GENERAL INFO

Title: Hydramethylnon_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344657
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 1.341832
F2 C34 1.340158
F3 C34 1.336173
F4 C35 1.341281
F5 C35 1.344162
F6 C35 1.335290
N7 C12 1.444492
N7 H46 1.005587
N7 C16 1.348280
N8 C13 1.446394
N8 C16 1.281162
N9 N10 1.318812
N9 C16 1.386106
N9 H47 1.013889
N10 C17 1.290778
C11 C15 1.527922
C11 C14 1.522906
C11 C13 1.531266
C11 C12 1.526421
C12 H37 1.091115
C12 H36 1.096083
C13 H38 1.097567
C13 H39 1.093603
C14 H42 1.092147
C14 H41 1.092084
C14 H40 1.091862
C15 H44 1.090516
C15 H45 1.091883
C15 H43 1.092074
C17 C19 1.452151
C17 C18 1.473240
C18 H48 1.086021
C18 C20 1.337824
C19 H49 1.084710
C19 C21 1.342063
C20 H50 1.086274
C20 C22 1.463927
C21 H51 1.085468
C21 C23 1.459234
C22 C24 1.395163
C22 C26 1.399040
C23 C25 1.396561
C23 C27 1.400729
C24 C30 1.385942
C24 H52 1.082810
C25 C31 1.385310
C25 H53 1.082959
C26 H54 1.082020
C26 C32 1.380842
C27 C33 1.379869
C27 H55 1.081786
C28 C34 1.495744
C28 C32 1.394127
C28 C30 1.387421
C29 C33 1.393562
C29 C35 1.492655
C29 C31 1.387680
C30 H56 1.081355
C31 H57 1.081394
C32 H58 1.082450
C33 H59 1.082651

Solvation input

CPCM Dielectric -0.03741940Eh

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 -1785.38780637 Eh
Nuclear Repulsion 3348.71552261 Eh
Electronic Energy -5134.10332899 Eh
One Electron Energy -9103.32166524 Eh
Two Electron Energy 3969.21833625 Eh
Potential Energy -3563.72291432 Eh
Kinetic Energy 1778.33510794 Eh
Virial Ratio 2.00396590
Dispersion correction -0.025528773 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.45141 26.67583 0.22441
y 77.76961 -76.41310 1.35651
z -0.28597 -0.12741 -0.41338
μ [Debye] 3.64938

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1785.38780637 Eh
Final Single Point Energy -1785.41333515
CPCM Dielectric -0.0374194 Eh
Nuclear Repulsion 3348.71552261 Eh
Dispersion correction -0.025528773 Eh

Report data Creative Commons License
This HTML file Creative Commons License