GENERAL INFO

Title: Tetrachlorvinphos_CONF83_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390723
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 1.720894
Cl2 C14 1.717004
Cl3 C16 1.716342
Cl4 C17 1.714729
P5 O7 1.576685
P5 O6 1.624338
P5 O9 1.470842
P5 O8 1.585333
O6 C11 1.367110
O7 C18 1.432338
O8 C19 1.432097
C10 C13 1.388181
C10 C12 1.394044
C10 C11 1.475308
C11 C17 1.326752
C12 C15 1.381466
C13 H20 1.081838
C13 C14 1.385288
C14 C16 1.388804
C15 C16 1.386767
C15 H21 1.081361
C17 H22 1.081026
C18 H24 1.086914
C18 H25 1.089929
C18 H23 1.089637
C19 H28 1.088937
C19 H27 1.089402
C19 H26 1.088301

Solvation input

CPCM Dielectric -0.02553136Eh

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 -2869.76107097 Eh
Nuclear Repulsion 2300.36797185 Eh
Electronic Energy -5170.12904282 Eh
One Electron Energy -8534.08247280 Eh
Two Electron Energy 3363.95342998 Eh
Potential Energy -5733.26466073 Eh
Kinetic Energy 2863.50358977 Eh
Virial Ratio 2.00218525
Dispersion correction -0.018028124 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.08813 15.76928 0.68115
y -9.45486 7.53804 -1.91682
z 6.67183 -7.07149 -0.39966
μ [Debye] 5.26949

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76107097 Eh
Final Single Point Energy -2869.77909909
CPCM Dielectric -0.02553136 Eh
Nuclear Repulsion 2300.36797185 Eh
Dispersion correction -0.018028124 Eh

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