GENERAL INFO

Title: Methidathion_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382212
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 2.109002
S1 C11 1.826526
S2 C12 1.796417
S2 C13 1.739033
S3 P4 1.918001
P4 O5 1.598142
P4 O6 1.597581
O5 C14 1.420964
O6 C15 1.419623
O7 C16 1.423491
O7 C13 1.315336
O8 C12 1.196872
N9 N10 1.359895
N9 C11 1.426517
N9 C12 1.367158
N10 C13 1.272822
C11 H17 1.086737
C11 H18 1.090279
C14 H19 1.086640
C14 H21 1.092182
C14 H20 1.090730
C15 H24 1.091458
C15 H23 1.086711
C15 H22 1.091253
C16 H27 1.085734
C16 H25 1.090353
C16 H26 1.090490

Total SCF energy

Value Units
Total Energy -2181.76676583 Eh
Nuclear Repulsion 1778.07383243 Eh
Electronic Energy -3959.84059827 Eh
One Electron Energy -6544.24416582 Eh
Two Electron Energy 2584.40356756 Eh
Potential Energy -4358.29741143 Eh
Kinetic Energy 2176.53064560 Eh
Virial Ratio 2.00240572
Dispersion correction -0.013224397 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.73362 -7.58829 0.14533
y 7.52357 -6.54374 0.97984
z 0.54976 -0.46963 0.08013
μ [Debye] 2.52601

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76676583 Eh
Final Single Point Energy -2181.77999023
Nuclear Repulsion 1778.07383243 Eh
Dispersion correction -0.013224397 Eh

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