GENERAL INFO

Title: Pyflubumide_CONF133_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347306
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 1.330560
F2 C21 1.335593
F3 C21 1.332229
F4 C22 1.332392
F5 C22 1.336491
F6 C22 1.331486
O7 C30 1.424571
O7 C13 1.386055
O8 C26 1.208353
O9 C28 1.214765
N10 C28 1.407316
N10 C26 1.405619
N10 C19 1.422731
N11 N12 1.341277
N11 C31 1.337658
N11 C37 1.443501
N12 C32 1.312263
C13 C21 1.554892
C13 C14 1.538080
C13 C22 1.565886
C14 C15 1.408120
C14 C20 1.398424
C15 C18 1.399032
C15 C16 1.513277
C16 C17 1.539180
C16 H39 1.094757
C16 H38 1.086301
C17 C24 1.524500
C17 H40 1.091855
C17 C25 1.522333
C18 C19 1.381603
C18 H41 1.083304
C19 C23 1.385059
C20 H42 1.078254
C20 C23 1.377632
C23 H43 1.081497
C24 H44 1.091571
C24 H45 1.092218
C24 H46 1.093194
C25 H47 1.091757
C25 H48 1.090104
C25 H49 1.093130
C26 C27 1.515303
C27 C33 1.531462
C27 H50 1.088856
C27 C34 1.524178
C28 C29 1.451703
C29 C32 1.418291
C29 C31 1.392221
C30 H53 1.091108
C30 H52 1.088081
C30 H51 1.088863
C31 C35 1.483271
C32 C36 1.487174
C33 H55 1.090570
C33 H54 1.090119
C33 H56 1.091695
C34 H57 1.090755
C34 H58 1.090002
C34 H59 1.090569
C35 H61 1.091535
C35 H60 1.090839
C35 H62 1.086691
C36 H63 1.090388
C36 H65 1.089113
C36 H64 1.090627
C37 H68 1.085878
C37 H67 1.088870
C37 H66 1.089974

Solvation input

CPCM Dielectric -0.03780405Eh

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 -1960.60825935 Eh
Nuclear Repulsion 4736.76950631 Eh
Electronic Energy -6697.37776566 Eh
One Electron Energy -12119.04643337 Eh
Two Electron Energy 5421.66866771 Eh
Potential Energy -3913.38205629 Eh
Kinetic Energy 1952.77379694 Eh
Virial Ratio 2.00401197
Dispersion correction -0.046616694 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.90522 -56.53583 -0.63061
y 27.78173 -26.03113 1.75060
z 12.31974 -14.16506 -1.84532
μ [Debye] 6.66100

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60825935 Eh
Final Single Point Energy -1960.65487604
CPCM Dielectric -0.03780405 Eh
Nuclear Repulsion 4736.76950631 Eh
Dispersion correction -0.046616694 Eh

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