GENERAL INFO

Title: Methidathion_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382224
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 2.080908
S1 C11 1.835383
S2 C12 1.797272
S2 C13 1.739185
S3 P4 1.911025
P4 O5 1.595149
P4 O6 1.612910
O5 C14 1.427976
O6 C15 1.421170
O7 C13 1.315275
O7 C16 1.423986
O8 C12 1.196271
N9 N10 1.360330
N9 C12 1.368242
N9 C11 1.427629
N10 C13 1.272443
C11 H17 1.085959
C11 H18 1.089836
C14 H21 1.091568
C14 H20 1.088498
C14 H19 1.086724
C15 H22 1.090497
C15 H23 1.087475
C15 H24 1.092619
C16 H26 1.085782
C16 H25 1.090650
C16 H27 1.090461

Total SCF energy

Value Units
Total Energy -2181.76619383 Eh
Nuclear Repulsion 1840.31993655 Eh
Electronic Energy -4022.08613038 Eh
One Electron Energy -6669.02114399 Eh
Two Electron Energy 2646.93501361 Eh
Potential Energy -4358.28600347 Eh
Kinetic Energy 2176.51980963 Eh
Virial Ratio 2.00241045
Dispersion correction -0.015521742 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.30223 1.75588 -1.54635
y 4.52927 -3.86777 0.66151
z 1.40080 -1.47105 -0.07025
μ [Debye] 4.27878

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76619383 Eh
Final Single Point Energy -2181.78171558
Nuclear Repulsion 1840.31993655 Eh
Dispersion correction -0.015521742 Eh

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