GENERAL INFO

Title: dichlorvos_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389857
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H7Cl2O4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.714170
Cl2 C11 1.707774
P3 O5 1.586280
P3 O7 1.468676
P3 O6 1.619337
P3 O4 1.587571
O4 C8 1.425233
O5 C9 1.425412
O6 C10 1.356052
C8 H14 1.090529
C8 H12 1.089910
C8 H13 1.086981
C9 H15 1.090933
C9 H16 1.090299
C9 H17 1.086731
C10 H18 1.083637
C10 C11 1.326354

Total SCF energy

Value Units
Total Energy -1719.45755271 Eh
Nuclear Repulsion 978.81919423 Eh
Electronic Energy -2698.27674694 Eh
One Electron Energy -4317.06945828 Eh
Two Electron Energy 1618.79271134 Eh
Potential Energy -3434.96475138 Eh
Kinetic Energy 1715.50719867 Eh
Virial Ratio 2.00230273
Dispersion correction -0.006042078 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.93810 -21.82544 1.11266
y 1.21439 -1.17552 0.03887
z 4.24734 -4.43916 -0.19182
μ [Debye] 2.87157

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.45755271 Eh
Final Single Point Energy -1719.46359479
Nuclear Repulsion 978.81919423 Eh
Dispersion correction -0.006042078 Eh

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