GENERAL INFO

Title: /low-field_CCS Dichlorvos_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495154
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 1.699758
Cl2 C11 1.705747
P3 O5 1.527563
P3 O4 1.528801
P3 O6 1.547563
P3 O7 1.547496
O4 C8 1.458740
O5 C9 1.459529
O6 C10 1.401647
O7 H19 0.962614
C8 H12 1.087294
C8 H13 1.086392
C8 H14 1.083734
C9 H15 1.083674
C9 H16 1.086437
C9 H17 1.087131
C10 C11 1.324599
C10 H18 1.078890

Total SCF energy

Value Units
Total Energy -1719.79076859962015 Eh
Nuclear Repulsion 1060.38123886132712 Eh
Electronic Energy -2780.17200901974684 Eh
One Electron Energy -4461.39863523584609 Eh
Two Electron Energy 1681.22662621609948 Eh
Potential Energy -3435.69100941873876 Eh
Kinetic Energy 1715.90024081911838 Eh
Virial Ratio 2.00226733914242

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 19.447656099 -16.748648296 2.699007803
y -9.472934930 8.553705250 -0.919229680
z 2.319764071 -1.549747224 0.770016847
μ [Debye] 7.506937913

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.7907686 Eh
Dispersion correction -0.00745367 Eh
Final Single Point Energy -1719.80933175 Eh
Nuclear Repulsion 1060.38123886 Eh
Zero point vibrational energy 0.13344389 Eh
Total enthalpy -1719.66077718 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02095542 Eh
Rotational entropy 0.01515196 Eh
Translational entropy 0.02000063 Eh
Final entropy 0.05610801 Eh
Final Gibbs free energy -1719.71688519 Eh

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