GENERAL INFO

Title: Acynonapyr_CONF784_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348533
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 1.343952
F2 C32 1.336407
F3 C32 1.341354
F4 C33 1.339693
F5 C33 1.336158
F6 C33 1.342021
O7 C16 1.431744
O7 C20 1.341919
O8 N10 1.413316
O8 C21 1.344824
O9 C31 1.423151
O9 C22 1.345671
N10 C12 1.467809
N10 C13 1.466849
N11 C21 1.319338
N11 C29 1.325994
C12 C17 1.530473
C12 C14 1.528930
C12 H36 1.092816
C13 C15 1.531883
C13 C18 1.530354
C13 H37 1.092324
C14 H38 1.093084
C14 H39 1.091486
C14 C16 1.523780
C15 H40 1.091511
C15 C16 1.527272
C15 H41 1.093179
C16 H42 1.091419
C17 H43 1.092252
C17 C19 1.527860
C17 H44 1.093090
C18 H46 1.092327
C18 H45 1.093019
C18 C19 1.527333
C19 H48 1.091819
C19 H47 1.090943
C20 C22 1.413713
C20 C23 1.383251
C21 C24 1.395445
C22 C25 1.380306
C23 C26 1.393087
C23 H49 1.080873
C24 C28 1.376925
C24 H50 1.077439
C25 C27 1.398831
C25 H51 1.082257
C26 C27 1.379592
C26 H52 1.080772
C27 C32 1.491892
C28 C30 1.393143
C28 H53 1.082432
C29 H54 1.082765
C29 C30 1.383476
C30 C33 1.489960
C31 C34 1.512799
C31 H55 1.095933
C31 H56 1.095858
C34 H57 1.092709
C34 H58 1.092635
C34 C35 1.521150
C35 H60 1.090981
C35 H59 1.089776
C35 H61 1.091110

Solvation input

CPCM Dielectric -0.03646758Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1864.66692751 Eh
Nuclear Repulsion 3735.12933155 Eh
Electronic Energy -5599.79625906 Eh
One Electron Energy -9988.70886479 Eh
Two Electron Energy 4388.91260573 Eh
Potential Energy -3722.01300443 Eh
Kinetic Energy 1857.34607692 Eh
Virial Ratio 2.00394157
Dispersion correction -0.030663100 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.77011 -17.98864 0.78147
y 23.46238 -22.68014 0.78223
z -2.99274 3.08122 0.08849
μ [Debye] 2.81946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66692751 Eh
Final Single Point Energy -1864.69759061
CPCM Dielectric -0.03646758 Eh
Nuclear Repulsion 3735.12933155 Eh
Dispersion correction -0.030663100 Eh

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