GENERAL INFO

Title: Acynonapyr_CONF183_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348568
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 1.343488
F2 C32 1.335259
F3 C32 1.343618
F4 C33 1.340526
F5 C33 1.343049
F6 C33 1.336586
O7 C16 1.433711
O7 C20 1.342996
O8 N10 1.419636
O8 C21 1.338690
O9 C31 1.422563
O9 C22 1.346774
N10 C12 1.463815
N10 C13 1.464978
N11 C29 1.331616
N11 C21 1.312903
C12 C14 1.534419
C12 H36 1.091956
C12 C17 1.529253
C13 H37 1.091443
C13 C15 1.533943
C13 C18 1.529548
C14 H39 1.092024
C14 C16 1.523615
C14 H38 1.092812
C15 H41 1.093044
C15 H40 1.091612
C15 C16 1.526791
C16 H42 1.091664
C17 H43 1.091399
C17 C19 1.526172
C17 H44 1.092474
C18 H45 1.092545
C18 C19 1.525992
C18 H46 1.091296
C19 H48 1.091687
C19 H47 1.090372
C20 C22 1.413677
C20 C23 1.384140
C21 C24 1.401207
C22 C25 1.379464
C23 C26 1.393266
C23 H49 1.080681
C24 H50 1.081088
C24 C28 1.370397
C25 C27 1.397747
C25 H51 1.081823
C26 C27 1.378745
C26 H52 1.080864
C27 C32 1.490478
C28 H53 1.082311
C28 C30 1.398468
C29 H54 1.082646
C29 C30 1.379829
C30 C33 1.489342
C31 C34 1.512131
C31 H55 1.095880
C31 H56 1.095839
C34 H57 1.092474
C34 H58 1.092440
C34 C35 1.521238
C35 H59 1.091126
C35 H61 1.089403
C35 H60 1.091171

Solvation input

CPCM Dielectric -0.03645107Eh

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 -1864.66701734 Eh
Nuclear Repulsion 3773.11216192 Eh
Electronic Energy -5637.77917925 Eh
One Electron Energy -10065.48637948 Eh
Two Electron Energy 4427.70720023 Eh
Potential Energy -3722.02353330 Eh
Kinetic Energy 1857.35651597 Eh
Virial Ratio 2.00393597
Dispersion correction -0.030502271 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.12646 -18.78982 0.33664
y 34.84717 -33.62112 1.22605
z -2.67293 2.61582 -0.05711
μ [Debye] 3.23496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66701734 Eh
Final Single Point Energy -1864.69751961
CPCM Dielectric -0.03645107 Eh
Nuclear Repulsion 3773.11216192 Eh
Dispersion correction -0.030502271 Eh

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