GENERAL INFO

Title: Dimethoate_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385049
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 C8 1.822154
S1 P3 2.077655
S2 P3 1.931881
P3 O4 1.596123
P3 O5 1.604267
O4 C10 1.425590
O5 C11 1.423960
O6 C9 1.210037
N7 C12 1.438924
N7 H15 1.008790
N7 C9 1.349854
C8 H14 1.089010
C8 H13 1.090993
C8 C9 1.521662
C10 H17 1.090294
C10 H18 1.086768
C10 H16 1.090944
C11 H21 1.091487
C11 H20 1.090471
C11 H19 1.086718
C12 H23 1.091163
C12 H22 1.086068
C12 H24 1.090776

Total SCF energy

Value Units
Total Energy -1616.10786571 Eh
Nuclear Repulsion 1169.47735931 Eh
Electronic Energy -2785.58522502 Eh
One Electron Energy -4552.21548700 Eh
Two Electron Energy 1766.63026197 Eh
Potential Energy -3228.13925422 Eh
Kinetic Energy 1612.03138851 Eh
Virial Ratio 2.00252878
Dispersion correction -0.010436535 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.18821 0.20870 -0.97952
y 7.13630 -6.50308 0.63322
z -1.90633 2.74776 0.84142
μ [Debye] 3.65561

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.10786571 Eh
Final Single Point Energy -1616.11830225
Nuclear Repulsion 1169.47735931 Eh
Dispersion correction -0.010436535 Eh

Report data Creative Commons License
This HTML file Creative Commons License