GENERAL INFO

Title: Pyflubumide_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347303
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 1.336361
F2 C21 1.330064
F3 C21 1.333572
F4 C22 1.332183
F5 C22 1.331728
F6 C22 1.330004
O7 C30 1.422075
O7 C13 1.387091
O8 C26 1.207851
O9 C28 1.213306
N10 C28 1.405600
N10 C19 1.425084
N10 C26 1.411302
N11 C31 1.338857
N11 C37 1.442848
N11 N12 1.339554
N12 C32 1.312786
C13 C14 1.539326
C13 C21 1.568245
C13 C22 1.555342
C14 C20 1.399158
C14 C15 1.412952
C15 C16 1.517238
C15 C18 1.394999
C16 C17 1.540206
C16 H39 1.083469
C16 H38 1.094921
C17 H40 1.094398
C17 C24 1.524403
C17 C25 1.523358
C18 H41 1.081932
C18 C19 1.380595
C19 C23 1.382923
C20 C23 1.379878
C20 H42 1.077375
C23 H43 1.082220
C24 H46 1.091960
C24 H44 1.092881
C24 H45 1.091490
C25 H49 1.091782
C25 H47 1.091752
C25 H48 1.091362
C26 C27 1.517141
C27 H50 1.089609
C27 C33 1.522489
C27 C34 1.531882
C28 C29 1.457324
C29 C31 1.389803
C29 C32 1.417313
C30 H53 1.088154
C30 H51 1.090889
C30 H52 1.091849
C31 C35 1.482621
C32 C36 1.487335
C33 H55 1.090419
C33 H56 1.089844
C33 H54 1.090737
C34 H57 1.091685
C34 H59 1.090188
C34 H58 1.090052
C35 H61 1.091331
C35 H62 1.091616
C35 H60 1.086565
C36 H65 1.089192
C36 H63 1.090519
C36 H64 1.090636
C37 H68 1.085593
C37 H67 1.089601
C37 H66 1.089335

Solvation input

CPCM Dielectric -0.03789642Eh

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 -1960.60751906 Eh
Nuclear Repulsion 4762.14131707 Eh
Electronic Energy -6722.74883614 Eh
One Electron Energy -12169.16708474 Eh
Two Electron Energy 5446.41824860 Eh
Potential Energy -3913.38956075 Eh
Kinetic Energy 1952.78204169 Eh
Virial Ratio 2.00400735
Dispersion correction -0.045849728 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 52.51960 -52.43837 0.08122
y 7.06663 -5.03002 2.03661
z 41.84171 -40.48573 1.35598
μ [Debye] 6.22252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60751906 Eh
Final Single Point Energy -1960.65336879
CPCM Dielectric -0.03789642 Eh
Nuclear Repulsion 4762.14131707 Eh
Dispersion correction -0.045849728 Eh

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