GENERAL INFO

Title: Azinphos-methyl_CONF47_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387385
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 C11 1.841483
S1 P3 2.089463
S2 P3 1.908460
P3 O5 1.602496
P3 O4 1.596254
O4 C18 1.421018
O5 C19 1.425253
O6 C12 1.208830
N7 C12 1.388865
N7 N8 1.351149
N7 C11 1.434898
N8 N9 1.241120
N9 C13 1.383682
C10 C12 1.453006
C10 C13 1.392833
C10 C14 1.393452
C11 H20 1.085383
C11 H21 1.088668
C13 C15 1.396032
C14 H22 1.081497
C14 C16 1.378580
C15 C17 1.377193
C15 H23 1.081324
C16 C17 1.398312
C16 H24 1.081575
C17 H25 1.081619
C18 H28 1.090253
C18 H27 1.086402
C18 H26 1.092495
C19 H30 1.086984
C19 H31 1.090985
C19 H29 1.089854

Total SCF energy

Value Units
Total Energy -1916.09702788 Eh
Nuclear Repulsion 2027.09310776 Eh
Electronic Energy -3943.19013564 Eh
One Electron Energy -6666.50000387 Eh
Two Electron Energy 2723.30986823 Eh
Potential Energy -3827.02966551 Eh
Kinetic Energy 1910.93263763 Eh
Virial Ratio 2.00270255
Dispersion correction -0.018466248 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.09768 -5.51750 1.58018
y 3.73865 -3.64275 0.09591
z -0.04584 -0.02933 -0.07517
μ [Debye] 4.02843

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1916.09702788 Eh
Final Single Point Energy -1916.11549413
Nuclear Repulsion 2027.09310776 Eh
Dispersion correction -0.018466248 Eh

Report data Creative Commons License
This HTML file Creative Commons License