GENERAL INFO

Title: Pyflubumide_CONF163_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347302
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 1.335839
F2 C21 1.331285
F3 C21 1.333008
F4 C22 1.330978
F5 C22 1.329000
F6 C22 1.333020
O7 C13 1.386274
O7 C30 1.424287
O8 C26 1.210690
O9 C28 1.213419
N10 C19 1.424073
N10 C28 1.415363
N10 C26 1.397808
N11 N12 1.341240
N11 C37 1.444115
N11 C31 1.333744
N12 C32 1.312442
C13 C14 1.538902
C13 C21 1.573667
C13 C22 1.551370
C14 C20 1.399271
C14 C15 1.410636
C15 C16 1.518175
C15 C18 1.396135
C16 H38 1.084303
C16 H39 1.094909
C16 C17 1.540151
C17 C24 1.523484
C17 C25 1.524264
C17 H40 1.093889
C18 C19 1.379383
C18 H41 1.081610
C19 C23 1.384136
C20 H42 1.079049
C20 C23 1.379943
C23 H43 1.082530
C24 H46 1.091814
C24 H45 1.090613
C24 H44 1.091681
C25 H48 1.091988
C25 H49 1.092882
C25 H47 1.091522
C26 C27 1.515056
C27 H50 1.089186
C27 C34 1.520017
C27 C33 1.534621
C28 C29 1.449310
C29 C31 1.394175
C29 C32 1.421435
C30 H53 1.091639
C30 H52 1.090740
C30 H51 1.088116
C31 C35 1.482818
C32 C36 1.488833
C33 H54 1.091378
C33 H55 1.090349
C33 H56 1.090597
C34 H58 1.090619
C34 H59 1.091455
C34 H57 1.090937
C35 H61 1.089255
C35 H60 1.087004
C35 H62 1.091394
C36 H63 1.091577
C36 H64 1.089417
C36 H65 1.089239
C37 H66 1.085363
C37 H68 1.088307
C37 H67 1.089267

Solvation input

CPCM Dielectric -0.04008041Eh

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 -1960.60776341 Eh
Nuclear Repulsion 4618.04758114 Eh
Electronic Energy -6578.65534455 Eh
One Electron Energy -11882.81398795 Eh
Two Electron Energy 5304.15864339 Eh
Potential Energy -3913.37531054 Eh
Kinetic Energy 1952.76754713 Eh
Virial Ratio 2.00401493
Dispersion correction -0.044134459 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 75.75235 -72.29729 3.45506
y -6.37481 4.46236 -1.91244
z 26.28853 -27.00879 -0.72026
μ [Debye] 10.20324

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60776341 Eh
Final Single Point Energy -1960.65189787
CPCM Dielectric -0.04008041 Eh
Nuclear Repulsion 4618.04758114 Eh
Dispersion correction -0.044134459 Eh

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