GENERAL INFO

Title: Pyflubumide_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347271
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 1.335952
F2 C21 1.330636
F3 C21 1.334324
F4 C22 1.331116
F5 C22 1.329756
F6 C22 1.333222
O7 C13 1.387129
O7 C30 1.422988
O8 C26 1.208914
O9 C28 1.214184
N10 C28 1.405464
N10 C19 1.422930
N10 C26 1.403956
N11 N12 1.339105
N11 C31 1.336304
N11 C37 1.443019
N12 C32 1.313872
C13 C22 1.554777
C13 C14 1.539026
C13 C21 1.571886
C14 C20 1.398073
C14 C15 1.413334
C15 C16 1.517842
C15 C18 1.394980
C16 H39 1.083569
C16 C17 1.538196
C16 H38 1.095080
C17 H40 1.094342
C17 C24 1.524809
C17 C25 1.523330
C18 H41 1.081663
C18 C19 1.381176
C19 C23 1.382927
C20 H42 1.077806
C20 C23 1.379860
C23 H43 1.082177
C24 H45 1.091979
C24 H46 1.092999
C24 H44 1.091464
C25 H47 1.091801
C25 H48 1.091780
C25 H49 1.091571
C26 C27 1.515397
C27 C33 1.524845
C27 C34 1.531124
C27 H50 1.088919
C28 C29 1.454735
C29 C32 1.418594
C29 C31 1.391241
C30 H51 1.088000
C30 H52 1.090739
C30 H53 1.091815
C31 C35 1.483288
C32 C36 1.488340
C33 H55 1.090545
C33 H54 1.090774
C33 H56 1.089893
C34 H59 1.090469
C34 H57 1.090182
C34 H58 1.091411
C35 H62 1.091116
C35 H61 1.091931
C35 H60 1.086166
C36 H64 1.089478
C36 H65 1.090812
C36 H63 1.089027
C37 H67 1.085587
C37 H66 1.089536
C37 H68 1.089004

Solvation input

CPCM Dielectric -0.03753945Eh

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 -1960.60949027 Eh
Nuclear Repulsion 4706.73309087 Eh
Electronic Energy -6667.34258115 Eh
One Electron Energy -12059.36310220 Eh
Two Electron Energy 5392.02052106 Eh
Potential Energy -3913.38944691 Eh
Kinetic Energy 1952.77995664 Eh
Virial Ratio 2.00400943
Dispersion correction -0.044412372 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 58.72453 -57.81891 0.90562
y -3.25041 3.85694 0.60654
z 33.98475 -34.70361 -0.71886
μ [Debye] 3.31877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60949027 Eh
Final Single Point Energy -1960.65390265
CPCM Dielectric -0.03753945 Eh
Nuclear Repulsion 4706.73309087 Eh
Dispersion correction -0.044412372 Eh

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