GENERAL INFO

Title: Acynonapyr_CONF895_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348590
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 1.342299
F2 C32 1.343325
F3 C32 1.335865
F4 C33 1.342609
F5 C33 1.340277
F6 C33 1.336284
O7 C20 1.340738
O7 C16 1.429239
O8 C21 1.342429
O8 N10 1.413584
O9 C22 1.343193
O9 C31 1.424282
N10 C12 1.462631
N10 C13 1.463730
N11 C29 1.324011
N11 C21 1.318215
C12 C17 1.530812
C12 H36 1.092649
C12 C14 1.535661
C13 C18 1.530978
C13 H37 1.092744
C13 C15 1.533646
C14 H39 1.091924
C14 C16 1.527390
C14 H38 1.093535
C15 H40 1.092371
C15 H41 1.093297
C15 C16 1.523307
C16 H42 1.091747
C17 H43 1.091863
C17 H44 1.093004
C17 C19 1.527459
C18 C19 1.527561
C18 H46 1.091721
C18 H45 1.093020
C19 H48 1.092141
C19 H47 1.090573
C20 C23 1.384001
C20 C22 1.415549
C21 C24 1.396465
C22 C25 1.379929
C23 C26 1.391648
C23 H49 1.080901
C24 C28 1.377433
C24 H50 1.078645
C25 H51 1.081686
C25 C27 1.398257
C26 C27 1.378931
C26 H52 1.080861
C27 C32 1.490999
C28 H53 1.083021
C28 C30 1.393879
C29 C30 1.384558
C29 H54 1.083298
C30 C33 1.489843
C31 H56 1.091085
C31 H55 1.093015
C31 C34 1.517648
C34 H57 1.093520
C34 H58 1.093616
C34 C35 1.521633
C35 H60 1.091017
C35 H61 1.090171
C35 H59 1.090814

Solvation input

CPCM Dielectric -0.03214434Eh

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 -1864.67765489 Eh
Nuclear Repulsion 3788.16530621 Eh
Electronic Energy -5652.84296110 Eh
One Electron Energy -10095.35281975 Eh
Two Electron Energy 4442.50985865 Eh
Potential Energy -3722.03337678 Eh
Kinetic Energy 1857.35572188 Eh
Virial Ratio 2.00394213
Dispersion correction -0.032263561 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.91456 -17.31460 -0.40004
y 13.24996 -11.29259 1.95737
z -12.37340 11.96204 -0.41136
μ [Debye] 5.18460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.67765489 Eh
Final Single Point Energy -1864.70991845
CPCM Dielectric -0.03214434 Eh
Nuclear Repulsion 3788.16530621 Eh
Dispersion correction -0.032263561 Eh

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