GENERAL INFO

Title: Azamethiphos_CONF71_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387611
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 1.723281
S2 P3 2.081392
S2 C12 1.828848
P3 O6 1.600365
P3 O5 1.598329
P3 O8 1.472221
O4 C14 1.373517
O4 C13 1.352226
O5 C18 1.427438
O6 C19 1.425042
O7 C14 1.187103
N9 C14 1.380080
N9 C11 1.377384
N9 C12 1.430597
N10 C17 1.335002
N10 C11 1.300522
C11 C13 1.390359
C12 H20 1.087975
C12 H21 1.088397
C13 C15 1.366356
C15 C16 1.400282
C15 H22 1.080777
C16 C17 1.386344
C17 H23 1.082376
C18 H25 1.087332
C18 H26 1.089872
C18 H24 1.091194
C19 H29 1.087097
C19 H27 1.089612
C19 H28 1.091781

Total SCF energy

Value Units
Total Energy -2034.58272501 Eh
Nuclear Repulsion 2011.36603484 Eh
Electronic Energy -4045.94875985 Eh
One Electron Energy -6800.27367312 Eh
Two Electron Energy 2754.32491327 Eh
Potential Energy -4063.83053276 Eh
Kinetic Energy 2029.24780775 Eh
Virial Ratio 2.00262901
Dispersion correction -0.016285853 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.35943 -13.54599 -0.18656
y 10.20958 -9.42949 0.78009
z 0.14887 0.24844 0.39731
μ [Debye] 2.27515

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.58272501 Eh
Final Single Point Energy -2034.59901087
Nuclear Repulsion 2011.36603484 Eh
Dispersion correction -0.016285853 Eh

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