GENERAL INFO

Title: Acynonapyr_CONF158_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348573
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 1.343086
F2 C32 1.336167
F3 C32 1.343195
F4 C33 1.343060
F5 C33 1.339980
F6 C33 1.336481
O7 C16 1.433612
O7 C20 1.343249
O8 N10 1.419214
O8 C21 1.339747
O9 C31 1.422553
O9 C22 1.346311
N10 C12 1.464447
N10 C13 1.465499
N11 C29 1.331620
N11 C21 1.313602
C12 C14 1.535356
C12 C17 1.530371
C12 H36 1.091999
C13 H37 1.091283
C13 C15 1.534340
C13 C18 1.530505
C14 H39 1.092185
C14 C16 1.521741
C14 H38 1.093341
C15 H41 1.093347
C15 H40 1.091554
C15 C16 1.525103
C16 H42 1.091359
C17 H43 1.091785
C17 C19 1.527573
C17 H44 1.092621
C18 H45 1.092750
C18 C19 1.527331
C18 H46 1.091815
C19 H48 1.091624
C19 H47 1.090066
C20 C22 1.414024
C20 C23 1.383826
C21 C24 1.400609
C22 C25 1.380424
C23 C26 1.392483
C23 H49 1.080523
C24 H50 1.081074
C24 C28 1.371248
C25 C27 1.398939
C25 H51 1.082239
C26 C27 1.378974
C26 H52 1.080653
C27 C32 1.491619
C28 H53 1.081885
C28 C30 1.397671
C29 H54 1.083094
C29 C30 1.380713
C30 C33 1.490036
C31 C34 1.512661
C31 H55 1.095957
C31 H56 1.095863
C34 H57 1.092671
C34 H58 1.092597
C34 C35 1.520651
C35 H61 1.091091
C35 H60 1.089525
C35 H59 1.091079

Solvation input

CPCM Dielectric -0.03650693Eh

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 -1864.66680359 Eh
Nuclear Repulsion 3761.65576250 Eh
Electronic Energy -5626.32256610 Eh
One Electron Energy -10042.55417583 Eh
Two Electron Energy 4416.23160973 Eh
Potential Energy -3722.00149017 Eh
Kinetic Energy 1857.33468658 Eh
Virial Ratio 2.00394766
Dispersion correction -0.030487688 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.00845 -20.70105 0.30740
y 35.91633 -34.60959 1.30674
z -0.82828 0.89781 0.06953
μ [Debye] 3.41671

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66680359 Eh
Final Single Point Energy -1864.69729128
CPCM Dielectric -0.03650693 Eh
Nuclear Repulsion 3761.6557625 Eh
Dispersion correction -0.030487688 Eh

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