GENERAL INFO

Title: Pyflubumide_CONF118_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347311
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 1.330611
F2 C21 1.331820
F3 C21 1.332903
F4 C22 1.330686
F5 C22 1.335200
F6 C22 1.333694
O7 C13 1.386499
O7 C30 1.423543
O8 C26 1.206926
O9 C28 1.215635
N10 C26 1.412007
N10 C19 1.422047
N10 C28 1.405711
N11 N12 1.340755
N11 C31 1.336689
N11 C37 1.442918
N12 C32 1.311932
C13 C21 1.555771
C13 C14 1.538866
C13 C22 1.571527
C14 C15 1.415715
C14 C20 1.396204
C15 C16 1.520016
C15 C18 1.394056
C16 H38 1.095331
C16 H39 1.084526
C16 C17 1.533955
C17 H40 1.094174
C17 C25 1.522751
C17 C24 1.525455
C18 H41 1.080771
C18 C19 1.385293
C19 C23 1.382100
C20 H42 1.077900
C20 C23 1.380904
C23 H43 1.081493
C24 H45 1.092751
C24 H46 1.091452
C24 H44 1.091924
C25 H48 1.090430
C25 H47 1.091665
C25 H49 1.092560
C26 C27 1.514496
C27 C34 1.523396
C27 C33 1.531864
C27 H50 1.089014
C28 C29 1.451760
C29 C32 1.419135
C29 C31 1.391232
C30 H51 1.091736
C30 H52 1.091129
C30 H53 1.087916
C31 C35 1.481786
C32 C36 1.487128
C33 H56 1.090402
C33 H54 1.090631
C33 H55 1.091564
C34 H59 1.090794
C34 H57 1.090101
C34 H58 1.090577
C35 H62 1.091118
C35 H61 1.090957
C35 H60 1.086470
C36 H64 1.088834
C36 H63 1.089950
C36 H65 1.090287
C37 H68 1.085618
C37 H66 1.089468
C37 H67 1.087980

Solvation input

CPCM Dielectric -0.03807555Eh

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 -1960.60926509 Eh
Nuclear Repulsion 4729.60911949 Eh
Electronic Energy -6690.21838458 Eh
One Electron Energy -12103.92625946 Eh
Two Electron Energy 5413.70787489 Eh
Potential Energy -3913.38245781 Eh
Kinetic Energy 1952.77319273 Eh
Virial Ratio 2.00401279
Dispersion correction -0.044743471 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 51.06684 -51.38967 -0.32283
y -41.80811 40.54202 -1.26608
z -19.12232 16.96651 -2.15581
μ [Debye] 6.40749

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60926509 Eh
Final Single Point Energy -1960.65400856
CPCM Dielectric -0.03807555 Eh
Nuclear Repulsion 4729.60911949 Eh
Dispersion correction -0.044743471 Eh

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