GENERAL INFO

Title: Acynonapyr_CONF356_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348624
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 1.344100
F2 C32 1.335713
F3 C32 1.343061
F4 C33 1.336980
F5 C33 1.342646
F6 C33 1.340697
O7 C16 1.429191
O7 C20 1.339417
O8 C21 1.340105
O8 N10 1.415017
O9 C22 1.341235
O9 C31 1.420524
N10 C12 1.465674
N10 C13 1.466727
N11 C21 1.312727
N11 C29 1.330350
C12 H36 1.092809
C12 C14 1.529118
C12 C17 1.532082
C13 C15 1.531243
C13 C18 1.531345
C13 H37 1.092383
C14 H38 1.093634
C14 H39 1.092039
C14 C16 1.523196
C15 H40 1.091572
C15 C16 1.526747
C15 H41 1.093955
C16 H42 1.091758
C17 H43 1.092761
C17 C19 1.528421
C17 H44 1.092915
C18 H46 1.092731
C18 H45 1.093153
C18 C19 1.529101
C19 H48 1.092168
C19 H47 1.091169
C20 C22 1.414694
C20 C23 1.383670
C21 C24 1.399715
C22 C25 1.379546
C23 C26 1.394148
C23 H49 1.081244
C24 H50 1.081289
C24 C28 1.372114
C25 C27 1.398711
C25 H51 1.082339
C26 C27 1.378960
C26 H52 1.081180
C27 C32 1.491607
C28 C30 1.397217
C28 H53 1.082378
C29 C30 1.382319
C29 H54 1.083517
C30 C33 1.491285
C31 C34 1.511958
C31 H55 1.095844
C31 H56 1.096649
C34 H58 1.093394
C34 H57 1.092797
C34 C35 1.520976
C35 H60 1.090445
C35 H59 1.090472
C35 H61 1.092092

Solvation input

CPCM Dielectric -0.03049912Eh

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 -1864.67941106 Eh
Nuclear Repulsion 3764.07235885 Eh
Electronic Energy -5628.75176991 Eh
One Electron Energy -10047.55157348 Eh
Two Electron Energy 4418.79980357 Eh
Potential Energy -3722.01570090 Eh
Kinetic Energy 1857.33628984 Eh
Virial Ratio 2.00395358
Dispersion correction -0.030926145 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.88851 -13.53756 -0.64904
y 31.20886 -29.78264 1.42622
z -7.97936 6.69585 -1.28351
μ [Debye] 5.14847

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.67941106 Eh
Final Single Point Energy -1864.71033721
CPCM Dielectric -0.03049912 Eh
Nuclear Repulsion 3764.07235885 Eh
Dispersion correction -0.030926145 Eh

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