GENERAL INFO

Title: Tetrachlorvinphos_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390671
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 1.721619
Cl2 C14 1.717047
Cl3 C16 1.715755
Cl4 C17 1.715454
P5 O8 1.581280
P5 O7 1.582148
P5 O9 1.476823
P5 O6 1.620997
O6 C11 1.373563
O7 C18 1.438232
O8 C19 1.437646
C10 C12 1.393593
C10 C13 1.388535
C10 C11 1.474449
C11 C17 1.325544
C12 C15 1.382083
C13 C14 1.384050
C13 H20 1.081355
C14 C16 1.389516
C15 C16 1.386364
C15 H21 1.081072
C17 H22 1.080670
C18 H23 1.088407
C18 H25 1.089271
C18 H24 1.085648
C19 H28 1.085928
C19 H26 1.089463
C19 H27 1.088918

Solvation input

CPCM Dielectric -0.02762088Eh

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 -2869.75163298 Eh
Nuclear Repulsion 2287.12881830 Eh
Electronic Energy -5156.88045128 Eh
One Electron Energy -8508.62375112 Eh
Two Electron Energy 3351.74329984 Eh
Potential Energy -5733.26002220 Eh
Kinetic Energy 2863.50838922 Eh
Virial Ratio 2.00218028
Dispersion correction -0.016927096 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.74242 18.29421 -0.44821
y -6.50703 5.85844 -0.64859
z 9.46328 -9.54595 -0.08267
μ [Debye] 2.01492

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75163298 Eh
Final Single Point Energy -2869.76856008
CPCM Dielectric -0.02762088 Eh
Nuclear Repulsion 2287.1288183 Eh
Dispersion correction -0.016927096 Eh

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