GENERAL INFO

Title: Tetrachlorvinphos_CONF73_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390729
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 1.721553
Cl2 C14 1.717714
Cl3 C16 1.716361
Cl4 C17 1.715828
P5 O7 1.578102
P5 O6 1.623548
P5 O9 1.472200
P5 O8 1.587849
O6 C11 1.368072
O7 C18 1.434520
O8 C19 1.433116
C10 C13 1.388295
C10 C12 1.394143
C10 C11 1.475516
C11 C17 1.325970
C12 C15 1.381454
C13 C14 1.385654
C13 H20 1.081795
C14 C16 1.389411
C15 C16 1.387115
C15 H21 1.081366
C17 H22 1.080891
C18 H24 1.086886
C18 H25 1.089939
C18 H23 1.089420
C19 H28 1.089699
C19 H26 1.089364
C19 H27 1.086786

Solvation input

CPCM Dielectric -0.02522961Eh

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 -2869.76138214 Eh
Nuclear Repulsion 2303.31378484 Eh
Electronic Energy -5173.07516698 Eh
One Electron Energy -8540.16506341 Eh
Two Electron Energy 3367.08989643 Eh
Potential Energy -5733.25238234 Eh
Kinetic Energy 2863.49100021 Eh
Virial Ratio 2.00218977
Dispersion correction -0.018057430 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.92972 16.11280 0.18307
y -9.66313 7.86410 -1.79903
z 5.90836 -6.72144 -0.81308
μ [Debye] 5.03963

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76138214 Eh
Final Single Point Energy -2869.77943957
CPCM Dielectric -0.02522961 Eh
Nuclear Repulsion 2303.31378484 Eh
Dispersion correction -0.018057430 Eh

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