GENERAL INFO

Title: Azamethiphos_CONF73_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387609
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 1.723244
S2 P3 2.081511
S2 C12 1.828427
P3 O6 1.600104
P3 O5 1.597992
P3 O8 1.472200
O4 C14 1.373765
O4 C13 1.352140
O5 C18 1.427258
O6 C19 1.425230
O7 C14 1.186981
N9 C14 1.380061
N9 C11 1.377406
N9 C12 1.430861
N10 C17 1.334965
N10 C11 1.300416
C11 C13 1.390353
C12 H20 1.087948
C12 H21 1.088326
C13 C15 1.366482
C15 C16 1.400297
C15 H22 1.080790
C16 C17 1.386362
C17 H23 1.082338
C18 H24 1.087439
C18 H25 1.089692
C18 H26 1.090816
C19 H28 1.086969
C19 H29 1.089566
C19 H27 1.091560

Total SCF energy

Value Units
Total Energy -2034.58260094 Eh
Nuclear Repulsion 2014.07447275 Eh
Electronic Energy -4048.65707368 Eh
One Electron Energy -6805.68173204 Eh
Two Electron Energy 2757.02465836 Eh
Potential Energy -4063.83369520 Eh
Kinetic Energy 2029.25109426 Eh
Virial Ratio 2.00262733
Dispersion correction -0.016385344 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.34842 -13.52950 -0.18108
y 9.89096 -9.12335 0.76761
z 0.05520 0.31108 0.36628
μ [Debye] 2.21030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.58260094 Eh
Final Single Point Energy -2034.59898628
Nuclear Repulsion 2014.07447275 Eh
Dispersion correction -0.016385344 Eh

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