GENERAL INFO

Title: Tetrachlorvinphos_CONF118_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390765
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 1.722372
Cl2 C14 1.717031
Cl3 C16 1.716600
Cl4 C17 1.715779
P5 O9 1.474735
P5 O7 1.582132
P5 O6 1.622265
P5 O8 1.583798
O6 C11 1.371262
O7 C18 1.435720
O8 C19 1.435966
C10 C13 1.387673
C10 C12 1.392126
C10 C11 1.477501
C11 C17 1.323783
C12 C15 1.382626
C13 C14 1.385366
C13 H20 1.082050
C14 C16 1.390362
C15 C16 1.386246
C15 H21 1.081326
C17 H22 1.080972
C18 H25 1.089935
C18 H24 1.089285
C18 H23 1.086886
C19 H26 1.089363
C19 H28 1.089892
C19 H27 1.086608

Solvation input

CPCM Dielectric -0.02318323Eh

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 -2869.76190448 Eh
Nuclear Repulsion 2260.76712806 Eh
Electronic Energy -5130.52903254 Eh
One Electron Energy -8455.60345611 Eh
Two Electron Energy 3325.07442357 Eh
Potential Energy -5733.25000262 Eh
Kinetic Energy 2863.48809814 Eh
Virial Ratio 2.00219097
Dispersion correction -0.016401763 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.30987 20.16572 -0.14415
y -1.93184 1.28194 -0.64990
z 10.44662 -10.30713 0.13949
μ [Debye] 1.72880

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76190448 Eh
Final Single Point Energy -2869.77830624
CPCM Dielectric -0.02318323 Eh
Nuclear Repulsion 2260.76712806 Eh
Dispersion correction -0.016401763 Eh

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