GENERAL INFO

Title: Hydramethylnon_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344655
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 1.342308
F2 C34 1.337770
F3 C34 1.337658
F4 C35 1.337825
F5 C35 1.342472
F6 C35 1.339804
N7 H46 1.006756
N7 C12 1.444002
N7 C16 1.350771
N8 C13 1.447042
N8 C16 1.279897
N9 C16 1.386907
N9 H47 1.013287
N9 N10 1.318334
N10 C17 1.291256
C11 C14 1.522669
C11 C15 1.527946
C11 C13 1.531437
C11 C12 1.525384
C12 H36 1.096841
C12 H37 1.091015
C13 H38 1.097331
C13 H39 1.093923
C14 H42 1.091943
C14 H40 1.091939
C14 H41 1.091640
C15 H44 1.090265
C15 H45 1.091867
C15 H43 1.092014
C17 C19 1.465003
C17 C18 1.459157
C18 H48 1.085115
C18 C20 1.340150
C19 H49 1.083531
C19 C21 1.339998
C20 C22 1.459881
C20 H50 1.084957
C21 H51 1.085114
C21 C23 1.459373
C22 C24 1.396417
C22 C26 1.398265
C23 C25 1.400384
C23 C27 1.396398
C24 H52 1.082634
C24 C30 1.383468
C25 C31 1.381162
C25 H53 1.081899
C26 H54 1.081660
C26 C32 1.381351
C27 H55 1.082556
C27 C33 1.384232
C28 C32 1.391471
C28 C34 1.493352
C28 C30 1.388612
C29 C35 1.494512
C29 C33 1.387273
C29 C31 1.394088
C30 H56 1.081719
C31 H57 1.082349
C32 H58 1.081565
C33 H59 1.081111

Solvation input

CPCM Dielectric -0.03925628Eh

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 -1785.38649454 Eh
Nuclear Repulsion 3340.03116395 Eh
Electronic Energy -5125.41765849 Eh
One Electron Energy -9085.85006831 Eh
Two Electron Energy 3960.43240983 Eh
Potential Energy -3563.76021972 Eh
Kinetic Energy 1778.37372518 Eh
Virial Ratio 2.00394336
Dispersion correction -0.025203412 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.34924 16.83800 0.48876
y 77.95201 -76.84386 1.10815
z 0.34999 -0.52311 -0.17312
μ [Debye] 3.10978

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1785.38649454 Eh
Final Single Point Energy -1785.41169795
CPCM Dielectric -0.03925628 Eh
Nuclear Repulsion 3340.03116395 Eh
Dispersion correction -0.025203412 Eh

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