GENERAL INFO

Title: Isoxathion_CONF100_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382869
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H16NO4PS
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 P2 1.915243
P2 O4 1.582722
P2 O3 1.637286
P2 O5 1.584650
O3 C10 1.345216
O4 C12 1.435877
O5 C13 1.435934
O6 N7 1.356326
O6 C8 1.336865
N7 C10 1.297834
C8 C9 1.454403
C8 C11 1.357412
C9 C14 1.394511
C9 C15 1.394362
C10 C11 1.411366
C11 H21 1.074782
C12 H23 1.091928
C12 C18 1.510387
C12 H22 1.089067
C13 H25 1.092822
C13 H24 1.089811
C13 C19 1.509922
C14 H26 1.081440
C14 C16 1.384817
C15 C17 1.383050
C15 H27 1.082354
C16 H34 1.081751
C16 C20 1.386946
C17 H35 1.081648
C17 C20 1.387664
C18 H30 1.089871
C18 H29 1.090538
C18 H28 1.089048
C19 H32 1.089323
C19 H31 1.088957
C19 H33 1.090369
C20 H36 1.081698

Total SCF energy

Value Units
Total Energy -1600.36789458 Eh
Nuclear Repulsion 1881.03516508 Eh
Electronic Energy -3481.40305966 Eh
One Electron Energy -5935.11879150 Eh
Two Electron Energy 2453.71573184 Eh
Potential Energy -3195.70315796 Eh
Kinetic Energy 1595.33526338 Eh
Virial Ratio 2.00315459
Dispersion correction -0.016023140 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.50457 2.03291 0.52834
y -2.73277 2.18493 -0.54784
z 6.34535 -5.84382 0.50153
μ [Debye] 2.31681

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1600.36789458 Eh
Final Single Point Energy -1600.38391772
Nuclear Repulsion 1881.03516508 Eh
Dispersion correction -0.016023140 Eh

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