GENERAL INFO

Title: Acynonapyr_CONF185_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348629
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 1.343436
F2 C32 1.343693
F3 C32 1.335612
F4 C33 1.342525
F5 C33 1.339878
F6 C33 1.336300
O7 C16 1.431309
O7 C20 1.339494
O8 N10 1.416749
O8 C21 1.337488
O9 C31 1.420326
O9 C22 1.342081
N10 C12 1.462906
N10 C13 1.465658
N11 C29 1.329710
N11 C21 1.312258
C12 C14 1.535556
C12 C17 1.530012
C12 H36 1.092775
C13 H37 1.091839
C13 C15 1.533188
C13 C18 1.530244
C14 H39 1.092617
C14 C16 1.523388
C14 H38 1.093223
C15 H41 1.093628
C15 H40 1.092019
C15 C16 1.525346
C16 H42 1.092153
C17 H43 1.092031
C17 C19 1.526388
C17 H44 1.093094
C18 H45 1.093512
C18 C19 1.526421
C18 H46 1.092231
C19 H48 1.092084
C19 H47 1.090700
C20 C22 1.414350
C20 C23 1.384046
C21 C24 1.401537
C22 C25 1.379664
C23 C26 1.393642
C23 H49 1.080934
C24 H50 1.081454
C24 C28 1.371549
C25 H51 1.082103
C25 C27 1.398643
C26 H52 1.081041
C26 C27 1.378611
C27 C32 1.491474
C28 H53 1.082604
C28 C30 1.398775
C29 H54 1.083117
C29 C30 1.380266
C30 C33 1.489007
C31 C34 1.512216
C31 H55 1.096638
C31 H56 1.096612
C34 H57 1.092914
C34 H58 1.092857
C34 C35 1.520831
C35 H59 1.091398
C35 H61 1.089815
C35 H60 1.091527

Solvation input

CPCM Dielectric -0.03062793Eh

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 -1864.68072048 Eh
Nuclear Repulsion 3783.53415577 Eh
Electronic Energy -5648.21487625 Eh
One Electron Energy -10086.18036527 Eh
Two Electron Energy 4437.96548901 Eh
Potential Energy -3722.04403415 Eh
Kinetic Energy 1857.36331367 Eh
Virial Ratio 2.00393967
Dispersion correction -0.030631390 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.31088 -18.13755 0.17333
y 38.03802 -36.66940 1.36862
z -3.53749 3.51877 -0.01871
μ [Debye] 3.50686

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.68072048 Eh
Final Single Point Energy -1864.71135187
CPCM Dielectric -0.03062793 Eh
Nuclear Repulsion 3783.53415577 Eh
Dispersion correction -0.030631390 Eh

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