GENERAL INFO

Title: Hydramethylnon_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344660
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 1.336512
F2 C34 1.342717
F3 C34 1.340544
F4 C35 1.338161
F5 C35 1.338250
F6 C35 1.342941
N7 C12 1.444135
N7 H46 1.006709
N7 C16 1.350414
N8 C13 1.444816
N8 C16 1.277699
N9 H47 1.014698
N9 C16 1.387053
N9 N10 1.318250
N10 C17 1.291863
C11 C15 1.527844
C11 C14 1.522577
C11 C13 1.534031
C11 C12 1.527877
C12 H36 1.097574
C12 H37 1.092074
C13 H38 1.098717
C13 H39 1.094893
C14 H42 1.092443
C14 H41 1.092409
C14 H40 1.092178
C15 H44 1.090351
C15 H45 1.092189
C15 H43 1.092529
C17 C19 1.454407
C17 C18 1.467413
C18 C20 1.338560
C18 H48 1.087866
C19 H49 1.085053
C19 C21 1.340770
C20 H50 1.085648
C20 C22 1.462993
C21 H51 1.084499
C21 C23 1.460319
C22 C24 1.394936
C22 C26 1.399041
C23 C25 1.397880
C23 C27 1.399015
C24 H52 1.083085
C24 C30 1.386133
C25 C31 1.383757
C25 H53 1.083176
C26 H54 1.081952
C26 C32 1.380492
C27 C33 1.381010
C27 H55 1.081651
C28 C30 1.386762
C28 C34 1.496780
C28 C32 1.393996
C29 C33 1.391445
C29 C35 1.493459
C29 C31 1.389323
C30 H56 1.081425
C31 H57 1.082239
C32 H58 1.082641
C33 H59 1.081808

Solvation input

CPCM Dielectric -0.03305386Eh

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 -1785.40187257 Eh
Nuclear Repulsion 3349.01675735 Eh
Electronic Energy -5134.41862992 Eh
One Electron Energy -9103.82080868 Eh
Two Electron Energy 3969.40217876 Eh
Potential Energy -3563.73394551 Eh
Kinetic Energy 1778.33207295 Eh
Virial Ratio 2.00397552
Dispersion correction -0.025433927 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.36091 24.57123 0.21032
y 82.21118 -80.98474 1.22645
z -1.02147 0.67100 -0.35047
μ [Debye] 3.28594

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1785.40187257 Eh
Final Single Point Energy -1785.42730649
CPCM Dielectric -0.03305386 Eh
Nuclear Repulsion 3349.01675735 Eh
Dispersion correction -0.025433927 Eh

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