GENERAL INFO

Title: Tetrachlorvinphos_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390698
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 1.721621
Cl2 C14 1.716754
Cl3 C16 1.715653
Cl4 C17 1.716037
P5 O9 1.474156
P5 O7 1.578441
P5 O6 1.622405
P5 O8 1.587520
O6 C11 1.369597
O7 C18 1.437079
O8 C19 1.437681
C10 C11 1.474443
C10 C13 1.388450
C10 C12 1.394078
C11 C17 1.325775
C12 C15 1.381638
C13 H20 1.081773
C13 C14 1.384667
C14 C16 1.389408
C15 H21 1.081219
C15 C16 1.386639
C17 H22 1.080642
C18 H25 1.085984
C18 H24 1.089079
C18 H23 1.089199
C19 H27 1.088943
C19 H26 1.086077
C19 H28 1.088788

Solvation input

CPCM Dielectric -0.03234802Eh

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 -2869.75158807 Eh
Nuclear Repulsion 2298.29337825 Eh
Electronic Energy -5168.04496632 Eh
One Electron Energy -8530.37291403 Eh
Two Electron Energy 3362.32794771 Eh
Potential Energy -5733.23858459 Eh
Kinetic Energy 2863.48699652 Eh
Virial Ratio 2.00218775
Dispersion correction -0.017924235 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.71826 19.30208 -0.41618
y 5.34741 -3.11125 2.23617
z -6.35059 6.41437 0.06378
μ [Debye] 5.78375

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75158807 Eh
Final Single Point Energy -2869.7695123
CPCM Dielectric -0.03234802 Eh
Nuclear Repulsion 2298.29337825 Eh
Dispersion correction -0.017924235 Eh

Report data Creative Commons License
This HTML file Creative Commons License