GENERAL INFO

Title: Pyflubumide_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347259
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 1.333267
F2 C21 1.328978
F3 C21 1.331646
F4 C22 1.333403
F5 C22 1.330673
F6 C22 1.336125
O7 C30 1.423986
O7 C13 1.386858
O8 C26 1.209851
O9 C28 1.212524
N10 C28 1.409944
N10 C19 1.426437
N10 C26 1.399822
N11 N12 1.340931
N11 C31 1.338145
N11 C37 1.443065
N12 C32 1.312627
C13 C22 1.572736
C13 C14 1.539679
C13 C21 1.551116
C14 C20 1.398544
C14 C15 1.411587
C15 C18 1.397235
C15 C16 1.518860
C16 C17 1.537732
C16 H38 1.095228
C16 H39 1.084233
C17 C25 1.523520
C17 H40 1.094039
C17 C24 1.524640
C18 H41 1.081735
C18 C19 1.380650
C19 C23 1.383513
C20 H42 1.078353
C20 C23 1.378993
C23 H43 1.082545
C24 H46 1.092797
C24 H44 1.091698
C24 H45 1.091780
C25 H48 1.091749
C25 H49 1.091711
C25 H47 1.091675
C26 C27 1.515491
C27 C33 1.530102
C27 H50 1.089073
C27 C34 1.526102
C28 C29 1.453324
C29 C32 1.416760
C29 C31 1.389961
C30 H52 1.091665
C30 H51 1.087859
C30 H53 1.090911
C31 C35 1.482490
C32 C36 1.486903
C33 H55 1.090469
C33 H54 1.089988
C33 H56 1.091513
C34 H57 1.090824
C34 H58 1.089633
C34 H59 1.090475
C35 H62 1.091584
C35 H60 1.090537
C35 H61 1.086662
C36 H63 1.089131
C36 H65 1.090385
C36 H64 1.091185
C37 H68 1.085745
C37 H67 1.088589
C37 H66 1.090049

Solvation input

CPCM Dielectric -0.03925634Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1960.61015531 Eh
Nuclear Repulsion 4723.48419479 Eh
Electronic Energy -6684.09435011 Eh
One Electron Energy -12091.96960101 Eh
Two Electron Energy 5407.87525090 Eh
Potential Energy -3913.38371499 Eh
Kinetic Energy 1952.77355968 Eh
Virial Ratio 2.00401306
Dispersion correction -0.045072262 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 56.02668 -55.49046 0.53623
y -16.07928 16.04076 -0.03852
z -42.24220 39.28637 -2.95583
μ [Debye] 7.63637

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.61015531 Eh
Final Single Point Energy -1960.65522757
CPCM Dielectric -0.03925634 Eh
Nuclear Repulsion 4723.48419479 Eh
Dispersion correction -0.045072262 Eh

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