GENERAL INFO

Title: Acynonapyr_CONF169_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348634
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 1.343740
F2 C32 1.335556
F3 C32 1.343528
F4 C33 1.342505
F5 C33 1.336386
F6 C33 1.341022
O7 C16 1.430897
O7 C20 1.339980
O8 N10 1.417580
O8 C21 1.337951
O9 C31 1.420052
O9 C22 1.342777
N10 C12 1.462661
N10 C13 1.464041
N11 C29 1.330712
N11 C21 1.312432
C12 C14 1.535418
C12 C17 1.530639
C12 H36 1.092557
C13 H37 1.092048
C13 C15 1.534818
C13 C18 1.530480
C14 H39 1.092543
C14 C16 1.523084
C14 H38 1.093398
C15 H41 1.093670
C15 H40 1.092090
C15 C16 1.525991
C16 H42 1.091912
C17 H43 1.091984
C17 C19 1.527492
C17 H44 1.092840
C18 H45 1.092976
C18 C19 1.527096
C18 H46 1.091924
C19 H48 1.092091
C19 H47 1.090601
C20 C22 1.414495
C20 C23 1.384111
C21 C24 1.401597
C22 C25 1.379643
C23 C26 1.393898
C23 H49 1.081049
C24 H50 1.081516
C24 C28 1.370817
C25 C27 1.398644
C25 H51 1.082085
C26 C27 1.378875
C26 H52 1.081115
C27 C32 1.491765
C28 H53 1.082787
C28 C30 1.398871
C29 H54 1.083283
C29 C30 1.380780
C30 C33 1.490119
C31 C34 1.512790
C31 H55 1.096609
C31 H56 1.096506
C34 H57 1.092953
C34 H58 1.092935
C34 C35 1.520966
C35 H59 1.091541
C35 H61 1.089895
C35 H60 1.091521

Solvation input

CPCM Dielectric -0.03071406Eh

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 -1864.68110680 Eh
Nuclear Repulsion 3768.22908451 Eh
Electronic Energy -5632.91019130 Eh
One Electron Energy -10055.57404702 Eh
Two Electron Energy 4422.66385572 Eh
Potential Energy -3722.01793366 Eh
Kinetic Energy 1857.33682686 Eh
Virial Ratio 2.00395420
Dispersion correction -0.030522425 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.87781 -18.71329 0.16452
y 33.47784 -32.25151 1.22633
z -1.80096 1.83251 0.03155
μ [Debye] 3.14603

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.6811068 Eh
Final Single Point Energy -1864.71162922
CPCM Dielectric -0.03071406 Eh
Nuclear Repulsion 3768.22908451 Eh
Dispersion correction -0.030522425 Eh

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