GENERAL INFO

Title: Pyflubumide_CONF134_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347242
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 1.331010
F2 C21 1.334803
F3 C21 1.331472
F4 C22 1.331690
F5 C22 1.332405
F6 C22 1.336404
O7 C30 1.425835
O7 C13 1.387863
O8 C26 1.211380
O9 C28 1.217206
N10 C28 1.405693
N10 C26 1.400758
N10 C19 1.423509
N11 C31 1.337225
N11 C37 1.444807
N11 N12 1.342948
N12 C32 1.312533
C13 C21 1.554701
C13 C14 1.537437
C13 C22 1.565044
C14 C15 1.408450
C14 C20 1.398361
C15 C18 1.398710
C15 C16 1.513261
C16 H39 1.094542
C16 C17 1.538669
C16 H38 1.085846
C17 C24 1.524024
C17 H40 1.091804
C17 C25 1.521911
C18 H41 1.083822
C18 C19 1.381179
C19 C23 1.384444
C20 H42 1.078238
C20 C23 1.378078
C23 H43 1.081701
C24 H46 1.092880
C24 H45 1.091883
C24 H44 1.091171
C25 H48 1.091409
C25 H49 1.089788
C25 H47 1.093049
C26 C27 1.512979
C27 C33 1.531209
C27 H50 1.088508
C27 C34 1.523888
C28 C29 1.449617
C29 C31 1.392516
C29 C32 1.417341
C30 H53 1.087529
C30 H52 1.088616
C30 H51 1.090591
C31 C35 1.482506
C32 C36 1.486346
C33 H54 1.089958
C33 H56 1.089832
C33 H55 1.091445
C34 H59 1.090328
C34 H57 1.089722
C34 H58 1.089854
C35 H61 1.090504
C35 H62 1.091296
C35 H60 1.086722
C36 H64 1.088472
C36 H63 1.090286
C36 H65 1.090421
C37 H68 1.085062
C37 H67 1.087990
C37 H66 1.089064

Solvation input

CPCM Dielectric -0.04675484Eh

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 -1960.59563399 Eh
Nuclear Repulsion 4738.66128422 Eh
Electronic Energy -6699.25691822 Eh
One Electron Energy -12122.88648020 Eh
Two Electron Energy 5423.62956199 Eh
Potential Energy -3913.39404940 Eh
Kinetic Energy 1952.79841541 Eh
Virial Ratio 2.00399284
Dispersion correction -0.046565098 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.98527 -56.65821 -0.67294
y 26.72361 -24.99769 1.72593
z 12.46383 -14.48368 -2.01985
μ [Debye] 6.96632

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59563399 Eh
Final Single Point Energy -1960.64219909
CPCM Dielectric -0.04675484 Eh
Nuclear Repulsion 4738.66128422 Eh
Dispersion correction -0.046565098 Eh

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