GENERAL INFO

Title: Dimethoate_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385045
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 2.089888
S1 C8 1.818435
S2 P3 1.916152
P3 O5 1.603555
P3 O4 1.604885
O4 C10 1.422943
O5 C11 1.427598
O6 C9 1.212071
N7 H15 1.004992
N7 C9 1.342404
N7 C12 1.441252
C8 C9 1.524097
C8 H14 1.091252
C8 H13 1.090668
C10 H17 1.087040
C10 H18 1.091945
C10 H16 1.090718
C11 H21 1.086858
C11 H20 1.090351
C11 H19 1.090499
C12 H22 1.090753
C12 H23 1.088520
C12 H24 1.086732

Total SCF energy

Value Units
Total Energy -1616.10818425 Eh
Nuclear Repulsion 1155.56232307 Eh
Electronic Energy -2771.67050732 Eh
One Electron Energy -4524.42787065 Eh
Two Electron Energy 1752.75736333 Eh
Potential Energy -3228.13792436 Eh
Kinetic Energy 1612.02974012 Eh
Virial Ratio 2.00253001
Dispersion correction -0.009850074 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.80761 -3.86818 -1.06057
y -0.56203 -0.33887 -0.90090
z 6.25769 -5.04521 1.21248
μ [Debye] 4.69135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.10818425 Eh
Final Single Point Energy -1616.11803432
Nuclear Repulsion 1155.56232307 Eh
Dispersion correction -0.009850074 Eh

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