GENERAL INFO

Title: Pyflubumide_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347286
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 1.331268
F2 C21 1.333484
F3 C21 1.330197
F4 C22 1.333200
F5 C22 1.330587
F6 C22 1.335307
O7 C13 1.386993
O7 C30 1.424017
O8 C26 1.208897
O9 C28 1.213490
N10 C28 1.403666
N10 C19 1.424148
N10 C26 1.404752
N11 N12 1.338734
N11 C31 1.337920
N11 C37 1.442809
N12 C32 1.314553
C13 C14 1.538767
C13 C22 1.571783
C13 C21 1.551302
C14 C15 1.409861
C14 C20 1.399029
C15 C18 1.395787
C15 C16 1.517106
C16 H38 1.095389
C16 H39 1.084734
C16 C17 1.538962
C17 H40 1.094108
C17 C25 1.523108
C17 C24 1.524490
C18 H41 1.081807
C18 C19 1.379884
C19 C23 1.384027
C20 H42 1.078499
C20 C23 1.378805
C23 H43 1.082306
C24 H45 1.091505
C24 H44 1.092838
C24 H46 1.092145
C25 H47 1.091347
C25 H48 1.091914
C25 H49 1.091637
C26 C27 1.514719
C27 C34 1.531241
C27 C33 1.525181
C27 H50 1.088436
C28 C29 1.458439
C29 C32 1.417216
C29 C31 1.388946
C30 H51 1.090835
C30 H52 1.087884
C30 H53 1.091798
C31 C35 1.483008
C32 C36 1.488431
C33 H56 1.090382
C33 H54 1.089866
C33 H55 1.090607
C34 H57 1.090528
C34 H58 1.089858
C34 H59 1.091596
C35 H62 1.091821
C35 H60 1.091453
C35 H61 1.086455
C36 H64 1.091127
C36 H65 1.089077
C36 H63 1.089499
C37 H66 1.085671
C37 H68 1.089617
C37 H67 1.089222

Solvation input

CPCM Dielectric -0.03804654Eh

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 -1960.60921911 Eh
Nuclear Repulsion 4727.98614764 Eh
Electronic Energy -6688.59536674 Eh
One Electron Energy -12101.77435479 Eh
Two Electron Energy 5413.17898805 Eh
Potential Energy -3913.38960532 Eh
Kinetic Energy 1952.78038621 Eh
Virial Ratio 2.00400907
Dispersion correction -0.044600196 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 59.52224 -58.37269 1.14955
y -0.17024 2.47434 2.30410
z 31.42308 -32.02110 -0.59802
μ [Debye] 6.71918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60921911 Eh
Final Single Point Energy -1960.6538193
CPCM Dielectric -0.03804654 Eh
Nuclear Repulsion 4727.98614764 Eh
Dispersion correction -0.044600196 Eh

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