GENERAL INFO

Title: Tetrachlorvinphos_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390761
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 1.723663
Cl2 C14 1.718122
Cl3 C16 1.716000
Cl4 C17 1.716553
P5 O8 1.578413
P5 O9 1.470927
P5 O7 1.582595
P5 O6 1.628565
O6 C11 1.364224
O7 C18 1.435960
O8 C19 1.434382
C10 C13 1.392012
C10 C11 1.475883
C10 C12 1.394127
C11 C17 1.326867
C12 C15 1.384377
C13 C14 1.382562
C13 H20 1.082417
C14 C16 1.390758
C15 H21 1.081154
C15 C16 1.383958
C17 H22 1.080456
C18 H24 1.086669
C18 H25 1.089906
C18 H23 1.090065
C19 H27 1.090112
C19 H26 1.086745
C19 H28 1.089418

Solvation input

CPCM Dielectric -0.02551556Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2869.76117640 Eh
Nuclear Repulsion 2277.92523608 Eh
Electronic Energy -5147.68641248 Eh
One Electron Energy -8489.88495793 Eh
Two Electron Energy 3342.19854545 Eh
Potential Energy -5733.23360744 Eh
Kinetic Energy 2863.47243103 Eh
Virial Ratio 2.00219620
Dispersion correction -0.017081809 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.87638 21.71190 -1.16448
y 1.28675 0.16333 1.45008
z -3.83383 4.19742 0.36359
μ [Debye] 4.81666

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.7611764 Eh
Final Single Point Energy -2869.77825821
CPCM Dielectric -0.02551556 Eh
Nuclear Repulsion 2277.92523608 Eh
Dispersion correction -0.017081809 Eh

Report data Creative Commons License
This HTML file Creative Commons License