GENERAL INFO

Title: Tetrachlorvinphos_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390760
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 1.723832
Cl2 C14 1.717764
Cl3 C16 1.716046
Cl4 C17 1.716112
P5 O8 1.583785
P5 O9 1.470433
P5 O7 1.577521
P5 O6 1.629270
O6 C11 1.365111
O7 C18 1.433684
O8 C19 1.435983
C10 C13 1.391789
C10 C12 1.394145
C10 C11 1.475338
C11 C17 1.326822
C12 C15 1.384652
C13 H20 1.082317
C13 C14 1.382079
C14 C16 1.390408
C15 H21 1.081176
C15 C16 1.383843
C17 H22 1.080426
C18 H23 1.090127
C18 H25 1.089364
C18 H24 1.086726
C19 H26 1.086632
C19 H28 1.089901
C19 H27 1.090044

Solvation input

CPCM Dielectric -0.02541964Eh

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 -2869.76133960 Eh
Nuclear Repulsion 2276.15837355 Eh
Electronic Energy -5145.91971315 Eh
One Electron Energy -8486.34833105 Eh
Two Electron Energy 3340.42861790 Eh
Potential Energy -5733.23908828 Eh
Kinetic Energy 2863.47774867 Eh
Virial Ratio 2.00219439
Dispersion correction -0.017034546 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.60814 20.69933 -0.90881
y -1.19441 2.50718 1.31277
z 8.51986 -7.56408 0.95578
μ [Debye] 4.72994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.7613396 Eh
Final Single Point Energy -2869.77837415
CPCM Dielectric -0.02541964 Eh
Nuclear Repulsion 2276.15837355 Eh
Dispersion correction -0.017034546 Eh

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