GENERAL INFO

Title: Tetrachlorvinphos_CONF93_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390717
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 1.722885
Cl2 C14 1.717509
Cl3 C16 1.716221
Cl4 C17 1.713802
P5 O9 1.470958
P5 O6 1.625836
P5 O8 1.576371
P5 O7 1.585653
O6 C11 1.365888
O7 C18 1.433121
O8 C19 1.434917
C10 C12 1.395237
C10 C13 1.389539
C10 C11 1.474072
C11 C17 1.327915
C12 C15 1.381756
C13 C14 1.385149
C13 H20 1.081922
C14 C16 1.388830
C15 H21 1.081184
C15 C16 1.386660
C17 H22 1.080998
C18 H25 1.087478
C18 H23 1.088183
C18 H24 1.087709
C19 H28 1.089387
C19 H26 1.089440
C19 H27 1.086683

Solvation input

CPCM Dielectric -0.02666735Eh

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 -2869.76075456 Eh
Nuclear Repulsion 2303.96229523 Eh
Electronic Energy -5173.72304979 Eh
One Electron Energy -8540.95729351 Eh
Two Electron Energy 3367.23424372 Eh
Potential Energy -5733.25443510 Eh
Kinetic Energy 2863.49368054 Eh
Virial Ratio 2.00218861
Dispersion correction -0.018428111 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.43056 15.48142 1.05086
y -9.52865 8.24906 -1.27960
z -0.28762 1.67277 1.38516
μ [Debye] 5.48718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76075456 Eh
Final Single Point Energy -2869.77918267
CPCM Dielectric -0.02666735 Eh
Nuclear Repulsion 2303.96229523 Eh
Dispersion correction -0.018428111 Eh

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