GENERAL INFO

Title: Tetrachlorvinphos_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390758
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 1.720887
Cl2 C14 1.717455
Cl3 C16 1.716271
Cl4 C17 1.716799
P5 O9 1.470644
P5 O7 1.578755
P5 O6 1.622852
P5 O8 1.588737
O6 C11 1.365790
O7 C18 1.433705
O8 C19 1.434499
C10 C11 1.475894
C10 C13 1.387807
C10 C12 1.393398
C11 C17 1.325800
C12 C15 1.381587
C13 C14 1.384382
C13 H20 1.081520
C14 C16 1.389259
C15 H21 1.080969
C15 C16 1.386704
C17 H22 1.080769
C18 H25 1.086924
C18 H24 1.088960
C18 H23 1.089934
C19 H26 1.089012
C19 H28 1.086567
C19 H27 1.088549

Solvation input

CPCM Dielectric -0.02573994Eh

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 -2869.76162687 Eh
Nuclear Repulsion 2298.27584293 Eh
Electronic Energy -5168.03746981 Eh
One Electron Energy -8530.37362950 Eh
Two Electron Energy 3362.33615970 Eh
Potential Energy -5733.26046596 Eh
Kinetic Energy 2863.49883909 Eh
Virial Ratio 2.00218711
Dispersion correction -0.017811011 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.21693 19.56387 -0.65306
y 2.16718 -0.29811 1.86907
z -7.21546 6.76753 -0.44794
μ [Debye] 5.15964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76162687 Eh
Final Single Point Energy -2869.77943788
CPCM Dielectric -0.02573994 Eh
Nuclear Repulsion 2298.27584293 Eh
Dispersion correction -0.017811011 Eh

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