GENERAL INFO

Title: Methidathion_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382222
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 2.079683
S1 C11 1.836150
S2 C12 1.795670
S2 C13 1.740104
S3 P4 1.910728
P4 O6 1.598870
P4 O5 1.609428
O5 C14 1.420624
O6 C15 1.426883
O7 C13 1.314586
O7 C16 1.424140
O8 C12 1.196630
N9 N10 1.359838
N9 C12 1.368233
N9 C11 1.425765
N10 C13 1.271524
C11 H17 1.086535
C11 H18 1.089737
C14 H21 1.087006
C14 H19 1.090408
C14 H20 1.092452
C15 H23 1.091164
C15 H22 1.086825
C15 H24 1.089168
C16 H27 1.085688
C16 H26 1.090354
C16 H25 1.090568

Total SCF energy

Value Units
Total Energy -2181.76610759 Eh
Nuclear Repulsion 1818.49888556 Eh
Electronic Energy -4000.26499315 Eh
One Electron Energy -6625.65444176 Eh
Two Electron Energy 2625.38944862 Eh
Potential Energy -4358.29638909 Eh
Kinetic Energy 2176.53028150 Eh
Virial Ratio 2.00240558
Dispersion correction -0.014201127 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.63872 -1.61044 -0.97172
y -1.16042 1.06934 -0.09108
z -1.17201 0.67310 -0.49891
μ [Debye] 2.78608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76610759 Eh
Final Single Point Energy -2181.78030872
Nuclear Repulsion 1818.49888556 Eh
Dispersion correction -0.014201127 Eh

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