GENERAL INFO

Title: Acynonapyr_CONF358_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348623
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 1.342187
F2 C32 1.336115
F3 C32 1.343599
F4 C33 1.340119
F5 C33 1.336381
F6 C33 1.341541
O7 C16 1.430444
O7 C20 1.339574
O8 N10 1.415684
O8 C21 1.339915
O9 C31 1.421228
O9 C22 1.341936
N10 C12 1.462760
N10 C13 1.466069
N11 C29 1.328447
N11 C21 1.312746
C12 C14 1.531485
C12 H36 1.092811
C12 C17 1.531442
C13 C18 1.530902
C13 H37 1.091833
C13 C15 1.530041
C14 H39 1.091965
C14 C16 1.524957
C14 H38 1.093267
C15 H41 1.093745
C15 H40 1.091396
C15 C16 1.525946
C16 H42 1.092320
C17 H43 1.092698
C17 C19 1.527434
C17 H44 1.093308
C18 H46 1.092766
C18 H45 1.093548
C18 C19 1.528466
C19 H48 1.092298
C19 H47 1.091275
C20 C22 1.414543
C20 C23 1.384017
C21 C24 1.400440
C22 C25 1.380159
C23 C26 1.393303
C23 H49 1.080945
C24 C28 1.373010
C24 H50 1.081482
C25 C27 1.398117
C25 H51 1.081893
C26 H52 1.081100
C26 C27 1.378817
C27 C32 1.491497
C28 H53 1.082687
C28 C30 1.398028
C29 C30 1.381058
C29 H54 1.083228
C30 C33 1.490113
C31 C34 1.511479
C31 H55 1.095982
C31 H56 1.096849
C34 H58 1.093477
C34 H57 1.093082
C34 C35 1.520809
C35 H60 1.092035
C35 H61 1.090612
C35 H59 1.090577

Solvation input

CPCM Dielectric -0.03016318Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1864.67922469 Eh
Nuclear Repulsion 3771.99390451 Eh
Electronic Energy -5636.67312920 Eh
One Electron Energy -10063.44201415 Eh
Two Electron Energy 4426.76888495 Eh
Potential Energy -3722.03490644 Eh
Kinetic Energy 1857.35568175 Eh
Virial Ratio 2.00394299
Dispersion correction -0.030901602 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.88322 -13.54312 -0.65990
y 35.52293 -33.95808 1.56485
z -6.93426 5.68492 -1.24935
μ [Debye] 5.35897

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.67922469 Eh
Final Single Point Energy -1864.71012629
CPCM Dielectric -0.03016318 Eh
Nuclear Repulsion 3771.99390451 Eh
Dispersion correction -0.030901602 Eh

Report data Creative Commons License
This HTML file Creative Commons License