GENERAL INFO

Title: Acynonapyr_CONF159_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348572
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 1.343569
F2 C32 1.336026
F3 C32 1.343268
F4 C33 1.336971
F5 C33 1.339369
F6 C33 1.341653
O7 C16 1.432705
O7 C20 1.343585
O8 N10 1.419840
O8 C21 1.339122
O9 C31 1.422174
O9 C22 1.346326
N10 C12 1.462213
N10 C13 1.464506
N11 C29 1.329454
N11 C21 1.313887
C12 C14 1.534927
C12 H36 1.091894
C12 C17 1.530525
C13 H37 1.091069
C13 C15 1.533738
C13 C18 1.530144
C14 H39 1.091938
C14 C16 1.521871
C14 H38 1.093441
C15 H41 1.093627
C15 H40 1.091501
C15 C16 1.525141
C16 H42 1.091229
C17 H43 1.091474
C17 C19 1.528435
C17 H44 1.092311
C18 H45 1.092487
C18 C19 1.527684
C18 H46 1.091498
C19 H48 1.091686
C19 H47 1.089984
C20 C22 1.413827
C20 C23 1.383852
C21 C24 1.400575
C22 C25 1.380098
C23 C26 1.392630
C23 H49 1.080677
C24 H50 1.081225
C24 C28 1.371818
C25 C27 1.398765
C25 H51 1.082315
C26 C27 1.379156
C26 H52 1.080753
C27 C32 1.491325
C28 H53 1.082263
C28 C30 1.397364
C29 H54 1.082822
C29 C30 1.380037
C30 C33 1.487791
C31 C34 1.512908
C31 H55 1.095986
C31 H56 1.095802
C34 H57 1.092643
C34 H58 1.092619
C34 C35 1.520566
C35 H60 1.091091
C35 H59 1.089522
C35 H61 1.091060

Solvation input

CPCM Dielectric -0.03627069Eh

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 -1864.66654786 Eh
Nuclear Repulsion 3763.14338328 Eh
Electronic Energy -5627.80993114 Eh
One Electron Energy -10045.54726467 Eh
Two Electron Energy 4417.73733352 Eh
Potential Energy -3722.03018912 Eh
Kinetic Energy 1857.36364126 Eh
Virial Ratio 2.00393187
Dispersion correction -0.030521959 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.48708 -21.19002 0.29706
y 36.54879 -35.24045 1.30833
z 1.91725 -1.74996 0.16730
μ [Debye] 3.43657

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66654786 Eh
Final Single Point Energy -1864.69706982
CPCM Dielectric -0.03627069 Eh
Nuclear Repulsion 3763.14338328 Eh
Dispersion correction -0.030521959 Eh

Report data Creative Commons License
This HTML file Creative Commons License