GENERAL INFO

Title: Acynonapyr_CONF158_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348636
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 1.343195
F2 C32 1.336423
F3 C32 1.343338
F4 C33 1.343065
F5 C33 1.340004
F6 C33 1.336282
O7 C16 1.431396
O7 C20 1.340274
O8 N10 1.417608
O8 C21 1.338155
O9 C31 1.420167
O9 C22 1.343019
N10 C12 1.462580
N10 C13 1.463694
N11 C29 1.330055
N11 C21 1.313196
C12 C14 1.536060
C12 C17 1.530854
C12 H36 1.092483
C13 H37 1.092033
C13 C15 1.535030
C13 C18 1.531107
C14 H39 1.092485
C14 C16 1.522708
C14 H38 1.093547
C15 H41 1.093737
C15 H40 1.091754
C15 C16 1.526016
C16 H42 1.091857
C17 H43 1.092004
C17 C19 1.527906
C17 H44 1.092818
C18 H45 1.092985
C18 C19 1.527544
C18 H46 1.091984
C19 H48 1.092130
C19 H47 1.090455
C20 C22 1.414980
C20 C23 1.383859
C21 C24 1.400806
C22 C25 1.380639
C23 C26 1.392615
C23 H49 1.080763
C24 H50 1.081466
C24 C28 1.371482
C25 C27 1.399352
C25 H51 1.082419
C26 C27 1.378799
C26 H52 1.080888
C27 C32 1.492021
C28 H53 1.082276
C28 C30 1.397725
C29 H54 1.083746
C29 C30 1.381988
C30 C33 1.490505
C31 H55 1.096574
C31 C34 1.513623
C31 H56 1.096381
C34 H57 1.092995
C34 C35 1.520886
C34 H58 1.092953
C35 H59 1.091486
C35 H61 1.091524
C35 H60 1.089994

Solvation input

CPCM Dielectric -0.03074602Eh

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 -1864.68079837 Eh
Nuclear Repulsion 3762.28929748 Eh
Electronic Energy -5626.97009586 Eh
One Electron Energy -10043.67925421 Eh
Two Electron Energy 4416.70915835 Eh
Potential Energy -3722.00923562 Eh
Kinetic Energy 1857.32843724 Eh
Virial Ratio 2.00395857
Dispersion correction -0.030503531 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.74800 -20.54472 0.20328
y 35.98271 -34.64274 1.33997
z -0.63078 0.73901 0.10823
μ [Debye] 3.45587

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.68079837 Eh
Final Single Point Energy -1864.7113019
CPCM Dielectric -0.03074602 Eh
Nuclear Repulsion 3762.28929748 Eh
Dispersion correction -0.030503531 Eh

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