GENERAL INFO

Title: Acynonapyr_CONF472_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348616
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H26F6N2O3
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 C32 1.343473
F2 C32 1.336259
F3 C32 1.343559
F4 C33 1.335908
F5 C33 1.342344
F6 C33 1.340871
O7 C16 1.430068
O7 C20 1.340837
O8 C21 1.344256
O8 N10 1.413543
O9 C31 1.421788
O9 C22 1.343805
N10 C13 1.462713
N10 C12 1.461014
N11 C21 1.318137
N11 C29 1.324738
C12 C14 1.536476
C12 C17 1.531540
C12 H36 1.092438
C13 H37 1.092979
C13 C15 1.533951
C13 C18 1.531334
C14 H39 1.092548
C14 C16 1.526225
C14 H38 1.093683
C15 H41 1.093556
C15 H40 1.092476
C15 C16 1.522152
C16 H42 1.091032
C17 H43 1.091902
C17 H44 1.092976
C17 C19 1.527470
C18 H46 1.091879
C18 H45 1.093134
C18 C19 1.527927
C19 H48 1.092103
C19 H47 1.090525
C20 C22 1.415163
C20 C23 1.384498
C21 C24 1.396499
C22 C25 1.380407
C23 C26 1.392911
C23 H49 1.081048
C24 C28 1.376607
C24 H50 1.078149
C25 C27 1.398491
C25 H51 1.082004
C26 C27 1.378799
C26 H52 1.080955
C27 C32 1.491583
C28 H53 1.082665
C28 C30 1.393057
C29 C30 1.385085
C29 H54 1.083520
C30 C33 1.490374
C31 H55 1.091185
C31 C34 1.519170
C31 H56 1.095810
C34 H58 1.092698
C34 H57 1.092749
C34 C35 1.521629
C35 H60 1.091560
C35 H61 1.090055
C35 H59 1.091656

Solvation input

CPCM Dielectric -0.03226932Eh

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 -1864.67998197 Eh
Nuclear Repulsion 3749.96344647 Eh
Electronic Energy -5614.64342844 Eh
One Electron Energy -10018.71693542 Eh
Two Electron Energy 4404.07350697 Eh
Potential Energy -3722.01397961 Eh
Kinetic Energy 1857.33399765 Eh
Virial Ratio 2.00395512
Dispersion correction -0.031404094 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.70306 -23.90171 -0.19865
y 22.75344 -21.44279 1.31065
z 3.78844 -2.12211 1.66633
μ [Debye] 5.41224

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.67998197 Eh
Final Single Point Energy -1864.71138606
CPCM Dielectric -0.03226932 Eh
Nuclear Repulsion 3749.96344647 Eh
Dispersion correction -0.031404094 Eh

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