GENERAL INFO

Title: Tetrachlorvinphos_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390753
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 1.723940
Cl2 C14 1.717600
Cl3 C16 1.715678
Cl4 C17 1.715892
P5 O9 1.471923
P5 O7 1.579496
P5 O8 1.586805
P5 O6 1.623590
O6 C11 1.367378
O7 C18 1.434404
O8 C19 1.433206
C10 C12 1.393885
C10 C13 1.392430
C10 C11 1.475623
C11 C17 1.325711
C12 C15 1.385570
C13 C14 1.381223
C13 H20 1.082049
C14 C16 1.391364
C15 H21 1.081258
C15 C16 1.383345
C17 H22 1.080613
C18 H23 1.087009
C18 H25 1.088729
C18 H24 1.090049
C19 H28 1.085557
C19 H26 1.089074
C19 H27 1.088198

Solvation input

CPCM Dielectric -0.02492879Eh

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 -2869.76047552 Eh
Nuclear Repulsion 2294.05642894 Eh
Electronic Energy -5163.81690447 Eh
One Electron Energy -8521.69207038 Eh
Two Electron Energy 3357.87516591 Eh
Potential Energy -5733.24438802 Eh
Kinetic Energy 2863.48391249 Eh
Virial Ratio 2.00219193
Dispersion correction -0.017993497 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.57590 19.46235 -1.11355
y -7.17231 6.95657 -0.21574
z 2.10915 -3.94491 -1.83576
μ [Debye] 5.48495

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76047552 Eh
Final Single Point Energy -2869.77846902
CPCM Dielectric -0.02492879 Eh
Nuclear Repulsion 2294.05642894 Eh
Dispersion correction -0.017993497 Eh

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