GENERAL INFO

Title: Pyflubumide_CONF310_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347217
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H31F6N3O3
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 C21 1.336015
F2 C21 1.329886
F3 C21 1.332763
F4 C22 1.330980
F5 C22 1.329791
F6 C22 1.333267
O7 C30 1.424694
O7 C13 1.389635
O8 C26 1.214969
O9 C28 1.213206
N10 C28 1.427277
N10 C19 1.421366
N10 C26 1.386809
N11 C31 1.334787
N11 N12 1.344407
N11 C37 1.445643
N12 C32 1.310432
C13 C21 1.571203
C13 C22 1.552484
C13 C14 1.538060
C14 C20 1.397845
C14 C15 1.411499
C15 C18 1.396296
C15 C16 1.517009
C16 H39 1.095178
C16 H38 1.083862
C16 C17 1.535375
C17 C24 1.523112
C17 H40 1.093523
C17 C25 1.524525
C18 H41 1.080902
C18 C19 1.381993
C19 C23 1.384708
C20 H42 1.078271
C20 C23 1.378854
C23 H43 1.082800
C24 H45 1.091040
C24 H44 1.091156
C24 H46 1.091917
C25 H49 1.092613
C25 H48 1.091598
C25 H47 1.091029
C26 C27 1.514634
C27 C33 1.520415
C27 H50 1.089249
C27 C34 1.533798
C28 C29 1.442729
C29 C31 1.398193
C29 C32 1.420119
C30 H51 1.090441
C30 H52 1.091387
C30 H53 1.087287
C31 C35 1.484631
C32 C36 1.485117
C33 H56 1.090729
C33 H55 1.089701
C33 H54 1.089742
C34 H57 1.090345
C34 H58 1.089939
C34 H59 1.090714
C35 H60 1.086087
C35 H61 1.092012
C35 H62 1.089541
C36 H65 1.090325
C36 H63 1.088443
C36 H64 1.089897
C37 H67 1.089047
C37 H68 1.084935
C37 H66 1.087485

Solvation input

CPCM Dielectric -0.04881835Eh

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 -1960.59635176 Eh
Nuclear Repulsion 4623.37530440 Eh
Electronic Energy -6583.97165616 Eh
One Electron Energy -11892.65514322 Eh
Two Electron Energy 5308.68348706 Eh
Potential Energy -3913.38160820 Eh
Kinetic Energy 1952.78525645 Eh
Virial Ratio 2.00399998
Dispersion correction -0.043636849 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 70.06749 -67.63432 2.43317
y -11.79380 9.57272 -2.22107
z 28.26005 -29.19732 -0.93727
μ [Debye] 8.70615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59635176 Eh
Final Single Point Energy -1960.63998861
CPCM Dielectric -0.04881835 Eh
Nuclear Repulsion 4623.3753044 Eh
Dispersion correction -0.043636849 Eh

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