GENERAL INFO

Title: Pyflubumide_CONF634_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347268
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 1.329240
F2 C21 1.330936
F3 C21 1.333235
F4 C22 1.336068
F5 C22 1.334549
F6 C22 1.329638
O7 C13 1.386299
O7 C30 1.422272
O8 C26 1.206697
O9 C28 1.210692
N10 C28 1.414812
N10 C26 1.408554
N10 C19 1.413964
N11 N12 1.340470
N11 C31 1.337869
N11 C37 1.442788
N12 C32 1.313044
C13 C14 1.539894
C13 C22 1.570961
C13 C21 1.554693
C14 C15 1.412501
C14 C20 1.399574
C15 C16 1.518642
C15 C18 1.396755
C16 H38 1.083954
C16 C17 1.539368
C16 H39 1.094915
C17 H40 1.094219
C17 C25 1.524425
C17 C24 1.522653
C18 C19 1.382014
C18 H41 1.081949
C19 C23 1.385390
C20 C23 1.377747
C20 H42 1.077374
C23 H43 1.082544
C24 H44 1.091076
C24 H46 1.091417
C24 H45 1.091578
C25 H47 1.091868
C25 H48 1.092850
C25 H49 1.091594
C26 C27 1.513917
C27 C33 1.532837
C27 H50 1.089491
C27 C34 1.521679
C28 C29 1.454065
C29 C32 1.416976
C29 C31 1.390852
C30 H51 1.091532
C30 H52 1.090348
C30 H53 1.087714
C31 C35 1.483645
C32 C36 1.487270
C33 H56 1.091211
C33 H54 1.090556
C33 H55 1.090378
C34 H59 1.090232
C34 H58 1.090407
C34 H57 1.091237
C35 H62 1.091486
C35 H61 1.091135
C35 H60 1.086828
C36 H63 1.091009
C36 H65 1.089226
C36 H64 1.090426
C37 H66 1.085932
C37 H67 1.090166
C37 H68 1.088278

Solvation input

CPCM Dielectric -0.04393316Eh

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 -1960.60554999 Eh
Nuclear Repulsion 4781.79817881 Eh
Electronic Energy -6742.40372880 Eh
One Electron Energy -12207.34201446 Eh
Two Electron Energy 5464.93828566 Eh
Potential Energy -3913.39703617 Eh
Kinetic Energy 1952.79148618 Eh
Virial Ratio 2.00400148
Dispersion correction -0.047842716 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 47.06383 -49.21885 -2.15502
y 28.66099 -27.43256 1.22843
z 11.53955 -12.91450 -1.37495
μ [Debye] 7.20888

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60554999 Eh
Final Single Point Energy -1960.65339271
CPCM Dielectric -0.04393316 Eh
Nuclear Repulsion 4781.79817881 Eh
Dispersion correction -0.047842716 Eh

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