GENERAL INFO

Title: Pyflubumide_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347282
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 1.329616
F2 C21 1.330917
F3 C21 1.333888
F4 C22 1.333847
F5 C22 1.330529
F6 C22 1.336036
O7 C30 1.424035
O7 C13 1.387064
O8 C26 1.208183
O9 C28 1.214609
N10 C28 1.406030
N10 C19 1.421849
N10 C26 1.406429
N11 C37 1.442640
N11 N12 1.339630
N11 C31 1.336700
N12 C32 1.313948
C13 C14 1.538050
C13 C22 1.572631
C13 C21 1.551305
C14 C20 1.401054
C14 C15 1.406528
C15 C18 1.398629
C15 C16 1.517537
C16 H39 1.084533
C16 H38 1.095090
C16 C17 1.540277
C17 H40 1.094364
C17 C24 1.524226
C17 C25 1.523778
C18 H41 1.081981
C18 C19 1.379535
C19 C23 1.386608
C20 H42 1.078442
C20 C23 1.376471
C23 H43 1.081537
C24 H45 1.091768
C24 H46 1.092649
C24 H44 1.091626
C25 H47 1.091213
C25 H48 1.091070
C25 H49 1.090734
C26 C27 1.515127
C27 C34 1.531210
C27 H50 1.088694
C27 C33 1.524433
C28 C29 1.454561
C29 C31 1.391309
C29 C32 1.417727
C30 H51 1.087710
C30 H52 1.091711
C30 H53 1.090710
C31 C35 1.483116
C32 C36 1.487598
C33 H54 1.089606
C33 H56 1.088984
C33 H55 1.089558
C34 H59 1.089867
C34 H58 1.091015
C34 H57 1.089771
C35 H61 1.086018
C35 H62 1.091938
C35 H60 1.090717
C36 H64 1.090948
C36 H63 1.089260
C36 H65 1.089195
C37 H68 1.085597
C37 H67 1.088579
C37 H66 1.089872

Solvation input

CPCM Dielectric -0.03811236Eh

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 -1960.60988346 Eh
Nuclear Repulsion 4750.99569471 Eh
Electronic Energy -6711.60557818 Eh
One Electron Energy -12147.57260818 Eh
Two Electron Energy 5435.96703000 Eh
Potential Energy -3913.39612530 Eh
Kinetic Energy 1952.78624184 Eh
Virial Ratio 2.00400640
Dispersion correction -0.047404949 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 61.21831 -60.00991 1.20839
y 23.49794 -21.45616 2.04177
z -25.38620 24.32825 -1.05796
μ [Debye] 6.60296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60988346 Eh
Final Single Point Energy -1960.65728841
CPCM Dielectric -0.03811236 Eh
Nuclear Repulsion 4750.99569471 Eh
Dispersion correction -0.047404949 Eh

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