GENERAL INFO

Title: Methidathion_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382219
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H11N2O4PS3
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 P4 2.079781
S1 C11 1.836204
S2 C12 1.795675
S2 C13 1.740137
S3 P4 1.910935
P4 O6 1.598298
P4 O5 1.610051
O5 C14 1.421138
O6 C15 1.426896
O7 C13 1.314513
O7 C16 1.424144
O8 C12 1.196677
N9 N10 1.359890
N9 C12 1.368074
N9 C11 1.425792
N10 C13 1.271638
C11 H17 1.086570
C11 H18 1.089720
C14 H20 1.087139
C14 H21 1.090311
C14 H19 1.092452
C15 H22 1.091206
C15 H24 1.086825
C15 H23 1.089169
C16 H27 1.085729
C16 H26 1.090339
C16 H25 1.090610

Total SCF energy

Value Units
Total Energy -2181.76620971 Eh
Nuclear Repulsion 1815.90963194 Eh
Electronic Energy -3997.67584165 Eh
One Electron Energy -6620.48211215 Eh
Two Electron Energy 2622.80627050 Eh
Potential Energy -4358.29435059 Eh
Kinetic Energy 2176.52814088 Eh
Virial Ratio 2.00240662
Dispersion correction -0.014124688 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.69656 -1.67114 -0.97457
y -1.28389 1.17826 -0.10563
z -1.27592 0.75739 -0.51853
μ [Debye] 2.81879

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76620971 Eh
Final Single Point Energy -2181.7803344
Nuclear Repulsion 1815.90963194 Eh
Dispersion correction -0.014124688 Eh

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