GENERAL INFO

Title: Dimethoate_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385047
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 1.827591
S1 P3 2.095901
S2 P3 1.920866
P3 O4 1.605205
P3 O5 1.592290
O4 C10 1.423651
O5 C11 1.424976
O6 C9 1.211395
N7 C12 1.438775
N7 H15 1.010531
N7 C9 1.346602
C8 H14 1.087258
C8 H13 1.091520
C8 C9 1.525369
C10 H16 1.090752
C10 H18 1.092070
C10 H17 1.086948
C11 H19 1.086921
C11 H20 1.091926
C11 H21 1.089912
C12 H24 1.090924
C12 H23 1.085950
C12 H22 1.091022

Total SCF energy

Value Units
Total Energy -1616.10725006 Eh
Nuclear Repulsion 1149.35452880 Eh
Electronic Energy -2765.46177886 Eh
One Electron Energy -4511.79450526 Eh
Two Electron Energy 1746.33272640 Eh
Potential Energy -3228.12358630 Eh
Kinetic Energy 1612.01633624 Eh
Virial Ratio 2.00253776
Dispersion correction -0.009675694 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.12367 -1.58474 -1.46107
y 1.07976 -1.18096 -0.10120
z -6.23381 6.15185 -0.08196
μ [Debye] 3.72846

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.10725006 Eh
Final Single Point Energy -1616.11692576
Nuclear Repulsion 1149.3545288 Eh
Dispersion correction -0.009675694 Eh

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