GENERAL INFO

Title: dichlorvos_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389861
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 1.715220
Cl2 C11 1.705740
P3 O4 1.600213
P3 O6 1.616871
P3 O5 1.587921
P3 O7 1.462423
O4 C8 1.426685
O5 C9 1.426660
O6 C10 1.355241
C8 H14 1.089851
C8 H12 1.086748
C8 H13 1.091205
C9 H15 1.090548
C9 H16 1.089896
C9 H17 1.086615
C10 C11 1.326598
C10 H18 1.083290

Total SCF energy

Value Units
Total Energy -1719.45524942 Eh
Nuclear Repulsion 982.76350486 Eh
Electronic Energy -2702.21875428 Eh
One Electron Energy -4324.77636939 Eh
Two Electron Energy 1622.55761510 Eh
Potential Energy -3434.96134591 Eh
Kinetic Energy 1715.50609648 Eh
Virial Ratio 2.00230203
Dispersion correction -0.006329348 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.25228 -21.45216 0.80012
y 0.10339 -0.48531 -0.38193
z -3.81985 2.65911 -1.16074
μ [Debye] 3.71257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.45524942 Eh
Final Single Point Energy -1719.46157877
Nuclear Repulsion 982.76350486 Eh
Dispersion correction -0.006329348 Eh

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