GENERAL INFO

Title: Tetrachlorvinphos_CONF86_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390722
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 1.722982
Cl2 C14 1.717648
Cl3 C16 1.716308
Cl4 C17 1.713710
P5 O9 1.471003
P5 O6 1.624765
P5 O8 1.576423
P5 O7 1.587592
O6 C11 1.366076
O7 C18 1.433995
O8 C19 1.435009
C10 C12 1.395110
C10 C13 1.389330
C10 C11 1.474099
C11 C17 1.327832
C12 C15 1.381618
C13 C14 1.385367
C13 H20 1.081910
C14 C16 1.388859
C15 H21 1.081196
C15 C16 1.386717
C17 H22 1.081064
C18 H24 1.089383
C18 H25 1.087000
C18 H23 1.088724
C19 H26 1.089384
C19 H27 1.089510
C19 H28 1.086733

Solvation input

CPCM Dielectric -0.02681871Eh

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 -2869.76122554 Eh
Nuclear Repulsion 2301.64785744 Eh
Electronic Energy -5171.40908298 Eh
One Electron Energy -8536.39282908 Eh
Two Electron Energy 3364.98374610 Eh
Potential Energy -5733.25131772 Eh
Kinetic Energy 2863.49009218 Eh
Virial Ratio 2.00219003
Dispersion correction -0.018301769 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.62274 15.61786 0.99512
y -9.53703 8.28735 -1.24968
z -0.52120 1.92007 1.39887
μ [Debye] 5.39724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76122554 Eh
Final Single Point Energy -2869.77952731
CPCM Dielectric -0.02681871 Eh
Nuclear Repulsion 2301.64785744 Eh
Dispersion correction -0.018301769 Eh

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