GENERAL INFO

Title: Pyflubumide_CONF326_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347283
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 1.336701
F2 C21 1.330542
F3 C21 1.333423
F4 C22 1.329797
F5 C22 1.334492
F6 C22 1.331175
O7 C30 1.423841
O7 C13 1.386547
O8 C26 1.211805
O9 C28 1.211209
N10 C28 1.425769
N10 C19 1.421006
N10 C26 1.390461
N11 C31 1.335078
N11 N12 1.343045
N11 C37 1.444654
N12 C32 1.310191
C13 C14 1.538459
C13 C21 1.571556
C13 C22 1.554741
C14 C20 1.399341
C14 C15 1.410694
C15 C18 1.395865
C15 C16 1.518310
C16 H39 1.095492
C16 H38 1.083564
C16 C17 1.536555
C17 H40 1.094049
C17 C24 1.523439
C17 C25 1.524627
C18 H41 1.082053
C18 C19 1.382028
C19 C23 1.384495
C20 H42 1.078644
C20 C23 1.379857
C23 H43 1.081402
C24 H45 1.091126
C24 H44 1.091547
C24 H46 1.091918
C25 H47 1.091936
C25 H48 1.092902
C25 H49 1.091431
C26 C27 1.515672
C27 H50 1.089771
C27 C33 1.519945
C27 C34 1.534452
C28 C29 1.445699
C29 C31 1.398292
C29 C32 1.420331
C30 H53 1.091170
C30 H51 1.091913
C30 H52 1.087976
C31 C35 1.486203
C32 C36 1.485788
C33 H56 1.090058
C33 H55 1.091026
C33 H54 1.090692
C34 H58 1.090890
C34 H59 1.090464
C34 H57 1.091099
C35 H60 1.090045
C35 H61 1.086537
C35 H62 1.092152
C36 H64 1.090404
C36 H65 1.089055
C36 H63 1.090463
C37 H67 1.089773
C37 H68 1.085520
C37 H66 1.087700

Solvation input

CPCM Dielectric -0.04049050Eh

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 -1960.60852724 Eh
Nuclear Repulsion 4646.66229210 Eh
Electronic Energy -6607.27081934 Eh
One Electron Energy -11938.83575172 Eh
Two Electron Energy 5331.56493238 Eh
Potential Energy -3913.36327118 Eh
Kinetic Energy 1952.75474394 Eh
Virial Ratio 2.00402190
Dispersion correction -0.044357833 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 69.15018 -66.94181 2.20837
y 37.10009 -35.18796 1.91213
z -4.70551 4.34045 -0.36507
μ [Debye] 7.48275

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60852724 Eh
Final Single Point Energy -1960.65288507
CPCM Dielectric -0.0404905 Eh
Nuclear Repulsion 4646.6622921 Eh
Dispersion correction -0.044357833 Eh

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