GENERAL INFO

Title: Azamethiphos_CONF69_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387613
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN2O5PS
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 C16 1.721977
S2 P3 2.088166
S2 C12 1.829305
P3 O5 1.591045
P3 O8 1.473804
P3 O6 1.601036
O4 C13 1.352509
O4 C14 1.372718
O5 C18 1.425126
O6 C19 1.423295
O7 C14 1.188070
N9 C14 1.380000
N9 C11 1.376880
N9 C12 1.428431
N10 C17 1.335157
N10 C11 1.301669
C11 C13 1.390332
C12 H20 1.087160
C12 H21 1.088608
C13 C15 1.365953
C15 C16 1.399563
C15 H22 1.080668
C16 C17 1.386134
C17 H23 1.082358
C18 H24 1.090847
C18 H26 1.089548
C18 H25 1.087149
C19 H27 1.086526
C19 H28 1.089589
C19 H29 1.091531

Total SCF energy

Value Units
Total Energy -2034.58483125 Eh
Nuclear Repulsion 1966.10144489 Eh
Electronic Energy -4000.68627614 Eh
One Electron Energy -6709.78677792 Eh
Two Electron Energy 2709.10050178 Eh
Potential Energy -4063.83161768 Eh
Kinetic Energy 2029.24678643 Eh
Virial Ratio 2.00263055
Dispersion correction -0.014662836 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.09430 -16.20748 -0.11318
y 11.02012 -10.09670 0.92342
z -1.40765 1.73310 0.32546
μ [Debye] 2.50524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.58483125 Eh
Final Single Point Energy -2034.59949409
Nuclear Repulsion 1966.10144489 Eh
Dispersion correction -0.014662836 Eh

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