GENERAL INFO

Title: Acynonapyr_CONF384_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348619
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 1.343723
F2 C32 1.336403
F3 C32 1.342667
F4 C33 1.340309
F5 C33 1.336347
F6 C33 1.343132
O7 C20 1.340628
O7 C16 1.429254
O8 C21 1.338476
O8 N10 1.415409
O9 C31 1.420344
O9 C22 1.342074
N10 C13 1.464649
N10 C12 1.466124
N11 C21 1.312644
N11 C29 1.330367
C12 C14 1.531344
C12 H36 1.092459
C12 C17 1.531305
C13 H37 1.092857
C13 C15 1.530298
C13 C18 1.532386
C14 H39 1.091452
C14 C16 1.526930
C14 H38 1.093763
C15 H41 1.093515
C15 H40 1.091992
C15 C16 1.523475
C16 H42 1.091636
C17 C19 1.528855
C17 H43 1.092506
C17 H44 1.093136
C18 H45 1.092913
C18 H46 1.092582
C18 C19 1.528976
C19 H48 1.092310
C19 H47 1.090900
C20 C22 1.414223
C20 C23 1.383693
C21 C24 1.400844
C22 C25 1.380263
C23 C26 1.393102
C23 H49 1.081113
C24 H50 1.081524
C24 C28 1.371159
C25 C27 1.398629
C25 H51 1.082166
C26 C27 1.379233
C26 H52 1.080979
C27 C32 1.491915
C28 H53 1.082469
C28 C30 1.398077
C29 C30 1.381340
C29 H54 1.083546
C30 C33 1.489909
C31 H56 1.096563
C31 C34 1.512884
C31 H55 1.096504
C34 H58 1.093012
C34 H57 1.093002
C34 C35 1.520618
C35 H60 1.089993
C35 H61 1.091561
C35 H59 1.091507

Solvation input

CPCM Dielectric -0.03089519Eh

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 -1864.67981078 Eh
Nuclear Repulsion 3742.06351720 Eh
Electronic Energy -5606.74332798 Eh
One Electron Energy -10003.43390050 Eh
Two Electron Energy 4396.69057252 Eh
Potential Energy -3722.01957685 Eh
Kinetic Energy 1857.33976607 Eh
Virial Ratio 2.00395191
Dispersion correction -0.030451734 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.55983 -19.12892 -0.56909
y 35.86844 -34.17299 1.69546
z -2.25288 3.26557 1.01269
μ [Debye] 5.22398

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.67981078 Eh
Final Single Point Energy -1864.71026252
CPCM Dielectric -0.03089519 Eh
Nuclear Repulsion 3742.0635172 Eh
Dispersion correction -0.030451734 Eh

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