GENERAL INFO

Title: Pyflubumide_CONF126_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347308
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 1.335374
F2 C21 1.329936
F3 C21 1.333737
F4 C22 1.329853
F5 C22 1.333834
F6 C22 1.331164
O7 C30 1.423161
O7 C13 1.387399
O8 C26 1.209232
O9 C28 1.213342
N10 C26 1.403916
N10 C28 1.406328
N10 C19 1.424742
N11 C31 1.338480
N11 C37 1.442911
N11 N12 1.339879
N12 C32 1.313002
C13 C14 1.537113
C13 C21 1.571907
C13 C22 1.549967
C14 C20 1.399230
C14 C15 1.408114
C15 C16 1.516036
C15 C18 1.396546
C16 H39 1.095204
C16 H38 1.084451
C16 C17 1.539285
C17 H40 1.094496
C17 C24 1.523382
C17 C25 1.524450
C18 H41 1.082312
C18 C19 1.379460
C19 C23 1.384392
C20 H42 1.078451
C20 C23 1.377207
C23 H43 1.082155
C24 H45 1.091246
C24 H44 1.091677
C24 H46 1.091667
C25 H48 1.092066
C25 H47 1.091567
C25 H49 1.092759
C26 C27 1.515033
C27 C34 1.525834
C27 C33 1.530602
C27 H50 1.088529
C28 C29 1.456835
C29 C31 1.389862
C29 C32 1.416911
C30 H53 1.091206
C30 H51 1.091684
C30 H52 1.087869
C31 C35 1.482771
C32 C36 1.486895
C33 H54 1.091554
C33 H56 1.090606
C33 H55 1.090026
C34 H57 1.090754
C34 H58 1.089583
C34 H59 1.090392
C35 H60 1.091560
C35 H62 1.091790
C35 H61 1.086802
C36 H63 1.088926
C36 H65 1.090032
C36 H64 1.090833
C37 H68 1.085610
C37 H66 1.089396
C37 H67 1.089705

Solvation input

CPCM Dielectric -0.04077439Eh

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 -1960.60836724 Eh
Nuclear Repulsion 4765.41914690 Eh
Electronic Energy -6726.02751414 Eh
One Electron Energy -12175.59020335 Eh
Two Electron Energy 5449.56268921 Eh
Potential Energy -3913.40736711 Eh
Kinetic Energy 1952.79899987 Eh
Virial Ratio 2.00399906
Dispersion correction -0.045649033 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 50.10090 -50.04107 0.05983
y -44.72201 43.29184 -1.43017
z -12.13414 8.71568 -3.41845
μ [Debye] 9.42003

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60836724 Eh
Final Single Point Energy -1960.65401627
CPCM Dielectric -0.04077439 Eh
Nuclear Repulsion 4765.4191469 Eh
Dispersion correction -0.045649033 Eh

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