GENERAL INFO

Title: Tetrachlorvinphos_CONF98_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390713
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 1.724028
Cl2 C14 1.717160
Cl3 C16 1.715869
Cl4 C17 1.716137
P5 O8 1.580797
P5 O9 1.470773
P5 O7 1.576820
P5 O6 1.630803
O6 C11 1.365892
O7 C18 1.434227
O8 C19 1.434844
C10 C13 1.391174
C10 C11 1.476349
C10 C12 1.392947
C11 C17 1.326076
C12 C15 1.385543
C13 C14 1.380907
C13 H20 1.082015
C14 C16 1.391811
C15 C16 1.383338
C15 H21 1.081270
C17 H22 1.080665
C18 H25 1.089240
C18 H24 1.086416
C18 H23 1.089751
C19 H27 1.089734
C19 H26 1.089756
C19 H28 1.087061

Solvation input

CPCM Dielectric -0.02456706Eh

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 -2869.76003707 Eh
Nuclear Repulsion 2282.05086009 Eh
Electronic Energy -5151.81089716 Eh
One Electron Energy -8498.12872139 Eh
Two Electron Energy 3346.31782423 Eh
Potential Energy -5733.24543400 Eh
Kinetic Energy 2863.48539692 Eh
Virial Ratio 2.00219126
Dispersion correction -0.017466302 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.64644 22.31233 -1.33411
y -1.62389 2.00537 0.38149
z -2.11020 3.41837 1.30817
μ [Debye] 4.84723

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76003707 Eh
Final Single Point Energy -2869.77750337
CPCM Dielectric -0.02456706 Eh
Nuclear Repulsion 2282.05086009 Eh
Dispersion correction -0.017466302 Eh

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