GENERAL INFO

Title: Tetrachlorvinphos_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390746
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 1.725264
Cl2 C14 1.718333
Cl3 C16 1.716097
Cl4 C17 1.714348
P5 O9 1.473154
P5 O8 1.582582
P5 O7 1.582957
P5 O6 1.620751
O6 C11 1.370173
O7 C18 1.433657
O8 C19 1.434447
C10 C13 1.394120
C10 C11 1.473513
C10 C12 1.395532
C11 C17 1.326429
C12 C15 1.385545
C13 C14 1.381111
C13 H20 1.082392
C14 C16 1.391414
C15 C16 1.383148
C15 H21 1.081430
C17 H22 1.079460
C18 H25 1.086800
C18 H23 1.090147
C18 H24 1.090035
C19 H26 1.089940
C19 H27 1.089600
C19 H28 1.087034

Solvation input

CPCM Dielectric -0.02370788Eh

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 -2869.76146839 Eh
Nuclear Repulsion 2259.89628277 Eh
Electronic Energy -5129.65775115 Eh
One Electron Energy -8454.07140613 Eh
Two Electron Energy 3324.41365498 Eh
Potential Energy -5733.24758072 Eh
Kinetic Energy 2863.48611233 Eh
Virial Ratio 2.00219151
Dispersion correction -0.016124239 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.01523 21.72181 -0.29343
y -3.85621 4.08565 0.22944
z 8.48171 -7.67977 0.80194
μ [Debye] 2.24751

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76146839 Eh
Final Single Point Energy -2869.77759263
CPCM Dielectric -0.02370788 Eh
Nuclear Repulsion 2259.89628277 Eh
Dispersion correction -0.016124239 Eh

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