GENERAL INFO

Title: Acynonapyr_CONF141_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348582
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 1.343506
F2 C32 1.335215
F3 C32 1.343312
F4 C33 1.342647
F5 C33 1.337987
F6 C33 1.339476
O7 C20 1.343020
O7 C16 1.433382
O8 N10 1.419142
O8 C21 1.340003
O9 C31 1.422882
O9 C22 1.344232
N10 C12 1.465690
N10 C13 1.466536
N11 C29 1.331856
N11 C21 1.314065
C12 C14 1.535406
C12 H36 1.092086
C12 C17 1.530183
C13 H37 1.091213
C13 C15 1.534055
C13 C18 1.530722
C14 H39 1.092365
C14 C16 1.522794
C14 H38 1.093389
C15 H41 1.093282
C15 H40 1.091661
C15 C16 1.525271
C16 H42 1.091480
C17 H43 1.092053
C17 C19 1.526591
C17 H44 1.092945
C18 H45 1.093123
C18 C19 1.526802
C18 H46 1.091975
C19 H48 1.091632
C19 H47 1.090166
C20 C22 1.413903
C20 C23 1.384037
C21 C24 1.400408
C22 C25 1.379540
C23 C26 1.393785
C23 H49 1.080726
C24 H50 1.081142
C24 C28 1.371893
C25 C27 1.398229
C25 H51 1.081949
C26 C27 1.378929
C26 H52 1.080862
C27 C32 1.491283
C28 H53 1.081757
C28 C30 1.397402
C29 H54 1.083311
C29 C30 1.381807
C30 C33 1.491548
C31 C34 1.511039
C31 H55 1.095292
C31 H56 1.096065
C34 H58 1.092922
C34 H57 1.092462
C34 C35 1.520704
C35 H61 1.090037
C35 H60 1.089985
C35 H59 1.091654

Solvation input

CPCM Dielectric -0.03621114Eh

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 -1864.66653953 Eh
Nuclear Repulsion 3792.22236346 Eh
Electronic Energy -5656.88890300 Eh
One Electron Energy -10103.78435630 Eh
Two Electron Energy 4446.89545330 Eh
Potential Energy -3721.99503483 Eh
Kinetic Energy 1857.32849530 Eh
Virial Ratio 2.00395086
Dispersion correction -0.030998977 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.24037 -14.91238 0.32799
y 34.64914 -33.35230 1.29684
z -3.07812 3.12580 0.04768
μ [Debye] 3.40227

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66653953 Eh
Final Single Point Energy -1864.69753851
CPCM Dielectric -0.03621114 Eh
Nuclear Repulsion 3792.22236346 Eh
Dispersion correction -0.030998977 Eh

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