GENERAL INFO

Title: Dimethoate_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385042
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 2.094583
S1 C8 1.819841
S2 P3 1.919890
P3 O4 1.603771
P3 O5 1.592408
O4 C10 1.424210
O5 C11 1.428697
O6 C9 1.211718
N7 H15 1.008598
N7 C12 1.441540
N7 C9 1.347705
C8 C9 1.522932
C8 H13 1.089908
C8 H14 1.090171
C10 H18 1.090074
C10 H17 1.091728
C10 H16 1.086896
C11 H19 1.086665
C11 H20 1.089778
C11 H21 1.090062
C12 H23 1.087041
C12 H22 1.087531
C12 H24 1.092199

Total SCF energy

Value Units
Total Energy -1616.10822427 Eh
Nuclear Repulsion 1183.24065947 Eh
Electronic Energy -2799.34888374 Eh
One Electron Energy -4579.91506918 Eh
Two Electron Energy 1780.56618544 Eh
Potential Energy -3228.13754027 Eh
Kinetic Energy 1612.02931599 Eh
Virial Ratio 2.00253029
Dispersion correction -0.011290568 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.90796 -4.55177 -0.64382
y -0.34266 0.40056 0.05790
z 3.78510 -3.75056 0.03455
μ [Debye] 1.64540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.10822427 Eh
Final Single Point Energy -1616.11951484
Nuclear Repulsion 1183.24065947 Eh
Dispersion correction -0.011290568 Eh

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