GENERAL INFO

Title: Hydramethylnon_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344661
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H24F6N4
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 C34 1.341891
F2 C34 1.337700
F3 C34 1.337612
F4 C35 1.337844
F5 C35 1.342071
F6 C35 1.339715
N7 H46 1.006890
N7 C12 1.443745
N7 C16 1.351194
N8 C16 1.277428
N8 C13 1.445582
N9 C16 1.386964
N9 H47 1.013889
N9 N10 1.316805
N10 C17 1.290849
C11 C14 1.522793
C11 C15 1.527922
C11 C13 1.534585
C11 C12 1.527063
C12 H36 1.097578
C12 H37 1.091614
C13 H38 1.098385
C13 H39 1.094880
C14 H42 1.092291
C14 H40 1.092364
C14 H41 1.091995
C15 H44 1.090244
C15 H45 1.092157
C15 H43 1.092419
C17 C19 1.465432
C17 C18 1.459834
C18 H48 1.085435
C18 C20 1.340131
C19 H49 1.083711
C19 C21 1.339924
C20 C22 1.460129
C20 H50 1.085181
C21 H51 1.085230
C21 C23 1.459471
C22 C24 1.396409
C22 C26 1.398154
C23 C25 1.400288
C23 C27 1.396308
C24 H52 1.082893
C24 C30 1.383423
C25 C31 1.381068
C25 H53 1.082072
C26 H54 1.081838
C26 C32 1.381359
C27 H55 1.082812
C27 C33 1.384230
C28 C32 1.391388
C28 C34 1.494048
C28 C30 1.388522
C29 C35 1.495131
C29 C33 1.387154
C29 C31 1.394035
C30 H56 1.081945
C31 H57 1.082570
C32 H58 1.081769
C33 H59 1.081328

Solvation input

CPCM Dielectric -0.03418639Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1785.40050160 Eh
Nuclear Repulsion 3338.75733958 Eh
Electronic Energy -5124.15784118 Eh
One Electron Energy -9083.28305647 Eh
Two Electron Energy 3959.12521529 Eh
Potential Energy -3563.75739195 Eh
Kinetic Energy 1778.35689036 Eh
Virial Ratio 2.00396074
Dispersion correction -0.025199819 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.38031 16.80520 0.42489
y 77.99748 -76.88856 1.10892
z 0.36421 -0.52498 -0.16076
μ [Debye] 3.04600

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1785.4005016 Eh
Final Single Point Energy -1785.42570141
CPCM Dielectric -0.03418639 Eh
Nuclear Repulsion 3338.75733958 Eh
Dispersion correction -0.025199819 Eh

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