GENERAL INFO

Title: /low-field_CCS Dichlorvos_C10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495156
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C4H8Cl2O4P
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
Cl1 C11 1.698158
Cl2 C11 1.715132
P3 O5 1.535666
P3 O6 1.548941
P3 O7 1.542046
P3 O4 1.526759
O4 C8 1.458627
O5 C9 1.455554
O6 C10 1.388259
O7 H19 0.964204
C8 H12 1.087652
C8 H13 1.083725
C8 H14 1.086254
C9 H16 1.086780
C9 H15 1.084176
C9 H17 1.088121
C10 C11 1.325270
C10 H18 1.079091

Total SCF energy

Value Units
Total Energy -1719.79013853437914 Eh
Nuclear Repulsion 1050.80410163744523 Eh
Electronic Energy -2770.59423740188140 Eh
One Electron Energy -4441.74031617018318 Eh
Two Electron Energy 1671.14607876830178 Eh
Potential Energy -3435.66766009846287 Eh
Kinetic Energy 1715.87752156408351 Eh
Virial Ratio 2.00228024257042

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 18.553993298 -16.485899141 2.068094157
y -11.581096204 10.488199325 -1.092896879
z -1.285272442 0.961336838 -0.323935604
μ [Debye] 6.002288633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.79013853 Eh
Dispersion correction -0.00797507 Eh
Final Single Point Energy -1719.80624182 Eh
Nuclear Repulsion 1050.80410164 Eh
Zero point vibrational energy 0.13328666 Eh
Total enthalpy -1719.65781351 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02082676 Eh
Rotational entropy 0.01501276 Eh
Translational entropy 0.02000063 Eh
Final entropy 0.05584015 Eh
Final Gibbs free energy -1719.71365366 Eh

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