GENERAL INFO

Title: Pyflubumide_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347237
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 1.336134
F2 C21 1.330490
F3 C21 1.333178
F4 C22 1.333865
F5 C22 1.330787
F6 C22 1.329705
O7 C30 1.424788
O7 C13 1.389084
O8 C26 1.210922
O9 C28 1.215658
N10 C19 1.427655
N10 C28 1.402787
N10 C26 1.407760
N11 C31 1.338738
N11 C37 1.444140
N11 N12 1.341207
N12 C32 1.313853
C13 C14 1.540050
C13 C21 1.569650
C13 C22 1.551803
C14 C20 1.399333
C14 C15 1.412341
C15 C16 1.517143
C15 C18 1.395986
C16 C17 1.538399
C16 H39 1.083366
C16 H38 1.095283
C17 H40 1.093920
C17 C24 1.524450
C17 C25 1.523261
C18 C19 1.379521
C18 H41 1.081780
C19 C23 1.382502
C20 C23 1.379441
C20 H42 1.077400
C23 H43 1.082210
C24 H46 1.091600
C24 H44 1.092607
C24 H45 1.091132
C25 H49 1.091330
C25 H47 1.091450
C25 H48 1.091633
C26 C27 1.515560
C27 C34 1.531942
C27 H50 1.088910
C27 C33 1.522639
C28 C29 1.456075
C29 C31 1.389788
C29 C32 1.415825
C30 H53 1.087570
C30 H51 1.090092
C30 H52 1.091204
C31 C35 1.481906
C32 C36 1.486821
C33 H55 1.089947
C33 H56 1.089712
C33 H54 1.090397
C34 H57 1.091328
C34 H59 1.089864
C34 H58 1.089732
C35 H62 1.091435
C35 H60 1.086526
C35 H61 1.091459
C36 H64 1.090365
C36 H65 1.090431
C36 H63 1.088595
C37 H66 1.085012
C37 H68 1.088725
C37 H67 1.088859

Solvation input

CPCM Dielectric -0.04706794Eh

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 -1960.59585185 Eh
Nuclear Repulsion 4750.25208830 Eh
Electronic Energy -6710.84794016 Eh
One Electron Energy -12145.46988230 Eh
Two Electron Energy 5434.62194214 Eh
Potential Energy -3913.38527292 Eh
Kinetic Energy 1952.78942107 Eh
Virial Ratio 2.00399758
Dispersion correction -0.045558580 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.58131 -54.28913 0.29219
y 11.46837 -9.15010 2.31826
z 41.86392 -40.30352 1.56040
μ [Debye] 7.14175

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59585185 Eh
Final Single Point Energy -1960.64141043
CPCM Dielectric -0.04706794 Eh
Nuclear Repulsion 4750.2520883 Eh
Dispersion correction -0.045558580 Eh

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