GENERAL INFO

Title: Dimethoate_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385046
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO3PS2
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 P3 2.074435
S1 C8 1.827438
S2 P3 1.931569
P3 O5 1.604238
P3 O4 1.595377
O4 C10 1.426183
O5 C11 1.423210
O6 C9 1.211387
N7 H15 1.010339
N7 C12 1.438927
N7 C9 1.347037
C8 C9 1.524552
C8 H13 1.087334
C8 H14 1.091286
C10 H17 1.090508
C10 H18 1.090420
C10 H16 1.086734
C11 H20 1.092038
C11 H21 1.086813
C11 H19 1.090659
C12 H24 1.086089
C12 H23 1.091151
C12 H22 1.091088

Total SCF energy

Value Units
Total Energy -1616.10784082 Eh
Nuclear Repulsion 1147.45507199 Eh
Electronic Energy -2763.56291282 Eh
One Electron Energy -4508.05343017 Eh
Two Electron Energy 1744.49051735 Eh
Potential Energy -3228.13910239 Eh
Kinetic Energy 1612.03126157 Eh
Virial Ratio 2.00252885
Dispersion correction -0.009538196 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.91809 -4.14433 -1.22624
y 4.93270 -4.35680 0.57590
z 4.59484 -3.61272 0.98212
μ [Debye] 4.25315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.10784082 Eh
Final Single Point Energy -1616.11737902
Nuclear Repulsion 1147.45507199 Eh
Dispersion correction -0.009538196 Eh

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