GENERAL INFO

Title: Dimethoate_0e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285375
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H13NO3PS2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.454383
C1 H13 1.088757
C1 H14 1.088668
C1 H15 1.085913
N2 C3 1.328681
N2 H16 1.003819
C3 C5 1.517584
C3 O4 1.227886
C5 S6 1.811030
C5 H18 1.089528
C5 H17 1.089101
S6 P7 2.046847
P7 S8 2.041708
P7 O9 1.553280
P7 O11 1.550618
S8 H25 1.348277
O9 C10 1.446659
C10 H20 1.088468
C10 H21 1.088377
C10 H19 1.084349
O11 C12 1.449480
C12 H23 1.087052
C12 H24 1.086351
C12 H22 1.084760

Total SCF energy

Value Units
Total Energy -1616.45873055 Eh
Nuclear Repulsion 1170.95784887 Eh
Electronic Energy -2787.41657941 Eh
One Electron Energy -4537.39835844 Eh
Two Electron Energy 1749.98177903 Eh
Potential Energy -3228.34511772 Eh
Kinetic Energy 1611.88638718 Eh
Virial Ratio 2.00283664
Dispersion correction -0.010723886 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.63322 7.02244 -0.61078
y -6.01990 5.90355 -0.11635
z 5.40706 -4.68505 0.72201
μ [Debye] 2.42190

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.45873055 Eh
Final Single Point Energy -1616.4736241
Nuclear Repulsion 1170.95784887 Eh
Zero point vibrational energy 0.19556342 Eh
Dispersion correction -0.010723886 Eh
Total enthalpy -1616.26039703 Eh
Final Gibbs free energy -1616.32122451 Eh

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