GENERAL INFO

Title: Hydramethylnon_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344658
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 1.338376
F2 C34 1.342936
F3 C34 1.337744
F4 C35 1.342390
F5 C35 1.336414
F6 C35 1.342682
N7 C16 1.349938
N7 H46 1.006097
N7 C12 1.445177
N8 C16 1.280306
N8 C13 1.446313
N9 C16 1.386781
N9 N10 1.317806
N9 H47 1.014033
N10 C17 1.292294
C11 C15 1.528122
C11 C14 1.523358
C11 C13 1.531426
C11 C12 1.526840
C12 H36 1.096292
C12 H37 1.091209
C13 H38 1.097232
C13 H39 1.093432
C14 H41 1.091811
C14 H42 1.091925
C14 H40 1.091897
C15 H45 1.090363
C15 H43 1.091788
C15 H44 1.091916
C17 C19 1.452305
C17 C18 1.471053
C18 H48 1.085823
C18 C20 1.338802
C19 H49 1.084444
C19 C21 1.341912
C20 H50 1.086068
C20 C22 1.463353
C21 H51 1.085407
C21 C23 1.459903
C22 C26 1.396180
C22 C24 1.398060
C23 C27 1.396572
C23 C25 1.401218
C24 H52 1.081791
C24 C30 1.381955
C25 C31 1.379707
C25 H53 1.081742
C26 H54 1.082758
C26 C32 1.384604
C27 C33 1.385797
C27 H55 1.082801
C28 C34 1.495547
C28 C32 1.388446
C28 C30 1.392521
C29 C31 1.393838
C29 C35 1.493428
C29 C33 1.387213
C30 H56 1.081883
C31 H57 1.082671
C32 H58 1.081569
C33 H59 1.081256

Solvation input

CPCM Dielectric -0.03723382Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -1785.38776512 Eh
Nuclear Repulsion 3345.71198649 Eh
Electronic Energy -5131.09975160 Eh
One Electron Energy -9097.33218872 Eh
Two Electron Energy 3966.23243712 Eh
Potential Energy -3563.71702149 Eh
Kinetic Energy 1778.32925638 Eh
Virial Ratio 2.00396918
Dispersion correction -0.025425266 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.99240 26.19157 0.19916
y 76.27872 -74.98571 1.29302
z -0.59376 0.19877 -0.39499
μ [Debye] 3.47360

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1785.38776512 Eh
Final Single Point Energy -1785.41319038
CPCM Dielectric -0.03723382 Eh
Nuclear Repulsion 3345.71198649 Eh
Dispersion correction -0.025425266 Eh

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