GENERAL INFO

Title: Tetrachlorvinphos_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390762
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 1.723396
Cl2 C14 1.718328
Cl3 C16 1.716620
Cl4 C17 1.716752
P5 O8 1.583151
P5 O9 1.473333
P5 O7 1.582203
P5 O6 1.625801
O6 C11 1.366744
O7 C18 1.435162
O8 C19 1.435773
C10 C13 1.392864
C10 C12 1.394741
C10 C11 1.476429
C11 C17 1.326346
C12 C15 1.385296
C13 C14 1.382000
C13 H20 1.082063
C14 C16 1.391026
C15 H21 1.081405
C15 C16 1.383821
C17 H22 1.080398
C18 H23 1.089797
C18 H25 1.089358
C18 H24 1.086788
C19 H28 1.090360
C19 H26 1.086634
C19 H27 1.089819

Solvation input

CPCM Dielectric -0.02267867Eh

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 -2869.76066990 Eh
Nuclear Repulsion 2290.56767075 Eh
Electronic Energy -5160.32834065 Eh
One Electron Energy -8514.89576436 Eh
Two Electron Energy 3354.56742371 Eh
Potential Energy -5733.23609241 Eh
Kinetic Energy 2863.47542251 Eh
Virial Ratio 2.00219497
Dispersion correction -0.017841335 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.74449 17.73981 -0.00468
y -5.57695 5.72327 0.14632
z 6.56300 -6.11482 0.44818
μ [Debye] 1.19842

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.7606699 Eh
Final Single Point Energy -2869.77851124
CPCM Dielectric -0.02267867 Eh
Nuclear Repulsion 2290.56767075 Eh
Dispersion correction -0.017841335 Eh

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