GENERAL INFO

Title: DICHLORVOS_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285634
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C4H8Cl2O4P
Calculation type: Geometry optimization Minimum
Method: ( 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 1.698079
Cl2 C11 1.710906
P3 O6 1.548191
P3 O7 1.544317
P3 O4 1.529702
P3 O5 1.529436
O4 C8 1.458949
O5 C9 1.458875
O6 C10 1.400642
O7 H19 0.963542
C8 H14 1.087493
C8 H13 1.086379
C8 H12 1.083726
C9 H16 1.087562
C9 H15 1.086467
C9 H17 1.083735
C10 C11 1.324807
C10 H18 1.078700

Total SCF energy

Value Units
Total Energy -1719.80200990 Eh
Nuclear Repulsion 1022.69056486 Eh
Electronic Energy -2742.49257476 Eh
One Electron Energy -4386.17371649 Eh
Two Electron Energy 1643.68114174 Eh
Potential Energy -3435.78024628 Eh
Kinetic Energy 1715.97823638 Eh
Virial Ratio 2.00222833
Dispersion correction -0.007332228 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -23.69031 20.85731 -2.83299
y 2.44746 -2.31549 0.13197
z -2.69603 2.61889 -0.07714
μ [Debye] 7.21137

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.8020099 Eh
Nuclear Repulsion 1022.69056486 Eh
Zero point vibrational energy 0.13333367 Eh
Dispersion correction -0.007332228 Eh

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