GENERAL INFO

Title: Pyflubumide_CONF78_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347261
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 1.335857
F2 C21 1.329488
F3 C21 1.334300
F4 C22 1.331589
F5 C22 1.330151
F6 C22 1.332656
O7 C30 1.424075
O7 C13 1.388271
O8 C26 1.208547
O9 C28 1.213318
N10 C19 1.424286
N10 C26 1.405164
N10 C28 1.401307
N11 C37 1.442274
N11 N12 1.337872
N11 C31 1.339125
N12 C32 1.315388
C13 C21 1.571334
C13 C14 1.536930
C13 C22 1.550556
C14 C15 1.408790
C14 C20 1.399937
C15 C18 1.395524
C15 C16 1.516669
C16 H38 1.084258
C16 H39 1.095559
C16 C17 1.538017
C17 C24 1.523125
C17 H40 1.094042
C17 C25 1.524157
C18 H41 1.082139
C18 C19 1.379748
C19 C23 1.383941
C20 C23 1.378250
C20 H42 1.078878
C23 H43 1.081597
C24 H45 1.091663
C24 H44 1.091750
C24 H46 1.091420
C25 H49 1.092776
C25 H47 1.091437
C25 H48 1.092070
C26 C27 1.514383
C27 C33 1.525650
C27 C34 1.530739
C27 H50 1.088434
C28 C29 1.462173
C29 C32 1.416118
C29 C31 1.388170
C30 H53 1.091319
C30 H51 1.091788
C30 H52 1.088048
C31 C35 1.483284
C32 C36 1.489499
C33 H55 1.090950
C33 H54 1.089726
C33 H56 1.090580
C34 H57 1.091683
C34 H58 1.090485
C34 H59 1.090057
C35 H61 1.091832
C35 H62 1.086623
C35 H60 1.091699
C36 H64 1.090625
C36 H63 1.090148
C36 H65 1.088623
C37 H66 1.089386
C37 H68 1.085717
C37 H67 1.089730

Solvation input

CPCM Dielectric -0.03877547Eh

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 -1960.60713964 Eh
Nuclear Repulsion 4774.67669363 Eh
Electronic Energy -6735.28383327 Eh
One Electron Energy -12194.54062375 Eh
Two Electron Energy 5459.25679048 Eh
Potential Energy -3913.39538198 Eh
Kinetic Energy 1952.78824234 Eh
Virial Ratio 2.00400397
Dispersion correction -0.046051244 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 59.88135 -58.69887 1.18248
y 23.22814 -20.65630 2.57185
z -18.24173 19.39922 1.15749
μ [Debye] 7.77326

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60713964 Eh
Final Single Point Energy -1960.65319088
CPCM Dielectric -0.03877547 Eh
Nuclear Repulsion 4774.67669363 Eh
Dispersion correction -0.046051244 Eh

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