GENERAL INFO

Title: Azinphos-methyl_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387381
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H12N3O3PS2
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
S1 P3 2.080423
S1 C11 1.828032
S2 P3 1.909736
P3 O5 1.594763
P3 O4 1.614005
O4 C18 1.422719
O5 C19 1.426045
O6 C12 1.207754
N7 C12 1.393621
N7 N8 1.345711
N7 C11 1.442338
N8 N9 1.243764
N9 C13 1.384061
C10 C13 1.392838
C10 C12 1.455366
C10 C14 1.393668
C11 H20 1.088998
C11 H21 1.084816
C13 C15 1.396673
C14 C16 1.378553
C14 H22 1.081190
C15 C17 1.377367
C15 H23 1.081419
C16 H24 1.081622
C16 C17 1.398341
C17 H25 1.081729
C18 H27 1.090646
C18 H28 1.092404
C18 H26 1.087643
C19 H30 1.091306
C19 H31 1.088888
C19 H29 1.086438

Total SCF energy

Value Units
Total Energy -1916.09926263 Eh
Nuclear Repulsion 2001.20747873 Eh
Electronic Energy -3917.30674136 Eh
One Electron Energy -6614.59390093 Eh
Two Electron Energy 2697.28715957 Eh
Potential Energy -3827.00595098 Eh
Kinetic Energy 1910.90668836 Eh
Virial Ratio 2.00271734
Dispersion correction -0.018027434 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.29764 -6.45133 1.84631
y 10.24558 -9.27951 0.96607
z 3.89847 -3.17093 0.72753
μ [Debye] 5.61010

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.09926263 Eh
Final Single Point Energy -1916.11729006
Nuclear Repulsion 2001.20747873 Eh
Dispersion correction -0.018027434 Eh

Report data Creative Commons License
This HTML file Creative Commons License