GENERAL INFO

Title: Acynonapyr_CONF456_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348561
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 1.344813
F2 C32 1.343612
F3 C32 1.336274
F4 C33 1.340009
F5 C33 1.342810
F6 C33 1.336513
O7 C16 1.432952
O7 C20 1.343702
O8 C21 1.345341
O8 N10 1.414200
O9 C31 1.425823
O9 C22 1.347316
N10 C12 1.464462
N10 C13 1.462849
N11 C21 1.319381
N11 C29 1.326103
C12 H36 1.092771
C12 C14 1.534258
C12 C17 1.530331
C13 C15 1.535058
C13 C18 1.531448
C13 H37 1.091977
C14 H38 1.093499
C14 H39 1.092154
C14 C16 1.521060
C15 H40 1.092189
C15 C16 1.524191
C15 H41 1.093642
C16 H42 1.090283
C17 H43 1.091728
C17 C19 1.527484
C17 H44 1.093113
C18 H46 1.091795
C18 H45 1.092727
C18 C19 1.527517
C19 H48 1.091623
C19 H47 1.090238
C20 C22 1.413535
C20 C23 1.385213
C21 C24 1.395587
C22 C25 1.380503
C23 C26 1.392566
C23 H49 1.080876
C24 C28 1.377082
C24 H50 1.077995
C25 C27 1.397439
C25 H51 1.081805
C26 C27 1.379588
C26 H52 1.080834
C27 C32 1.491360
C28 H53 1.082334
C28 C30 1.392662
C29 C30 1.384031
C29 H54 1.082982
C30 C33 1.489937
C31 H56 1.090511
C31 C34 1.517598
C31 H55 1.094475
C34 C35 1.519874
C34 H57 1.093160
C34 H58 1.092288
C35 H61 1.090264
C35 H60 1.091716
C35 H59 1.090842

Solvation input

CPCM Dielectric -0.03880905Eh

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 -1864.66621614 Eh
Nuclear Repulsion 3776.00557544 Eh
Electronic Energy -5640.67179158 Eh
One Electron Energy -10071.03731302 Eh
Two Electron Energy 4430.36552144 Eh
Potential Energy -3722.00280888 Eh
Kinetic Energy 1857.33659274 Eh
Virial Ratio 2.00394631
Dispersion correction -0.032080051 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.03532 -21.16618 -0.13086
y 26.81729 -25.26293 1.55436
z -8.28974 6.50212 -1.78762
μ [Debye] 6.03041

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66621614 Eh
Final Single Point Energy -1864.69829619
CPCM Dielectric -0.03880905 Eh
Nuclear Repulsion 3776.00557544 Eh
Dispersion correction -0.032080051 Eh

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