.081543
C17 C19 1.386964
C18 C19 1.388508
C18 H46 1.082048
C20 C22 1.388606
C20 C21 1.391107
C21 C23 1.387782
C21 H47 1.082619
C22 H48 1.082653
C22 C25 1.387620
C23 C26 1.389144
C25 H49 1.081630
C25 C26 1.384344
C26 H50 1.081703
C27 H51 1.092009
C28 C29 1.388995
C28 C30 1.386215
C29 H52 1.082828
C29 C31 1.387011
C30 C32 1.388329
C30 H53 1.082138
C31 H54 1.081921
C31 C33 1.389170
C32 C33 1.387401
C32 H55 1.081969
C33 H56 1.081682

Solvation input

CPCM Dielectric -0.04288768Eh

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 -1560.10455075 Eh
Nuclear Repulsion 3510.90708388 Eh
Electronic Energy -5071.01163462 Eh
One Electron Energy -9113.38531654 Eh
Two Electron Energy 4042.37368192 Eh
Potential Energy -3113.73306067 Eh
Kinetic Energy 1553.62850992 Eh
Virial Ratio 2.00416833
Dispersion correction -0.037012847 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.65945 -20.89621 -0.23677
y -9.62029 7.92729 -1.69300
z -23.76983 23.29030 -0.47953
μ [Debye] 4.51287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10455075 Eh
Final Single Point Energy -1560.14156359
CPCM Dielectric -0.04288768 Eh
Nuclear Repulsion 3510.90708388 Eh
Dispersion correction -0.037012847 Eh

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