GENERAL INFO

Title: Tetrachlorvinphos_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390696
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4O4P
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 C12 1.720727
Cl2 C14 1.716850
Cl3 C16 1.716551
Cl4 C17 1.716570
P5 O9 1.473315
P5 O7 1.578370
P5 O6 1.621732
P5 O8 1.586517
O6 C11 1.369608
O7 C18 1.435274
O8 C19 1.436151
C10 C13 1.387881
C10 C11 1.475372
C10 C12 1.393697
C11 C17 1.325306
C12 C15 1.381786
C13 C14 1.384489
C13 H20 1.081597
C14 C16 1.389418
C15 H21 1.081158
C15 C16 1.386574
C17 H22 1.080560
C18 H25 1.086324
C18 H24 1.088682
C18 H23 1.089490
C19 H27 1.088586
C19 H26 1.088710
C19 H28 1.086889

Solvation input

CPCM Dielectric -0.03191404Eh

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 -2869.75131552 Eh
Nuclear Repulsion 2298.06256704 Eh
Electronic Energy -5167.81388256 Eh
One Electron Energy -8530.00615801 Eh
Two Electron Energy 3362.19227545 Eh
Potential Energy -5733.24263637 Eh
Kinetic Energy 2863.49132085 Eh
Virial Ratio 2.00218614
Dispersion correction -0.017852311 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.20279 19.55410 -0.64869
y 2.30969 -0.22120 2.08849
z -7.12468 6.67606 -0.44862
μ [Debye] 5.67445

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75131552 Eh
Final Single Point Energy -2869.76916783
CPCM Dielectric -0.03191404 Eh
Nuclear Repulsion 2298.06256704 Eh
Dispersion correction -0.017852311 Eh

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