GENERAL INFO

Title: Hydramethylnon_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344659
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 1.337827
F2 C34 1.338505
F3 C34 1.342802
F4 C35 1.337220
F5 C35 1.343750
F6 C35 1.338876
N7 C12 1.443465
N7 H46 1.005845
N7 C16 1.347945
N8 C13 1.447181
N8 C16 1.280748
N9 C16 1.387568
N9 H47 1.012830
N9 N10 1.318039
N10 C17 1.290924
C11 C14 1.527892
C11 C15 1.523038
C11 C13 1.531450
C11 C12 1.526241
C12 H36 1.090968
C12 H37 1.096241
C13 H39 1.097185
C13 H38 1.093594
C14 H42 1.090408
C14 H40 1.092084
C14 H41 1.091706
C15 H45 1.091752
C15 H44 1.091812
C15 H43 1.092151
C17 C19 1.464173
C17 C18 1.461112
C18 H48 1.085669
C18 C20 1.341167
C19 H49 1.083789
C19 C21 1.339738
C20 C22 1.459562
C20 H50 1.085416
C21 H51 1.085237
C21 C23 1.459829
C22 C24 1.398972
C22 C26 1.396493
C23 C25 1.398742
C23 C27 1.397718
C24 H52 1.081954
C24 C30 1.381546
C25 C31 1.381457
C25 H53 1.081723
C26 H54 1.082734
C26 C32 1.383768
C27 H55 1.082876
C27 C33 1.383464
C28 C30 1.392908
C28 C34 1.493783
C28 C32 1.387750
C29 C35 1.493279
C29 C33 1.389389
C29 C31 1.391727
C30 H56 1.082068
C31 H57 1.081584
C32 H58 1.081567
C33 H59 1.082058

Solvation input

CPCM Dielectric -0.03908304Eh

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 -1785.38641388 Eh
Nuclear Repulsion 3343.92991994 Eh
Electronic Energy -5129.31633382 Eh
One Electron Energy -9093.64945116 Eh
Two Electron Energy 3964.33311734 Eh
Potential Energy -3563.74317403 Eh
Kinetic Energy 1778.35676015 Eh
Virial Ratio 2.00395289
Dispersion correction -0.025273509 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.93579 16.40580 0.47002
y 80.62335 -79.43896 1.18439
z -0.64126 0.89796 0.25670
μ [Debye] 3.30393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1785.38641388 Eh
Final Single Point Energy -1785.41168739
CPCM Dielectric -0.03908304 Eh
Nuclear Repulsion 3343.92991994 Eh
Dispersion correction -0.025273509 Eh

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