GENERAL INFO

Title: Methidathion_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382208
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 2.084595
S1 C11 1.830332
S2 C12 1.796606
S2 C13 1.740559
S3 P4 1.920019
P4 O6 1.607361
P4 O5 1.599526
O5 C14 1.423347
O6 C15 1.421433
O7 C16 1.425919
O7 C13 1.315059
O8 C12 1.195898
N9 C11 1.425629
N9 C12 1.369526
N9 N10 1.359869
N10 C13 1.270605
C11 H17 1.088537
C11 H18 1.087420
C14 H20 1.090468
C14 H19 1.087359
C14 H21 1.091803
C15 H24 1.090453
C15 H22 1.087228
C15 H23 1.091871
C16 H26 1.090375
C16 H27 1.090658
C16 H25 1.085933

Total SCF energy

Value Units
Total Energy -2181.76535023 Eh
Nuclear Repulsion 1821.44475580 Eh
Electronic Energy -4003.21010604 Eh
One Electron Energy -6631.43089173 Eh
Two Electron Energy 2628.22078569 Eh
Potential Energy -4358.31145200 Eh
Kinetic Energy 2176.54610177 Eh
Virial Ratio 2.00239795
Dispersion correction -0.014105464 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.81581 -10.03942 0.77638
y 10.12075 -8.96170 1.15905
z 2.48159 -2.48827 -0.00668
μ [Debye] 3.54597

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76535023 Eh
Final Single Point Energy -2181.7794557
Nuclear Repulsion 1821.4447558 Eh
Dispersion correction -0.014105464 Eh

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