GENERAL INFO

Title: Acetamiprid_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352999
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H11ClN4
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
Cl1 C14 1.734978
N2 C6 1.453999
N2 C8 1.332151
N2 C9 1.452937
N3 C11 1.327228
N3 C14 1.310952
N4 C8 1.309122
N4 C15 1.304404
N5 C15 1.161847
C6 H17 1.087956
C6 H16 1.091687
C6 C7 1.505185
C7 C11 1.389595
C7 C10 1.389187
C8 C12 1.495385
C9 H19 1.087867
C9 H18 1.091060
C9 H20 1.087401
C10 C13 1.384085
C10 H21 1.083214
C11 H22 1.084696
C12 H23 1.091127
C12 H24 1.090151
C12 H25 1.086978
C13 C14 1.384339
C13 H26 1.080685

Solvation input

CPCM Dielectric -0.03932137Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1066.95641989 Eh
Nuclear Repulsion 1012.67203807 Eh
Electronic Energy -2079.62845796 Eh
One Electron Energy -3465.59759208 Eh
Two Electron Energy 1385.96913412 Eh
Potential Energy -2130.59602334 Eh
Kinetic Energy 1063.63960344 Eh
Virial Ratio 2.00311836
Dispersion correction -0.011184246 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.55797 -18.82268 -1.26471
y -14.32284 9.56636 -4.75648
z -0.54409 -0.25600 -0.80008
μ [Debye] 12.67431

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1066.95641989 Eh
Final Single Point Energy -1066.96760414
CPCM Dielectric -0.03932137 Eh
Nuclear Repulsion 1012.67203807 Eh
Dispersion correction -0.011184246 Eh

Report data Creative Commons License
This HTML file Creative Commons License