GENERAL INFO

Title: dichlorvos_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389851
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 1.713648
Cl2 C11 1.711297
P3 O4 1.585414
P3 O6 1.617122
P3 O5 1.580231
P3 O7 1.472652
O4 C8 1.437148
O5 C9 1.439071
O6 C10 1.360644
C8 H14 1.088092
C8 H12 1.084935
C8 H13 1.088531
C9 H15 1.088835
C9 H16 1.089279
C9 H17 1.085723
C10 C11 1.325553
C10 H18 1.083425

Solvation input

CPCM Dielectric -0.02695190Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1719.46368047 Eh
Nuclear Repulsion 982.01248468 Eh
Electronic Energy -2701.47616514 Eh
One Electron Energy -4323.53788334 Eh
Two Electron Energy 1622.06171819 Eh
Potential Energy -3434.92646485 Eh
Kinetic Energy 1715.46278438 Eh
Virial Ratio 2.00233225
Dispersion correction -0.006357448 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.48288 -21.38574 1.09714
y -0.38217 -0.35595 -0.73812
z -3.97973 2.03242 -1.94731
μ [Debye] 5.98298

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.46368047 Eh
Final Single Point Energy -1719.47003791
CPCM Dielectric -0.0269519 Eh
Nuclear Repulsion 982.01248468 Eh
Dispersion correction -0.006357448 Eh

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