GENERAL INFO

Title: Dimethoate_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285376
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 1.463796
C1 H13 1.088067
C1 H15 1.087359
C1 H14 1.085056
N2 C3 1.295686
N2 H16 1.007482
C3 C5 1.504042
C3 O4 1.286697
O4 H25 0.980379
C5 S6 1.805743
C5 H18 1.092869
C5 H17 1.089451
S6 P7 2.118936
P7 S8 1.885596
P7 O11 1.589246
P7 O9 1.583407
O9 C10 1.441095
C10 H20 1.089739
C10 H21 1.087807
C10 H19 1.085291
O11 C12 1.444183
C12 H23 1.088626
C12 H24 1.088486
C12 H22 1.085498

Total SCF energy

Value Units
Total Energy -1616.45602688 Eh
Nuclear Repulsion 1187.72324410 Eh
Electronic Energy -2804.17927098 Eh
One Electron Energy -4570.74550071 Eh
Two Electron Energy 1766.56622973 Eh
Potential Energy -3228.33422357 Eh
Kinetic Energy 1611.87819669 Eh
Virial Ratio 2.00284006
Dispersion correction -0.010584194 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.07240 -6.58968 3.48272
y 8.70688 -7.73984 0.96704
z 8.61835 -6.72630 1.89206
μ [Debye] 10.36991

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.45602688 Eh
Final Single Point Energy -1616.47881261
Nuclear Repulsion 1187.7232441 Eh
Zero point vibrational energy 0.19969533 Eh
Dispersion correction -0.010584194 Eh
Total enthalpy -1616.26199306 Eh
Final Gibbs free energy -1616.32191372 Eh

Report data Creative Commons License
This HTML file Creative Commons License