GENERAL INFO

Title: dichlorvos_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389858
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 1.711630
Cl2 C11 1.708955
P3 O4 1.596597
P3 O6 1.617403
P3 O5 1.591615
P3 O7 1.462687
O4 C8 1.426673
O5 C9 1.424664
O6 C10 1.355837
C8 H14 1.089730
C8 H12 1.086814
C8 H13 1.090377
C9 H16 1.090580
C9 H17 1.090284
C9 H15 1.086833
C10 H18 1.083322
C10 C11 1.326621

Total SCF energy

Value Units
Total Energy -1719.45514179 Eh
Nuclear Repulsion 1001.14864764 Eh
Electronic Energy -2720.60378943 Eh
One Electron Energy -4361.51603256 Eh
Two Electron Energy 1640.91224314 Eh
Potential Energy -3434.96176739 Eh
Kinetic Energy 1715.50662560 Eh
Virial Ratio 2.00230166
Dispersion correction -0.007052150 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.48288 -19.04302 0.43986
y 3.49657 -3.64196 -0.14539
z -3.50652 2.29067 -1.21584
μ [Debye] 3.30717

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.45514179 Eh
Final Single Point Energy -1719.46219394
Nuclear Repulsion 1001.14864764 Eh
Dispersion correction -0.007052150 Eh

Report data Creative Commons License
This HTML file Creative Commons License