GENERAL INFO

Title: Pyflubumide_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347262
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 1.336276
F2 C21 1.330211
F3 C21 1.332804
F4 C22 1.327963
F5 C22 1.333895
F6 C22 1.331389
O7 C30 1.423380
O7 C13 1.386985
O8 C26 1.210841
O9 C28 1.209417
N10 C28 1.407008
N10 C19 1.430658
N10 C26 1.397014
N11 C37 1.442002
N11 C31 1.340866
N11 N12 1.337453
N12 C32 1.315714
C13 C14 1.540345
C13 C21 1.572403
C13 C22 1.552762
C14 C15 1.411347
C14 C20 1.398823
C15 C16 1.517870
C15 C18 1.397759
C16 H38 1.084020
C16 C17 1.538078
C16 H39 1.095210
C17 H40 1.093758
C17 C25 1.524135
C17 C24 1.523009
C18 H41 1.081589
C18 C19 1.378646
C19 C23 1.383079
C20 C23 1.378868
C20 H42 1.078426
C23 H43 1.082587
C24 H44 1.091588
C24 H46 1.091321
C24 H45 1.091217
C25 H48 1.091901
C25 H49 1.092900
C25 H47 1.091500
C26 C27 1.515027
C27 C34 1.528008
C27 C33 1.528686
C27 H50 1.088767
C28 C29 1.464241
C29 C32 1.414322
C29 C31 1.384658
C30 H53 1.090915
C30 H52 1.087854
C30 H51 1.091729
C31 C35 1.482697
C32 C36 1.488266
C33 H54 1.090911
C33 H56 1.089041
C33 H55 1.090333
C34 H57 1.091182
C34 H58 1.090601
C34 H59 1.089793
C35 H61 1.091317
C35 H62 1.091758
C35 H60 1.087286
C36 H64 1.092287
C36 H63 1.088292
C36 H65 1.088890
C37 H66 1.088655
C37 H68 1.085738
C37 H67 1.090042

Solvation input

CPCM Dielectric -0.03767768Eh

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 -1960.60751533 Eh
Nuclear Repulsion 4765.22209322 Eh
Electronic Energy -6725.82960854 Eh
One Electron Energy -12176.11248926 Eh
Two Electron Energy 5450.28288071 Eh
Potential Energy -3913.39183364 Eh
Kinetic Energy 1952.78431832 Eh
Virial Ratio 2.00400618
Dispersion correction -0.046048252 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 58.41207 -57.88137 0.53070
y 11.52305 -10.80864 0.71441
z 29.02918 -29.39342 -0.36424
μ [Debye] 2.44422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60751533 Eh
Final Single Point Energy -1960.65356358
CPCM Dielectric -0.03767768 Eh
Nuclear Repulsion 4765.22209322 Eh
Dispersion correction -0.046048252 Eh

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