GENERAL INFO

Title: Acynonapyr_CONF159_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348635
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 1.343499
F2 C32 1.336213
F3 C32 1.343352
F4 C33 1.336959
F5 C33 1.339636
F6 C33 1.341581
O7 C16 1.430771
O7 C20 1.340481
O8 N10 1.417958
O8 C21 1.337686
O9 C31 1.420113
O9 C22 1.342972
N10 C12 1.460637
N10 C13 1.463042
N11 C29 1.327914
N11 C21 1.313160
C12 C14 1.535584
C12 H36 1.092444
C12 C17 1.531159
C13 H37 1.091691
C13 C15 1.534259
C13 C18 1.530776
C14 H39 1.092299
C14 C16 1.522556
C14 H38 1.093639
C15 H41 1.093934
C15 H40 1.091775
C15 C16 1.525833
C16 H42 1.091662
C17 H43 1.091851
C17 C19 1.528261
C17 H44 1.092812
C18 H45 1.092941
C18 C19 1.527523
C18 H46 1.091861
C19 H48 1.092131
C19 H47 1.090366
C20 C22 1.414610
C20 C23 1.384003
C21 C24 1.400796
C22 C25 1.380375
C23 C26 1.392679
C23 H49 1.080843
C24 H50 1.081552
C24 C28 1.372057
C25 C27 1.399045
C25 H51 1.082380
C26 C27 1.378900
C26 H52 1.080967
C27 C32 1.491702
C28 H53 1.082665
C28 C30 1.397529
C29 H54 1.083387
C29 C30 1.381031
C30 C33 1.487914
C31 C34 1.513299
C31 H55 1.096582
C31 H56 1.096378
C34 H57 1.093003
C34 H58 1.092971
C34 C35 1.520677
C35 H60 1.091532
C35 H59 1.089988
C35 H61 1.091492

Solvation input

CPCM Dielectric -0.03049015Eh

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 -1864.68053949 Eh
Nuclear Repulsion 3764.31278092 Eh
Electronic Energy -5628.99332042 Eh
One Electron Energy -10047.74533414 Eh
Two Electron Energy 4418.75201372 Eh
Potential Energy -3722.04325272 Eh
Kinetic Energy 1857.36271323 Eh
Virial Ratio 2.00393990
Dispersion correction -0.030545509 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.28526 -21.09355 0.19171
y 36.74733 -35.40231 1.34502
z 2.17016 -1.95903 0.21113
μ [Debye] 3.49478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.68053949 Eh
Final Single Point Energy -1864.711085
CPCM Dielectric -0.03049015 Eh
Nuclear Repulsion 3764.31278092 Eh
Dispersion correction -0.030545509 Eh

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