GENERAL INFO

Title: Tetrachlorvinphos_CONF103_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390708
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 1.722015
Cl2 C14 1.717745
Cl3 C16 1.715720
Cl4 C17 1.717057
P5 O9 1.475930
P5 O8 1.581957
P5 O7 1.579752
P5 O6 1.621453
O6 C11 1.369660
O7 C18 1.437594
O8 C19 1.437560
C10 C11 1.477628
C10 C12 1.393108
C10 C13 1.391345
C11 C17 1.324903
C12 C15 1.384946
C13 C14 1.381964
C13 H20 1.082099
C14 C16 1.391439
C15 H21 1.081147
C15 C16 1.383536
C17 H22 1.080440
C18 H25 1.089038
C18 H23 1.085556
C18 H24 1.088745
C19 H28 1.085970
C19 H27 1.089310
C19 H26 1.089045

Solvation input

CPCM Dielectric -0.02816951Eh

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 -2869.74836481 Eh
Nuclear Repulsion 2295.42865693 Eh
Electronic Energy -5165.17702174 Eh
One Electron Energy -8524.86370550 Eh
Two Electron Energy 3359.68668376 Eh
Potential Energy -5733.24064922 Eh
Kinetic Energy 2863.49228440 Eh
Virial Ratio 2.00218477
Dispersion correction -0.017682956 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.25750 17.98135 -0.27615
y -6.87393 6.45228 -0.42165
z -4.67465 5.27652 0.60188
μ [Debye] 1.99544

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.74836481 Eh
Final Single Point Energy -2869.76604777
CPCM Dielectric -0.02816951 Eh
Nuclear Repulsion 2295.42865693 Eh
Dispersion correction -0.017682956 Eh

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