GENERAL INFO

Title: Acynonapyr_CONF136_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348647
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 1.343008
F2 C32 1.336671
F3 C32 1.343510
F4 C33 1.335253
F5 C33 1.341137
F6 C33 1.343253
O7 C20 1.340560
O7 C16 1.430148
O8 N10 1.418529
O8 C21 1.336900
O9 C22 1.341232
O9 C31 1.420076
N10 C13 1.464026
N10 C12 1.463341
N11 C29 1.330797
N11 C21 1.312919
C12 C14 1.535173
C12 H36 1.092439
C12 C17 1.531386
C13 C18 1.531099
C13 H37 1.092035
C13 C15 1.534041
C14 H39 1.092388
C14 C16 1.522470
C14 H38 1.093259
C15 H41 1.093700
C15 H40 1.092048
C15 C16 1.526622
C16 H42 1.091014
C17 H43 1.091965
C17 C19 1.527606
C17 H44 1.092794
C18 H45 1.093008
C18 C19 1.527182
C18 H46 1.091928
C19 H48 1.092073
C19 H47 1.090624
C20 C22 1.414658
C20 C23 1.383353
C21 C24 1.401140
C22 C25 1.380253
C23 C26 1.391960
C23 H49 1.080614
C24 C28 1.370278
C24 H50 1.081383
C25 C27 1.399445
C25 H51 1.082603
C26 C27 1.378360
C26 H52 1.080774
C27 C32 1.490598
C28 C30 1.398232
C28 H53 1.082586
C29 H54 1.083550
C29 C30 1.381388
C30 C33 1.489748
C31 H56 1.095793
C31 H55 1.096658
C31 C34 1.513528
C34 H58 1.092756
C34 C35 1.521637
C34 H57 1.093392
C35 H61 1.090378
C35 H59 1.090604
C35 H60 1.091946

Solvation input

CPCM Dielectric -0.03050816Eh

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 -1864.68099724 Eh
Nuclear Repulsion 3787.67222863 Eh
Electronic Energy -5652.35322587 Eh
One Electron Energy -10094.51073771 Eh
Two Electron Energy 4442.15751184 Eh
Potential Energy -3722.03353438 Eh
Kinetic Energy 1857.35253714 Eh
Virial Ratio 2.00394565
Dispersion correction -0.031064252 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.10753 -17.87789 0.22964
y 37.50025 -36.24574 1.25451
z 1.09338 -0.81922 0.27416
μ [Debye] 3.31575

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.68099724 Eh
Final Single Point Energy -1864.71206149
CPCM Dielectric -0.03050816 Eh
Nuclear Repulsion 3787.67222863 Eh
Dispersion correction -0.031064252 Eh

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